CC(N)=O Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.0440 0.3480 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 1.3400 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.0110 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.3290 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.4290 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.7860 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5800 -1.6660 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -0.8090 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 1.4830 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 M END > 60-35-5 > 1.58 $$$$ CNN Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.0480 -0.1910 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9350 0.4470 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -0.8580 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -0.7930 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 0.6450 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.2750 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -0.2010 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 0.3410 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -0.6630 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 60-34-4 > 1.34 $$$$ CC(O)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.9180 0.2920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 1.3550 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.0540 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -0.2520 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5660 0.1010 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 -1.2020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 -1.2220 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 0.9830 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 M END > 64-19-7 > 1.22 $$$$ C1CCCN1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 -0.6070 -1.1410 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -1.3000 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 -2.0530 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.7780 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.2160 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 -1.1450 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8760 0.7410 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 1.1290 0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 1.1140 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 1.1670 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.3520 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 2.0810 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.0260 -0.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 0.0220 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 13 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 123-75-1 > 1.15 $$$$ NC([NH]O)=O Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 1.4210 0.3670 0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -0.1840 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 1.3200 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -0.3220 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.4700 0.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.3550 -0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0810 -0.2670 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 -1.1950 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -1.5440 0.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 M END > 127-07-1 > 1.12 $$$$ OC(CO)CO Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 0.1930 -1.4090 0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 -2.1440 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.2510 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -0.5430 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 0.2140 -0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.1060 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -0.5760 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 0.5150 0.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -0.2090 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 0.8120 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.7310 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.0530 1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 0.2980 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.5970 0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 56-81-5 > 1.12 $$$$ CC(N(C)C)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.8620 0.7810 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 0.5020 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7600 1.3190 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.4210 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0130 -0.4680 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 -0.2880 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 1.0080 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 1.8220 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 0.9960 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.1850 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -1.4570 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -2.3900 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -1.4690 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -1.3920 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 -1.5700 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 M END > 127-19-5 > 1.11 $$$$ c1cccnn1 Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 0.4240 1.3210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 2.4030 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 0.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 1.2580 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.6920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 -1.2610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -1.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -2.4020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -0.6610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 0.6640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 289-80-5 > 1.1 $$$$ c1ccncn1 Tingjun 2D 10 10 0 0 0 0 0 0 0 0 1 V2000 1.1700 0.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1390 0.9060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.2340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 0.4150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 0.9020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.9330 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -1.5380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -2.6230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.9310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 289-95-2 > 1.1 $$$$ OC(CO)C(O)C(O)C(O)CO Tingjun 3D 26 25 0 0 1 0 0 0 0 0 1 V2000 -2.9070 -1.2420 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -0.9930 -0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 -0.2900 -0.4450 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7790 -0.4940 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 1.1480 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 1.8610 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4320 1.2460 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.5050 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 2.4450 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -0.6210 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6880 -0.3170 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -2.0600 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 -2.3610 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 -0.0270 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7910 -0.3330 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 1.4050 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 1.7390 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -0.5850 0.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8620 -0.3650 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 -2.0080 0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -2.3330 0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 0.0310 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1370 -0.4730 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.1110 -1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3980 1.4290 0.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.8040 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > 50-70-4 > 1.09 $$$$ CC(N)CC(O)=O Tingjun 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 -0.8120 -1.3640 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 -1.8100 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 -1.7860 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 -1.6840 -0.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.1620 -0.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5720 0.5230 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 0.7070 0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1460 0.3870 1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 1.7240 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 0.6350 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.7280 0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3490 0.2480 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.1840 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 0.5470 -1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.2140 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -0.4150 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 541-48-0 > 1.08 $$$$ C1CNCCN1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 0.7440 1.2180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 1.3220 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 2.1050 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8020 1.1860 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 1.2950 1.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 2.0480 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -0.0340 -0.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.0340 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.2180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.3230 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.1060 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8030 -1.1860 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -1.2910 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -2.0490 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3740 0.0330 -0.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 0.0330 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 110-85-0 > 1.07 $$$$ C1CCCCN1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -0.7850 1.1860 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 1.2230 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 2.0880 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 1.1950 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 2.1020 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.2200 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -0.0370 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0350 0.1820 -0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0710 -0.2750 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -1.2480 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 -1.2970 -1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.1690 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -1.1750 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -2.0680 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6580 -1.1600 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 0.0050 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2820 0.2260 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 16 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 110-89-4 > 1.07 $$$$ Oc1ccncc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2830 0.0790 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6080 -0.8370 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 1.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 2.2120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 2.1560 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 0.0980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -1.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.1420 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 -2.1070 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 626-64-2 > 1.02 $$$$ Oc1ncccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5280 0.0180 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.9780 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 0.0310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 1.2620 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 1.3060 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 2.3030 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 0.1750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 0.2700 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.0820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 -1.9860 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -1.1620 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -2.1130 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 11 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 72762-00-6 > 1.02 $$$$ OC(CCCC(O)=O)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.9930 -0.1960 -0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 0.7820 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.7470 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 0.2810 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -0.1920 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 1.0650 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0700 0.8860 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 1.7480 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7210 1.2750 -1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 -0.0960 -0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.4030 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.9570 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -0.6170 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.2190 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -0.2360 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 -1.6640 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 -1.9540 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 110-94-1 > 1 $$$$ CN1CCOCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 -2.0420 0.0220 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 0.7210 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8200 0.4110 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -0.9220 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -0.1730 0.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 1.0870 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.9670 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 1.1020 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.1880 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8210 1.1900 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 2.1240 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0840 0.1140 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1030 0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -1.9360 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -1.1290 1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -1.2420 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -1.2030 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -2.2160 0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 16 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 109-02-4 > 1 $$$$ NC(OC)=O Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 1.8400 -0.5510 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -0.1140 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -1.5570 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 0.2200 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3800 -0.5700 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6110 0.1550 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.5680 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.7980 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.7460 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 1.4410 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 M END > 598-55-0 > 0.97 $$$$ O=C(C=CC=C1)N1C Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.5490 1.8250 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.0810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 1.6750 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 2.7560 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 0.8850 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.3040 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 -0.5490 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 -1.1590 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.1000 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -2.1770 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -0.3150 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9470 -0.9460 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4360 -0.7250 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.0300 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5550 -0.5250 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 694-85-9 > 0.96 $$$$ OC(CCl)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6220 -1.5000 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3350 -1.7230 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 -0.1590 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 0.7040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3990 1.3780 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4200 1.2690 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8770 -0.2790 0.0600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.3110 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 M END > 79-11-8 > 0.93 $$$$ NC(OCC)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.5420 -1.0070 -0.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.5610 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 -1.4880 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 0.3370 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 1.0810 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7190 0.5690 -0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 1.3950 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.2180 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 0.0980 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7650 0.9160 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 -0.2620 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 -0.7040 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 0.8450 0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 51-79-6 > 0.85 $$$$ O=C(C1=CCCN(C)C1)OC Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 2.2290 1.5940 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8500 0.4540 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 0.0480 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 -1.2070 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -1.9970 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 -1.5910 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -2.5060 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -1.8310 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 -0.4960 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.5540 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -0.7000 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.8770 -0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2410 1.1330 1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2930 0.9320 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 0.5330 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0700 2.1890 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 1.1540 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.3360 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 2.0990 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.5900 0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -0.2680 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 0.1600 -0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.4220 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -1.1910 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 M END > 63-75-2 > 0.81 $$$$ Oc1cc(O)ccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.3680 1.2810 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 0.6560 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.5600 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2680 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 2.3530 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 0.5600 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.2790 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 0.6540 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 -0.8370 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 -1.3910 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.5330 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -2.6190 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.8370 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -1.3930 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108-46-3 > 0.81 $$$$ c1cnccc1 Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 -0.4750 1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.1590 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 2.0540 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -0.0080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -2.0690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4880 -1.2010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 -2.1490 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 0.0060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 0.0120 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 M END > 110-86-1 > 0.76 $$$$ CC1CNCCN1 Tingjun 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 -1.8560 0.1240 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 1.0460 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 0.1220 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -0.7150 -0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0720 0.0380 0.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8060 0.1060 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 1.2170 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.1630 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 1.2550 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 1.1300 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 1.8820 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -0.1700 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 -0.2480 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -0.2150 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.3610 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -1.4480 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 -2.2900 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -1.2740 0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 -1.3620 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 109-07-9 > 0.74 $$$$ O1CC(O)C(O)C(O)C1(O)CO Tingjun 3D 24 24 0 0 1 0 0 0 0 0 1 V2000 -0.7880 1.1300 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 1.5320 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.2530 -1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 2.0700 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 0.3200 -0.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6340 0.0910 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.5820 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1520 1.3790 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -0.9340 -0.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5090 -1.6130 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9960 -1.6120 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.0110 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 -0.5950 0.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5850 -1.5020 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 0.1030 1.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -0.4240 2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2540 0.3370 0.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6870 1.2080 1.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 1.2110 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.4530 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0240 -0.8920 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 0.2120 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.5080 -1.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -1.8830 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > @57-48-7 > 0.64 $$$$ Oc1c(O)cccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.0030 -1.2260 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 -2.1870 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 -0.5910 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 0.8030 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.4770 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 0.7650 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 1.5190 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3920 2.6040 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 0.8220 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5550 1.3700 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6240 -0.5770 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -1.1080 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 -1.2920 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4480 -2.3770 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 120-80-9 > 0.62 $$$$ NC(c1cccnc1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.4510 -1.0470 0.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 -1.8280 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -0.9830 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7840 0.0970 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 0.0710 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 1.2700 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 2.2150 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 1.2510 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 2.1660 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.0250 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -0.0420 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 -1.1510 -0.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -1.1010 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 -2.0630 -0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3850 1.1210 -0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 15 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 98-92-0 > 0.61 $$$$ O=C1NC=NC=C1 Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 2.4160 -0.0220 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -1.1670 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 -2.0480 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -2.1200 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6210 -0.0400 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 1.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.2210 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9550 2.1620 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 M END > 51953-17-4 > 0.59 $$$$ CCC=O Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.9090 -0.7280 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 -0.5480 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -1.3290 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.3200 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 0.5880 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 1.1710 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 1.1760 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.3850 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 1.3130 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -0.7080 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 M END > 123-38-6 > 0.58 $$$$ C(OC)=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.3280 -0.0340 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0550 -1.1010 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 0.7830 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 0.1150 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -0.4390 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.8690 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -0.5580 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 0.3650 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 M END > 107-31-3 > 0.58 $$$$ C=CC=O Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.0180 -0.6680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 -0.6170 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -1.6540 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 0.4450 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 1.4300 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.3760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6880 1.3580 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -0.6700 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 M END > 107-02-8 > 0.57 $$$$ C1CCOC1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 0.7510 -0.7100 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 -0.7610 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.3120 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.7260 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.3440 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 0.7800 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 1.1500 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 1.4830 1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 1.9500 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 -0.0170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -1.1630 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -1.9740 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6950 -1.4960 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109-99-9 > 0.56 $$$$ CC(CC)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.4400 -0.9510 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4930 -1.3870 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 -0.9430 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.5570 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 0.4580 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 0.6440 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 1.7050 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6020 0.0910 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 0.2130 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.7440 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5440 0.4250 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -0.8610 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 1.4190 0.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 M END > 78-93-3 > 0.52 $$$$ CC1NCC(C)NC1 Tingjun 3D 22 22 0 0 1 0 0 0 0 0 1 V2000 -2.3390 -0.1990 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -1.1000 0.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 -0.3810 1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0310 0.6060 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 0.1750 -0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2730 0.4110 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.9890 -0.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 -0.7720 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4180 -1.2470 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1140 -1.7980 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -1.9340 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 0.0260 0.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0240 0.2090 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.1730 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 -0.3460 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.7060 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -1.0330 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 1.2310 -0.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 1.0820 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 1.4430 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 1.8550 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 2.2270 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 106-55-8 > 0.49 $$$$ COCOC Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.7830 -0.4620 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 -1.0220 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.1700 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 0.2410 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.2390 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 1.0400 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 1.6820 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.6990 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.2610 -0.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 -0.4770 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 0.1920 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.9930 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -1.2300 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 109-87-5 > 0.48 $$$$ Cc1nc(C)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.4370 -1.0070 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3010 -0.4000 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.8410 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -1.4000 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 -0.2100 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.9150 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 -0.2170 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.0070 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -2.0700 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -0.6640 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.8930 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.1750 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.7050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.8790 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 2.9650 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 1.1820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 1.7210 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-48-5 > 0.45 $$$$ Cc1ccc(C)nc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.8200 -0.1690 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 0.1740 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 -1.1830 -0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.4700 -0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -0.1260 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 1.0930 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.0310 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 1.1130 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.0590 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 -0.0990 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 -0.1210 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 0.7340 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 -1.0320 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2890 -0.0870 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8050 -1.2990 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 -1.2860 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -2.2710 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 589-93-5 > 0.4 $$$$ OC1COC(O)C(O)C1O Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 -1.7670 -0.7700 1.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -0.2800 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -0.0460 -0.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5180 0.2970 -0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.9990 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3010 -2.0210 -0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 -0.6790 -2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -1.0500 -1.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.8200 0.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6660 -1.5520 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.9700 0.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -1.9030 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 0.6300 0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9350 0.7020 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 1.5100 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 0.9300 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6050 1.1230 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0090 1.7480 1.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 1.9510 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 2.1990 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 87-72-9 > 0.39 $$$$ Cc1cc(C)ncc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.4300 0.7060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 1.4790 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2570 0.0150 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 1.1710 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -0.0020 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0870 0.7310 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 1.8170 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3060 0.0490 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 0.8090 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 1.4910 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 0.1270 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 1.3860 0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3890 -1.3040 -0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2270 -1.9910 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -3.0720 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -1.3970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 -2.0140 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-47-4 > 0.38 $$$$ Cc(cccn1)c1C Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -1.4890 1.3390 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 2.4090 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.2290 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.9820 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1920 0.5810 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 1.2750 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 2.3620 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 0.5770 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 1.0990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -0.8070 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 -1.3950 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -1.5180 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 -0.8240 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.6630 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.3290 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -1.6020 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 -2.7150 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 583-61-9 > 0.38 $$$$ O=C1N(CC3CNCC2C3)C2=CC=C1 Tingjun 3D 28 30 0 0 1 0 0 0 0 0 1 V2000 -2.7240 -2.2090 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -1.0360 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.6070 -0.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 -1.6620 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 -2.3710 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4560 -2.2170 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.2170 -0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8400 -1.9950 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 -1.0380 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.9720 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -0.8340 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 0.0380 1.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 0.1860 2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 1.2940 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 2.0230 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 1.7080 0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 1.1340 -0.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6910 2.0920 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 0.0850 -1.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 -0.0400 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 0.3910 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 0.7470 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 1.6770 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5220 2.7360 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 1.2990 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 2.0790 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 0.0160 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 -0.3080 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 27 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 M END > 485-35-8 > 0.36 $$$$ OC1C(O)C(O)C(O)C(O)C1O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.4490 -1.1910 1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 -0.9500 2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 -0.6760 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -0.9490 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 -1.3520 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -2.4400 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -0.9590 -1.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.9910 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.0210 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -1.8320 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -0.9240 -0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -0.8430 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 0.2970 0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 0.1020 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 0.8200 0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 0.2810 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 1.3580 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2100 2.2580 1.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 1.7830 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 1.9580 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.8600 0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 1.2400 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9070 1.4230 -0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 1.7460 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 643-12-9 > 0.35 $$$$ CC=CC=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.0980 -0.9780 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -1.1160 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -1.4670 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -1.4750 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 0.4820 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.1480 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 1.0330 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 2.1130 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 0.2810 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 0.9160 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 -0.9380 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 M END > 4170-30-3 > 0.32 $$$$ CCC(C(O)=O)N Tingjun 3D 16 15 0 0 1 0 0 0 0 0 1 V2000 -1.5370 1.1960 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5140 1.4420 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 1.9780 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 1.2240 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.1810 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.1710 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 -0.9070 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -0.6230 -0.4480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1470 -0.6290 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4010 0.3160 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 0.6310 1.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2160 1.2360 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 0.7260 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.9840 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4690 -2.2770 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 -1.9780 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 80-60-4 > 0.31 $$$$ O=C(CC1)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.2720 1.0470 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7610 -0.8450 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -1.3290 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 -1.3360 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7610 -0.8450 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -1.3350 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1570 -1.3300 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.3500 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.3590 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 0.6070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.0470 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 123-56-8 > 0.3 $$$$ CC(C)C(O)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 -0.9300 -1.1080 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.9360 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.4140 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -0.9680 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 0.1720 -0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1930 0.4140 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.3210 0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 1.4740 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.1270 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 2.2580 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 0.0300 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7160 -1.1740 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -1.1020 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1930 0.9060 -0.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 13 1 0 0 0 0 M END > 79-31-2 > 0.28 $$$$ CN1CCCCC1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 -2.3150 -0.0140 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9740 0.7010 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 0.3450 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -0.9600 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -0.1840 0.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 1.0940 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 1.9540 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.1430 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.2380 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 1.2400 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 2.2040 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 0.1070 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -0.0480 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 0.3980 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.1970 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -2.0530 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.2740 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.2600 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.2050 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.2290 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 18 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 626-67-5 > 0.23 $$$$ CC(CC(C)=O)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.8690 1.1390 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 1.7290 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.8350 -1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 1.7350 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -0.0820 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 0.1280 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.6500 1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0200 1.0830 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 0.1030 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 -1.2410 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -1.9140 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.1310 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -1.6600 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 1.1390 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -1.2110 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 123-54-6 > 0.22 $$$$ C(OCC)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 1.8350 -0.0210 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4650 -0.4970 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 0.6730 0.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 0.7030 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 1.5920 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3400 0.8110 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -0.5450 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.6420 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.5120 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -1.4480 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.1140 0.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 M END > 109-94-4 > 0.15 $$$$ C=CC#N Tingjun 3D 7 6 0 0 0 0 0 0 0 0 1 V2000 0.9660 0.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9990 0.0700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.4680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 -0.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -1.5600 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3950 -0.1020 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5090 0.2220 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 3 0 0 0 0 M END > 107-13-1 > 0.15 $$$$ CC1CCCO1 Tingjun 3D 16 16 0 0 1 0 0 0 0 0 1 V2000 -1.8500 0.1790 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.6730 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 0.1030 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4460 1.0960 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 0.2380 -0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2040 0.3530 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1710 -0.9720 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.8940 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 -1.1510 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 -0.5270 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -0.6570 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -1.0700 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.9440 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 1.5350 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 1.1090 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 1.3880 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 M END > 96-47-9 > 0.11 $$$$ CC(C)(C)OC(N)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 0.7050 0.5430 1.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -0.0390 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 0.8570 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 1.4480 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.2850 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.5190 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 1.3980 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 0.8710 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -0.0960 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 -1.4530 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -2.0810 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2850 -2.1070 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -1.1080 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -0.9250 0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -0.3840 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 0.9660 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 1.6040 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 1.3550 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1030 -1.0830 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 4248-19-5 > 0.1 $$$$ CCC(C)(O)C Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 1.9940 0.0190 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 0.1940 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 -0.9980 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 0.7200 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7550 0.2090 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -0.4880 1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 1.2060 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 0.0320 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7210 -1.3460 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5350 -2.1450 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 -1.5050 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -1.4710 -1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6100 0.1350 1.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.0000 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 1.1410 -0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1290 1.1040 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 1.0630 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 2.1300 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 75-85-4 > 0.08 $$$$ NNc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.8420 0.3500 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 0.7800 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.0950 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8830 -0.6230 -0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 -1.5500 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5080 -0.3150 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -1.3580 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 -2.3930 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.0970 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5150 -1.9180 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 0.2150 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 0.4190 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.2630 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 2.2890 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.0000 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 1.8440 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-63-0 > 0.07 $$$$ CC(C)CO Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -0.3100 1.3830 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5190 2.0150 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 1.4440 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 1.8150 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 -0.0640 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.0450 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.8840 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 -0.9230 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2790 -1.9130 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -0.4520 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.7130 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -1.7560 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.7060 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -0.0450 0.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.8440 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 78-83-1 > 0.04 $$$$ O=S(CC)(CC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -0.0420 -0.9300 -1.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.9630 -0.2320 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.6660 0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.5800 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -1.5610 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.5550 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 0.5080 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 1.4770 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2360 0.6280 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.4460 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 0.4470 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 1.3570 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 0.3690 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 -0.5540 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 1.2170 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 0.3820 -1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -2.1340 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 17 2 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 7 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 M END > 597-35-3 > 0.04 $$$$ c12nccnc1ncnc2 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 0.0980 -0.6240 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0640 -1.3300 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1970 -0.5990 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -1.1510 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.7830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0760 1.3720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 1.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 0.7890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 1.4590 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 0.7300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 1.2730 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.6070 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -1.2460 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 -2.3310 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 M END > 91-18-9 > 0.02 $$$$ O=C(c1ccncc1)NN Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.6060 1.5140 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1640 0.4480 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 0.2260 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 1.3160 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.3060 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4620 1.0910 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 1.8950 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -0.1160 0.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2120 -1.1470 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -2.0930 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -1.0310 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.8940 -0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 -0.5990 0.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 -1.3960 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.4700 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 -0.5620 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5480 0.5130 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 54-85-3 > 0.01 $$$$ Oc1ccccc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5040 0.0710 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -0.8460 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 0.0480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.2670 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 2.1960 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 1.2880 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 2.2360 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.0900 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 0.1060 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.1290 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5330 -2.0590 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -1.1560 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -2.1120 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 108-95-2 > 0 $$$$ CCCC=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.2660 0.8870 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.3630 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5500 1.6670 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 0.4460 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -0.1760 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 0.2840 1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.9080 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -0.9040 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -1.8080 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2330 -1.2130 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 -0.0870 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6070 -0.5710 -0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.0210 0.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 M END > 123-72-8 > -0.01 $$$$ CN1C2CCC1C(C(O)=O)C(O)C2 Tingjun 3D 28 29 0 0 1 0 0 0 0 0 1 V2000 -2.4790 0.7700 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 1.3500 -2.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 0.0280 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 1.4460 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 0.0930 -0.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.7150 0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1750 -1.3010 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.3050 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 0.6740 1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -0.0970 2.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 1.4360 0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 2.3640 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 1.6070 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 1.0340 -0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1220 1.9200 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 0.2560 -0.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4350 0.3530 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 0.9350 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.0920 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0970 -0.8650 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5490 2.1500 -0.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0530 -1.2700 -0.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7930 -1.7160 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 -1.8730 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -2.8420 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -1.6710 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -2.6760 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -1.7870 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 481-37-8 > -0.02 $$$$ C1CCOCC1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -0.8240 0.8560 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 0.9100 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 1.5930 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 1.1900 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 2.1910 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3230 1.2130 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 0.1480 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2030 0.5040 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 -0.0110 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -1.1160 -0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -1.4840 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -2.5150 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 -1.4620 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 -0.5480 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8750 -0.9590 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9760 -0.5100 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 14 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 142-68-7 > -0.03 $$$$ CCC1NC(=O)NC1(=O) Tingjun 3D 17 17 0 0 1 0 0 0 0 0 1 V2000 -1.3490 -0.8970 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -1.5760 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -0.0260 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 -1.4170 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 -0.4850 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5590 -1.3830 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.1750 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1190 0.2120 -0.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1900 0.4690 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.5730 -0.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.4550 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0300 0.0970 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -0.3100 0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 1.2880 0.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.9750 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 1.4590 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 2.4480 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 M END > 15414-82-1 > -0.06 $$$$ Cc1cc(O)no1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.0430 0.1230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 -0.5120 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.1620 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.1320 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -0.0680 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 0.7900 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 1.8690 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.0750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.2120 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 -0.6450 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2580 -1.3640 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1390 -1.3590 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 10004-44-1 > -0.07 $$$$ NC(C(O)=O)C(O)C Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 -0.1850 -1.8020 -0.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -2.0790 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -2.1770 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2310 -0.3160 -0.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0910 -0.0250 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 0.1910 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2230 -0.6840 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -0.2400 1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0730 1.2830 -0.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 0.2240 0.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6000 0.2130 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 -0.6540 0.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6090 -1.5140 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 1.6260 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 1.6520 -1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 2.3500 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 1.9500 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 15 1 0 0 0 0 M END > 72-19-5 > -0.09 $$$$ CCOCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 1.8200 -0.3860 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.2260 -0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 0.1870 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.8000 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 0.4870 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 -0.0990 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7350 1.2210 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.2390 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0460 0.4780 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 1.2050 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.1230 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -0.3790 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 0.2130 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 -0.8130 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2130 -1.2030 0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 60-29-7 > -0.09 $$$$ C(c1ccco1)=O Tingjun 3D 11 11 0 0 0 0 0 0 0 0 1 V2000 1.9810 0.5360 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 1.6190 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 0.1930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -1.0250 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4120 -1.9970 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -0.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -1.4520 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 0.6260 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 1.3090 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 1.2070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 -0.2710 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 M END > 98-01-1 > -0.1 $$$$ Cc1nc(nccn2)c2cn1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.1660 -0.6620 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8550 0.0570 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4750 -0.8370 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -1.6020 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -0.1410 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.0380 0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -0.5710 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -1.4450 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 -0.9470 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5940 -1.6790 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.4110 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 0.8030 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 1.3170 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 0.8110 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 1.6260 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 2.7040 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 1.1930 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 M END > 2432-20-4 > -0.12 $$$$ NC(C(O)=O)C(C)(S)C Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 -0.7100 1.6140 0.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0440 1.8450 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 1.9100 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 0.1380 0.7120 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5090 -0.1050 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 -0.5060 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.2350 -0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2590 -0.2870 -1.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 -1.5760 0.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.3730 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 0.3240 0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.2240 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -0.0800 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 1.3950 0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.1830 0.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0470 -2.1230 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.1590 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.9020 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -0.4970 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.6970 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 18 1 0 0 0 0 M END > 52-67-5 > -0.13 $$$$ CCN(CC)CC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 -1.4370 1.9040 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6000 2.8020 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3480 1.3030 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 2.2250 1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2140 1.1470 -0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 0.8260 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6000 1.8790 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.0040 0.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8790 -0.9880 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -1.7690 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -0.5180 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.6550 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.2010 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 -2.3770 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.9300 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -0.6630 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -1.5160 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -1.0610 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.2320 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 0.7180 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -0.3650 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.0040 -0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-44-8 > -0.14 $$$$ c1ccc[nH]1 Tingjun 3D 10 10 0 0 0 0 0 0 0 0 1 V2000 -1.1190 -0.3490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -0.7820 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7050 0.9640 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.8310 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 0.9600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 1.8230 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.3550 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.7940 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -1.1420 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 -2.1540 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 M END > 109-97-7 > -0.17 $$$$ OC1C(O)C(O)CC(O)C1O Tingjun 3D 23 23 0 0 1 0 0 0 0 0 1 V2000 0.0870 1.9300 -1.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 2.6600 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.5480 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 2.4560 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 0.7300 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2520 1.2920 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 0.4450 1.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 0.4050 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 -0.6130 -0.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4660 -0.4450 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.3710 -0.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 -1.1450 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.4290 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0860 -2.3320 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.8180 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.6120 -0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3080 -0.4360 -1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -1.3540 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3350 -2.1940 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 0.7270 0.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0730 1.2940 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 0.4530 1.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 -0.1910 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 488-73-3 > -0.17 $$$$ OC(CO)Cn(cn1)c(C(N2C)=O)c1N(C2=O)C Tingjun 3D 32 33 0 0 1 0 0 0 0 0 1 V2000 -4.2870 1.0100 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 1.0700 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 0.0790 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4970 -0.8630 0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 -0.1010 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8970 -0.8220 -1.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 0.8510 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9110 -0.5790 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 0.0090 -0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 0.6150 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8130 0.9430 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 1.5040 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.2960 0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -1.6690 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -2.2430 0.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -2.1950 0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 0.0560 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1960 1.3240 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5740 1.2160 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 2.4680 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 2.9860 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 3.1040 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 2.3150 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 2.3870 0.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.1270 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 -1.1800 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 0.0120 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 0.0050 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2730 -2.4690 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0170 -2.9540 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3590 -2.3570 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -3.0990 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 25 1 0 0 0 0 17 25 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 30 1 0 0 0 0 M END > 479-18-5 > -0.17 $$$$ O=NN1CCCCC1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.0910 -0.2390 0.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1010 0.4950 0.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 0.3740 -0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.3860 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 2.3910 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 1.4200 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8910 1.1070 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 1.2240 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 1.8410 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -0.2990 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 -0.5240 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.3490 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -1.3440 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 -1.4390 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -2.3220 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.9740 -0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 -1.7410 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0070 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 100-75-4 > -0.17 $$$$ CC(CCC)=O Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.9160 0.7750 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2510 1.5340 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.4050 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 1.2120 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 -0.3610 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 -0.0330 1.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -0.8960 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 0.7870 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 0.3450 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9630 0.6660 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 1.1980 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 -0.8110 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.6920 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6470 -0.5270 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.0940 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.5090 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 M END > 107-87-9 > -0.19 $$$$ OC(CCC)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.1490 -0.7630 0.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 -1.6310 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.2150 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.2570 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 0.4810 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -1.1850 -1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8230 -0.4670 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6020 -0.9180 -0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.1700 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 0.8360 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 1.5850 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 0.6630 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 1.2560 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 1.3550 -0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 M END > 107-92-6 > -0.19 $$$$ CN(NC(CCC(O)=O)=O)C Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -2.2460 -0.0750 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 -0.4290 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 0.9510 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -0.6880 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 -0.1660 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 0.8540 -1.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 1.2260 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1380 1.5070 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.1530 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 1.9500 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 1.2350 1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 -0.1810 0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.9960 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0680 -0.1980 1.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -0.5030 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 0.4170 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 0.1200 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.4880 -0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 2.4190 -1.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.5020 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.1920 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5030 -1.9100 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 -1.5040 -2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1596-84-5 > -0.2 $$$$ OC(CCC(O)=O)=O Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.2690 0.1870 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.1530 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -0.5650 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 0.2580 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.3750 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 1.0730 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 0.8090 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1470 1.4490 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 1.4230 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5110 -0.2780 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -1.1440 0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4080 -1.8160 0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -0.3880 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 -1.7840 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 M END > 110-15-6 > -0.2 $$$$ CC(C)C(O)C Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 1.3500 -1.3270 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 -2.2680 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -1.3870 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 -1.2580 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4920 -0.1250 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 -0.1690 1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 1.1670 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 1.1520 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 1.3060 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 2.0460 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 -0.1950 -0.2790 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8450 -0.2440 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.3760 0.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -2.1450 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8120 0.9840 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8800 1.0950 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4470 1.9230 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 0.8220 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 598-75-4 > -0.2 $$$$ O=C(OC)C=C Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.6170 -1.7940 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -0.7240 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 0.5090 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0330 0.4800 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 -0.0510 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 1.5080 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.0120 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4410 -0.6540 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9310 -1.6220 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 0.4650 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 1.4510 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2480 0.4190 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 M END > 96-33-3 > -0.22 $$$$ CCC(O)CC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.2810 0.5190 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8340 1.3440 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -0.4010 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 0.6870 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.4550 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.2620 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 1.4410 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.6240 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -0.4980 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5390 -1.9170 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 -1.9700 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -0.6100 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.4900 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -0.7340 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2240 0.6440 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.8140 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 0.5430 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 1.5350 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 16 1 0 0 0 0 M END > 584-02-1 > -0.24 $$$$ O=C(C(C2OC1CC2)C1C(O)=O)O Tingjun 3D 23 24 0 0 1 0 0 0 0 0 1 V2000 0.5880 -2.6220 -0.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1880 -1.8860 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 -0.6720 0.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2950 -1.0220 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 0.0670 0.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6820 -0.3980 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 1.5630 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 1.1190 0.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5950 1.0740 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.2730 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2510 0.9220 -1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 2.2890 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7270 0.2940 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5230 -0.6020 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 0.7850 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.6740 0.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2120 0.9390 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 0.8500 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -0.2580 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4290 -1.1020 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 1.9340 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -2.1720 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 -3.0480 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 22 23 1 0 0 0 0 M END > 145-73-3 > -0.27 $$$$ CC(O)CCC Tingjun 3D 18 17 0 0 1 0 0 0 0 0 1 V2000 -1.4240 1.2250 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 1.8990 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8020 1.1930 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.6590 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 -0.1730 0.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7370 -0.1260 1.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2540 -0.9700 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 -0.5800 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.8810 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.9080 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -0.9960 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.2010 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -0.7950 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 0.7850 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -0.0610 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -1.0320 1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.3440 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 0.6200 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 6032-29-7 > -0.29 $$$$ OC(=O)CC(C)(C(=O)O)C(C)(C)C(=O)O Tingjun 3D 29 28 0 0 1 0 0 0 0 0 1 V2000 -3.2760 0.5930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0670 0.0360 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -0.1330 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.2450 1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2200 0.5880 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.5780 1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.0930 2.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 0.7290 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6120 1.5010 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3820 0.9470 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 2.4600 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 1.7400 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 1.6890 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 2.0340 1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 2.2110 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 2.8000 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 -0.6590 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.6250 -0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 -1.1410 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.4760 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -2.0670 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.4670 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 0.0610 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 0.0680 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2660 -1.4300 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2270 -1.3720 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4760 -0.8750 2.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -2.6680 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -2.9720 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 28 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 M END > 2385-74-2 > -0.29 $$$$ ClCCC#N Tingjun 3D 9 8 0 0 0 0 0 0 0 0 1 V2000 -1.6000 -1.4930 0.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 0.0290 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -0.1120 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.7920 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.4440 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.4600 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 0.4740 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -0.4490 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.1460 -0.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 3 0 0 0 0 M END > 542-76-7 > -0.29 $$$$ Oc1c(CO)cccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 0.0330 -2.3910 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -2.4890 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3780 -1.0770 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 0.0050 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 -0.1450 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2860 0.2080 1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -1.1820 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 0.6050 -0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 0.5790 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.3000 0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 2.1620 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.5050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 2.5130 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 0.4200 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3220 0.5800 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -0.8720 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 -1.7200 -0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 16 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 90-01-7 > -0.29 $$$$ NC(OCC(C)C)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.5510 -1.1070 0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -1.2880 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -1.8490 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3540 0.1880 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 0.4090 -0.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.3530 -0.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -0.2200 -1.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 -1.4260 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 0.1530 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.0410 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 1.6380 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 1.8350 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8150 1.9790 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 2.2530 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -0.6740 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 -0.5820 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 -1.7340 0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 -0.3480 1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 1.0830 0.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 2114-15-0 > -0.3 $$$$ NC(=NC(#N))N Tingjun 3D 10 9 0 0 0 0 0 0 0 0 1 V2000 0.2620 1.1400 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0400 1.5110 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 1.6290 0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -0.2180 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 -1.0030 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 -0.4550 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0800 0.0460 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -0.7180 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0870 -0.2180 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 -1.7150 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 3 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 461-58-5 > -0.31 $$$$ CC(CC)(O)CC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 0.0430 0.9210 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 1.2700 -1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.0910 -2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 1.7590 -1.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 0.5240 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 -0.7570 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -1.0500 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.5880 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -0.6120 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.1470 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -1.5620 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.3420 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 1.6070 0.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6840 1.3720 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.3760 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 0.1930 1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 1.3350 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2360 -0.7130 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -0.5300 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7930 -1.7030 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 -0.7390 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 77-74-7 > -0.38 $$$$ Nc1ccc(N)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.8290 -0.0030 0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 0.8330 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.8560 -0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4270 0.0020 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.1910 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -2.1420 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -1.1890 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -2.1380 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 0.0050 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 -0.0020 0.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.8510 -0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 0.8370 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 1.2000 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 2.1490 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 1.1990 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 2.1470 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 15 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 106-50-3 > -0.38 $$$$ COCCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 2.0410 -0.4380 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -1.1890 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -0.8780 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6210 0.4290 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 -0.0660 0.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 0.9460 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.4100 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7230 1.7320 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 0.3770 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 1.1950 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 -0.0860 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 -0.6590 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 -0.2310 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6010 -1.0180 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -1.5230 0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 557-17-5 > -0.39 $$$$ OCC(C)C(C)C Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 2.9210 -0.4040 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8380 -0.4960 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -0.7270 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 -0.6500 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 -1.7740 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5550 0.2140 0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5590 0.1490 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 1.6660 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 1.9220 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 1.8340 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2420 2.3770 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 -0.1850 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.1340 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 -1.6170 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -1.7680 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -1.8450 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 -2.3570 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 0.7660 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9460 0.8440 1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 1.7700 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 0.4170 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 19550-30-2 > -0.39 $$$$ OCc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -2.7500 0.5990 -0.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 0.2990 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -0.5410 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1520 -0.9730 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 -1.2660 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -0.1840 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 -1.2070 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -2.2500 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 -0.9040 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -1.7040 -0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 0.4250 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3490 0.6600 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3490 1.4500 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 2.4870 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 1.1480 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 1.9630 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 100-51-6 > -0.4 $$$$ OC(C(N)CCSC)=O Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 3.3070 0.3970 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.5860 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.9730 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0190 -0.1400 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5320 -0.1390 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -1.4040 -0.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 -1.7300 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 -2.1430 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 -0.0210 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.9500 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 0.0690 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 1.1620 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 1.1180 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.1050 0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 1.2660 -0.7720 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -0.2980 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.3860 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 -0.3240 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -1.1460 -0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 2.1760 -0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 63-68-3 > -0.42 $$$$ Nc(cccc1)c1N Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.7130 1.4170 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 0.9030 0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 2.3660 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4960 0.7040 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7200 1.3920 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 2.4770 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 0.6970 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8700 1.2400 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.6940 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8720 -1.2370 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.3890 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -2.4750 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.7040 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 -1.4210 -0.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 -0.9070 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -2.3680 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 95-54-5 > -0.42 $$$$ OC(C(C)NC)c1ccccc1 Tingjun 3D 27 27 0 0 1 0 0 0 0 0 1 V2000 -0.8280 -1.8820 -0.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 -2.4120 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 -0.5010 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6920 -0.2600 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 0.4070 0.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3780 0.0100 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 1.8570 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 1.9220 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8240 2.3080 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5340 2.4770 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 0.5110 -0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.8010 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5400 -0.7220 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 -1.1180 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5980 -0.5100 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 -1.4900 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -0.3590 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 -0.7200 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.1460 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -0.5100 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2830 -0.7650 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.0430 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7610 0.2130 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 0.3820 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 0.8170 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 0.1800 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 0.4670 -2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 26 27 1 0 0 0 0 M END > 299-42-3 > -0.42 $$$$ OC1CCCCC1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.8520 0.1170 -1.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -0.4500 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -0.1150 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 -0.2700 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6130 1.1270 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 2.0080 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 0.9970 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6710 1.4060 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 2.1830 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 1.8260 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 0.1750 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.0740 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3240 0.3160 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 -1.1020 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.9600 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.0260 1.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.3690 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -2.1240 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.8140 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 108-93-0 > -0.44 $$$$ CC(CC1CCCCN1)=O Tingjun 3D 25 25 0 0 1 0 0 0 0 0 1 V2000 3.1710 0.0400 -0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.4140 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 -0.4710 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2880 1.1010 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.1060 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 0.6060 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 0.2790 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 1.6740 0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 0.3810 -0.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5740 0.7220 -1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 1.2260 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 2.2780 -0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7420 1.2100 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 0.7190 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 1.1170 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 1.1110 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -0.8060 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4730 -1.1420 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 -1.1390 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5430 -1.4600 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5760 -2.5490 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 -1.2100 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.0620 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 -1.3820 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 -0.7230 1.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 4396-01-4 > -0.45 $$$$ Oc1cccnc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3740 -0.3010 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 0.6040 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -0.2370 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3240 0.9790 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8550 1.9240 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 0.9670 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 1.8930 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 -0.2610 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 -0.3170 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -1.4550 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 -1.4160 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -2.3810 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 M END > 109-00-2 > -0.46 $$$$ O=C(c1cccnc1)OC Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 1.7680 -2.0630 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.9070 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 -0.5670 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 0.6830 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 1.4820 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9260 0.9070 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.8710 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 -0.1360 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7970 -0.0090 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 -1.3590 -0.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.5500 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -2.5440 -0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 0.1660 0.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.8620 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 1.8760 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 0.9270 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 0.3600 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 93-60-7 > -0.46 $$$$ Cc1ncnc2c1nccn2 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 1.7280 1.7850 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 2.3680 -0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 2.2540 0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8120 1.8210 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 0.3660 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1840 -0.5980 -0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.8610 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -2.6460 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 -2.2450 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -1.2770 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1370 0.1000 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 1.0820 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 0.6790 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.4600 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.6610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 -0.9880 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -1.6390 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 M END > 2432-21-5 > -0.47 $$$$ Tingjun 3D 21 21 0 0 1 0 0 0 0 0 1 V2000 3.0680 1.5060 -1.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.0280 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 0.6810 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9200 1.0460 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.6290 0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 1.9090 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -0.0200 -1.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8990 0.3430 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -1.1920 -1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -1.9080 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -0.3560 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3530 0.2450 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 0.9190 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 0.0040 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 0.4890 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -0.8410 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.0250 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.4440 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3370 -2.0920 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -1.2010 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -1.6640 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 M END > 7568-93-6 > -0.48 $$$$ Tingjun 3D 43 46 0 0 1 0 0 0 0 0 1 V2000 -1.1170 -1.7970 1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1530 -0.6420 0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3420 0.2790 0.9450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8700 -0.1600 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 1.6920 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 2.2250 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.6250 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 2.5120 0.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 2.7740 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 0.2390 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 -0.1180 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0060 -0.3490 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4980 -0.2040 -1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 -0.4920 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 0.0710 -2.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 -0.0080 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 0.4410 -2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 0.6550 -3.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.5240 -1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8110 0.8030 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 -0.0280 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 -0.7620 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8650 -1.8120 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 -0.6890 1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.1470 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 -1.7040 1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 0.0120 0.8970 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3110 0.8710 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1360 -0.9820 0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0590 -1.0220 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -2.0230 -0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 -0.7270 -0.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9160 -0.5460 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 0.3510 -0.6700 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1870 1.0610 -0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9180 -0.0370 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 0.7300 -2.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.8520 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 1.2750 0.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2050 1.4600 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8220 0.8680 -0.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 2.5040 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5580 1.3130 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 3 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 10 19 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 39 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 39 40 1 0 0 0 0 40 42 1 0 0 0 0 40 43 1 0 0 0 0 40 41 1 0 0 0 0 M END > 51-34-3 > -0.48 $$$$ O=COCCC Tingjun 3D 14 13 0 0 0 0 0 0 0 0 1 V2000 2.5440 -0.8090 0.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1710 0.3120 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 0.9570 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 0.9710 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 0.2580 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.0090 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 -0.3120 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -0.6550 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 -1.1170 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 -1.4640 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.0760 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 0.9240 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.6050 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 0.4540 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 110-74-7 > -0.49 $$$$ NCCC(C(NC2CC(C(C(C2OC3OC(C(C(C3O)N)O)CO)O)OC1OC(C(C(C1O)O)O)CN)N)=O)O Tingjun 3D 83 85 0 0 1 0 0 0 0 0 1 V2000 -0.1310 5.4760 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 6.0630 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 6.1230 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 4.6670 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 3.8950 2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 5.2940 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 4.0280 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 3.2220 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7550 4.7660 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 3.5230 -0.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8680 4.4270 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 2.8520 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.9780 0.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 1.9040 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 0.8450 0.8480 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6910 1.2770 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.0030 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 0.6290 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 -0.7230 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 -0.6970 1.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0090 -0.2890 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.5440 -0.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5550 0.4960 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -0.9360 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3590 -0.7340 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 -0.1090 -0.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3480 0.5020 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -0.9800 -0.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 -0.2650 -0.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2900 0.7900 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 -0.7480 0.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -2.0840 0.6490 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1320 -2.7740 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 -2.4400 -0.8450 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1060 -2.9260 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -1.1810 -1.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3670 -1.4730 -2.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 -0.3830 -1.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1690 -0.8970 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0500 0.9060 -2.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2160 1.3940 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 -0.3960 -1.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4360 0.4670 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2600 -0.9280 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0700 -3.3840 -1.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -4.2300 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 -2.1960 1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 -1.4030 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6510 -3.1670 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 -2.0670 2.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7200 -1.7400 3.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -2.3550 -0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3600 -2.5130 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5790 -1.2500 -0.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 -0.3610 -1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9880 0.1110 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5880 -1.0860 -1.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3010 -1.9030 -0.7270 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7510 -2.8500 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3860 -1.2810 0.6970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5810 -1.7130 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 0.2360 0.6940 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1290 0.6030 1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0130 0.7150 -0.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2520 1.0050 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 1.9240 -0.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 2.0270 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3590 0.8680 0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 0.3910 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6100 -1.5590 1.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1130 -2.2240 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 -2.2250 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5030 -2.7290 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1920 -1.2980 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4840 -3.0650 -0.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 -3.9690 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 -3.2740 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -2.1080 1.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 -2.5930 1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.2040 2.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 3.0920 -1.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 2.8030 -1.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5400 2.9520 -2.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 82 1 0 0 0 0 12 13 1 0 0 0 0 12 81 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 78 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 47 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 45 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 42 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 44 1 0 0 0 0 42 43 1 0 0 0 0 45 46 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 50 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 64 1 0 0 0 0 55 57 1 0 0 0 0 57 58 1 0 0 0 0 58 59 1 0 0 0 0 58 72 1 0 0 0 0 58 60 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 60 70 1 0 0 0 0 62 63 1 0 0 0 0 62 64 1 0 0 0 0 62 68 1 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 67 1 0 0 0 0 68 69 1 0 0 0 0 70 71 1 0 0 0 0 72 73 1 0 0 0 0 72 74 1 0 0 0 0 72 75 1 0 0 0 0 75 77 1 0 0 0 0 75 76 1 0 0 0 0 78 80 1 0 0 0 0 78 79 1 0 0 0 0 82 83 1 0 0 0 0 M END > 37517-28-5 > -0.5 $$$$ OCCC(C)(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.5520 -0.6240 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5450 -0.8620 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 0.6710 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9160 0.9230 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 1.3820 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.7680 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 1.8280 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 0.4700 -1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -0.0530 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7810 0.2950 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 1.3750 1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6840 -0.1860 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 -0.0370 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 0.3060 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 0.0960 -1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.2620 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.3690 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.5670 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -1.8540 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.9040 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.1330 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 624-95-3 > -0.5 $$$$ n1c(c[nH]c1)CC(N)C(O)=O Tingjun 3D 20 20 0 0 1 0 0 0 0 0 1 V2000 1.8490 1.3120 0.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 0.1570 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 -0.8250 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -1.8510 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 -0.2450 -0.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -0.6800 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 1.0360 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8420 1.7130 -0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 0.0920 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.6200 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.0610 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -0.3120 -0.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9050 -0.2900 -1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -1.6800 0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -1.8600 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -2.3640 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 0.6480 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 1.9300 -0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 2.4290 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 0.3500 -0.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 M END > 71-00-1 > -0.53 $$$$ CCCC(O)C(CC)CO Tingjun 3D 28 27 0 0 1 0 0 0 0 0 1 V2000 -2.9120 -0.1090 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -0.3780 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -0.5170 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 0.9830 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 -0.6630 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.7550 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.3230 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1490 -0.2080 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.6220 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 0.8820 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -0.6320 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1300 -0.2920 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -2.0670 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7370 -2.4040 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.0920 -0.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5420 -0.4990 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4740 1.4470 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5010 1.7360 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 1.7880 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 2.2140 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 1.9020 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2840 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 2.0870 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.6560 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5180 -0.2790 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 -0.3800 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -2.0800 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6470 -2.3670 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 94-96-2 > -0.54 $$$$ OC(C(N)CCC(N)=O)=O Tingjun 3D 20 19 0 0 1 0 0 0 0 0 1 V2000 3.1270 0.7610 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0100 -0.2270 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8460 1.1390 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.0890 -0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3740 0.0280 -1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -1.2300 -0.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.7240 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -1.9300 -1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.3210 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -1.3360 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.2690 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.6810 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 0.4350 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7470 1.6940 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 0.7010 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -0.5080 -0.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -1.2840 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -0.5090 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2870 1.7160 -0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 2.2730 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 20 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 56-85-9 > -0.55 $$$$ CC1CO1 Tingjun 3D 10 10 0 0 1 0 0 0 0 0 1 V2000 1.2070 0.2020 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8210 -0.6490 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0830 0.1560 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 1.1200 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 0.1750 0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0050 0.1810 1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.4260 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 -0.9130 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0910 -0.8380 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 0.9930 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END > 75-56-9 > -0.59 $$$$ O=C1CCCCC1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.7760 0.0110 0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5510 -0.0100 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 1.2180 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 2.1110 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 1.1830 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 1.2520 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3390 1.3140 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 2.1560 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 0.0100 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 -0.2350 1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 0.2380 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -1.2090 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 -2.1270 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -1.1590 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 -1.2660 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -1.3580 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -2.1300 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 15 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 108-94-1 > -0.6 $$$$ CC(OCC(OC(C)=O)COC(C)=O)=O Tingjun 3D 29 28 0 0 0 0 0 0 0 0 1 V2000 -1.6460 2.7030 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 1.7180 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 2.7140 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 3.3940 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 3.1610 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 2.2940 0.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 1.0060 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 0.8590 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 1.0190 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -0.0930 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 0.2430 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 -0.1720 -0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.6270 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -1.2340 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4880 -0.6670 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7360 -2.2740 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 -1.2140 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0280 -0.5950 -0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.4540 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -2.2060 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -1.8420 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3860 -1.3220 0.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 -1.2510 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -1.8140 -1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 -2.8350 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.8650 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -1.1770 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 -0.7500 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 4.2780 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 29 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 102-76-1 > -0.6 $$$$ CC(C)(C)C(O)C Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 1.2490 -1.2390 -0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.2090 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -1.1710 -0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.2220 -0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4530 -0.0930 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -0.2380 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1780 -1.1870 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6510 -0.2150 1.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.5720 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 1.2390 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1690 1.2500 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 1.4070 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 2.0940 0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 -0.1630 -0.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0950 -0.1800 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6590 -1.3650 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2650 -2.1130 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 0.9920 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9640 1.0380 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 1.9580 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 0.8480 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 464-07-3 > -0.62 $$$$ Tingjun 3D 34 35 0 0 0 0 0 0 0 0 1 V2000 0.8870 -1.9340 -1.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -0.8910 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.2970 0.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -0.5500 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -1.8020 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.6090 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -2.0600 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 -3.0370 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 -1.0690 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3690 -1.2700 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 0.1820 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 0.9590 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 0.4400 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 1.4360 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 0.9130 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 0.9950 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 0.8070 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0990 0.2670 2.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 1.9960 2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 1.0650 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 2.3260 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4150 3.1910 0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 2.2870 2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 2.5080 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 0.0400 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.2160 -0.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3580 -0.1130 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2130 0.7050 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4390 -1.0420 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 0.0650 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -1.1950 -1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8900 -1.0630 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.0620 -1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 -2.2200 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 25 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 17 1 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 28 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 32 1 0 0 0 0 M END > 58-15-1 > -0.63 $$$$ C(Cl)(Cl) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.0000 0.1510 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.7780 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 0.7780 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4600 -0.8530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 -0.8530 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 M END > 75-09-2 > -0.63 $$$$ NC(OCCCC)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.9150 -0.6540 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 -0.5200 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 -1.5160 -0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 0.4850 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 0.3250 -0.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2590 -0.7950 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 -0.8630 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8060 -1.7400 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -0.6080 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -1.4600 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -0.6260 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 0.6990 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9380 0.7550 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.5600 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 0.8160 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -0.0490 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 1.7160 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 0.8890 -1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 1.5880 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 19 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 592-35-8 > -0.66 $$$$ CCOCCC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.3840 -0.2050 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1120 0.3330 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9150 -0.9740 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 -0.7250 -0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.7580 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 1.2400 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 1.5570 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 0.1560 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -0.8960 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 -1.2610 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.7370 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -0.4630 0.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0100 -1.3120 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8410 -0.1850 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 0.7050 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 0.4640 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.9420 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.6030 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 628-32-0 > -0.66 $$$$ O=C(CC)OCC Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.0060 1.8800 -0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 1.1250 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -0.2320 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -0.3860 1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6600 -0.2100 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -1.3680 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.1420 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -1.5720 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7260 -2.2890 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1440 1.4980 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 0.6950 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.3200 1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 -0.1790 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1180 0.2880 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 1.1720 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.3390 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -0.2610 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 105-37-3 > -0.66 $$$$ Oc1cccc(C)c1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.7680 0.9990 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5570 1.9480 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5890 0.2940 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6660 -1.0930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -1.5850 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4930 -1.8440 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -2.9290 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7480 -1.2050 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 -1.8060 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 0.1950 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 0.8800 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 0.2810 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 1.0380 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 1.8500 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.9460 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 2.0310 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 M END > 108-39-4 > -0.68 $$$$ O=CNc1ccccc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 -3.9960 0.0420 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.3410 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 -1.4110 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 0.5210 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.4970 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 0.2190 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 1.3040 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 2.3260 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 1.0930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5220 1.9430 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -0.2030 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -0.3660 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 -1.2880 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 -2.3000 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -1.0810 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5390 -1.9560 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 13 2 0 0 0 0 11 12 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 M END > 103-70-8 > -0.68 $$$$ Oc1ccc(Cl)cc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.5460 -0.0910 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 0.8220 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -1.2730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 -2.2050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.2840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -2.2310 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -0.0760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 -0.0870 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 1.1420 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4630 2.0810 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 2.1050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 10 2 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 106-48-9 > -0.7 $$$$ Oc1cccc(Cl)c1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 2.0880 1.4090 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.5450 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 0.6250 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1000 -0.7590 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 -1.2140 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -1.5570 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -2.6400 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.9610 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1960 -1.5860 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 0.4300 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9810 1.1550 0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 1.2350 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3170 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 M END > 108-43-0 > -0.7 $$$$ Oc1ccc(C)cc1 Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 3.1920 0.0740 0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 -0.8410 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 0.0410 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 -1.1690 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 -2.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 -1.1590 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -2.1040 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 0.0550 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 0.0730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 -0.9220 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.7390 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8360 0.4190 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.2610 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 2.2110 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 1.2540 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 2.1880 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 106-44-5 > -0.7 $$$$ CC(C)C(O)CC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.2900 -0.3530 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 -0.2430 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 0.2760 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 -1.3890 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 0.0380 -0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -0.1790 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.5460 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 2.1010 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.8170 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.8970 -0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -0.8150 0.1470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2730 -0.7310 1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 -2.1900 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -2.5020 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.4950 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -1.4150 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 -0.1270 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 0.5030 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 0.1180 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3650 0.6750 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.4690 0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 565-67-3 > -0.7 $$$$ OCCOc1ccccc1 Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.8260 -1.2110 -0.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0460 -1.7890 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.0260 -0.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 0.4400 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -0.3130 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.9430 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 1.9080 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 1.1390 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.4010 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3260 0.1910 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -1.0990 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2640 -1.8780 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.3890 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4870 -2.3970 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 -0.3800 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 -0.6100 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 0.9220 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 1.7060 -0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0690 1.2140 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 2.2310 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 122-99-6 > -0.71 $$$$ CC(O)C(C)CC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 -2.3760 0.3140 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.6640 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.4350 1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0820 1.0790 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0180 0.4980 -0.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1380 0.3290 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.8670 -0.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 2.1160 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.4390 0.2200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1320 -0.2990 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -1.9070 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3840 -2.1020 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -2.5770 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -2.1930 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.1560 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 -1.0570 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 0.0690 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 0.9600 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 0.7620 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2670 1.0270 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 1.9380 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 565-60-6 > -0.72 $$$$ CC(OCCC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.1010 -0.9290 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0760 -0.9450 0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 -1.2020 1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.6520 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 0.4560 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6940 0.6610 -0.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -0.3190 -0.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8760 -0.1090 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -1.3320 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -0.2260 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 -0.9770 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -0.4480 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 1.1510 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 1.4320 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 1.1590 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 1.9160 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 1.3650 0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 109-60-4 > -0.72 $$$$ CC(C)(O)C(C)(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.5510 1.1680 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 2.1600 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6450 1.1230 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 1.1050 -1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 0.0520 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 -1.2860 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3420 -1.5230 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -1.2580 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 -2.1210 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 0.3100 1.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -0.4850 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 0.0530 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2060 -0.2840 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.2890 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 -0.2570 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 0.4310 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.9770 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -0.7590 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 -0.9750 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9470 -1.9980 0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2380 1.4330 0.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.7490 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 2.2150 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.4110 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 594-83-2 > -0.72 $$$$ Nc(cccc1)c1O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 -1.9000 -1.1420 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 -0.7280 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -2.1440 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -0.5080 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5440 -1.2410 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.3250 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 -0.5880 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 -1.1690 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 0.8050 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.3080 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 1.5520 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 2.6360 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 0.8890 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 1.6380 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 1.0150 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 95-55-6 > -0.72 $$$$ Tingjun 3D 28 28 0 0 0 0 0 0 0 0 1 V2000 -3.6120 -1.2480 -0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3850 -1.5000 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0590 -0.3510 -1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 -0.2820 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 -0.8130 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 1.0200 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4220 1.2640 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 0.9880 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 2.0890 -0.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.9950 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.3090 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 0.7970 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4280 1.2750 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.7410 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 1.9240 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 1.9010 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.6020 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 3.1060 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 2.6340 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 3.1630 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 3.4730 -0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 4.2170 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 3.5830 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0370 3.8110 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3140 4.8690 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9550 3.2260 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4900 3.5530 -3.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 2.7050 -3.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 120-07-0 > -0.73 $$$$ O=C(C=C)OCC Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.6010 1.9250 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8750 1.0820 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 -0.2520 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8420 -0.8420 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.7200 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 -0.1480 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 -1.6950 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 1.3580 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.3700 0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.9030 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1600 -0.3630 1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -0.2840 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 0.4730 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6780 -1.0020 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 -0.8050 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 140-88-5 > -0.74 $$$$ Oc1ccc(N(=O)=O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.0010 -0.0100 0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 0.0730 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.0050 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -1.2210 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 -2.1550 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -1.2250 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 -2.1780 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 -0.0040 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5820 -0.0070 0.0570 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1560 -1.1060 0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 1.0890 0.0410 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4350 1.2170 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 2.1700 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 1.2130 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5130 2.1480 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M END > 100-02-7 > -0.74 $$$$ O[NH]c1ccccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9850 -0.4280 0.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 -0.8150 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.5700 -0.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.4120 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 0.2550 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2720 1.2920 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 2.3260 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.0210 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 1.8390 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.2960 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 -0.5100 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1690 -1.3390 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5160 -2.3690 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1990 -1.0650 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8990 -1.8940 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 100-65-2 > -0.74 $$$$ NC(CC(N)C(O)=O)=O Tingjun 3D 17 16 0 0 1 0 0 0 0 0 1 V2000 2.2590 -0.0200 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 0.2110 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -0.3460 1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 -0.2570 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4420 -0.7240 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0150 -1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3150 -1.6400 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.3230 0.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4600 0.5850 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.5490 -0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2150 2.2180 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 2.0020 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -0.1900 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1750 -1.4570 -0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -1.6010 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 0.4640 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -0.1010 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 M END > 70-47-3 > -0.74 $$$$ N#CC(c1ccccc1)OC(C(C(O)C2O)O)OC2COC(C(C(O)C3O)O)OC3CO Tingjun 3D 59 61 0 0 1 0 0 0 0 0 1 V2000 -6.8610 -0.1200 -1.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7620 0.0710 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3570 0.3580 -0.9780 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7690 0.4550 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2720 1.7050 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.8660 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 1.0190 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 3.1090 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 3.2100 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 4.2180 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 5.1810 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8000 4.0920 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 4.9610 -0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 2.8520 -0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 2.7930 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.7580 -0.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -1.3190 -0.6360 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4660 -1.0700 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 -2.8620 -0.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9990 -3.2860 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -3.2990 0.8440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7910 -2.8720 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -4.7230 0.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 -4.9740 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6930 -2.8870 0.9920 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0390 -3.6600 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 -2.8630 2.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8980 -2.1850 2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 -3.4340 -0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -4.3240 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.7400 0.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.5590 0.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1310 -1.8050 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6890 -0.7130 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 0.3480 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 -0.7700 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -1.1930 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 -0.3080 -0.6130 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7550 -0.1360 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 -0.9120 -1.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9300 -0.4630 -2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 -0.5770 -0.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8110 -0.9250 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -1.2890 -0.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8820 -0.9360 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 0.9390 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7820 1.1900 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 1.3640 0.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 1.0230 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -2.3160 -1.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -2.6290 -1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7850 0.9370 0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8540 1.7080 -0.5020 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6140 1.8930 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 3.0500 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 3.6570 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 2.9150 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 3.7760 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 3.2200 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 21 22 1 0 0 0 0 21 25 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 52 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 50 1 0 0 0 0 42 43 1 0 0 0 0 42 46 1 0 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 1 0 0 0 0 46 53 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 52 53 1 0 0 0 0 53 54 1 0 0 0 0 53 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 1 0 0 0 0 55 58 1 0 0 0 0 58 59 1 0 0 0 0 M END > 29883-15-6 > -0.77 $$$$ CCOCCOCC Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 3.2270 -0.3440 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 -1.2330 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -0.5850 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -0.1430 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 0.8520 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8450 1.0060 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.7520 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 0.7770 -0.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.3780 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.2860 -1.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 -1.2780 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 -0.5350 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -1.4580 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -0.6360 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2690 0.5660 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 0.8800 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8300 1.7320 0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8060 1.2190 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2500 -0.2570 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6600 -0.6410 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 0.0830 -0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 -1.0910 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 629-14-1 > -0.77 $$$$ c12ccccc1[nH]nn2 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 0.7340 0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4440 1.5610 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 2.6450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 0.8730 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5910 1.4360 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -0.5240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.0270 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -1.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -2.3730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 -0.5760 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9730 -0.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 -1.8850 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 0.1050 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 1.1980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 M END > 95-14-7 > -0.78 $$$$ Nc1ccc(O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.5820 0.0730 -0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 -0.7710 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 0.9170 0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0660 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.2640 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 2.2170 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 1.2560 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 2.1910 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 0.0440 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 0.0770 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 -0.8330 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -1.1610 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -2.1130 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.1420 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -2.0850 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 M END > 123-30-8 > -0.8 $$$$ O=C(NC1=O)N(C=C1)C Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 1.0790 -2.1380 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3000 -1.1920 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -1.4130 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 -2.3750 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 -0.4510 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2220 -0.7080 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 0.1440 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2370 1.1670 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 2.1820 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.9350 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 1.7270 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 0.4710 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.5100 -1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 1.4360 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -0.2970 0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 615-77-0 > -0.8 $$$$ OC(CC)CCC Tingjun 3D 21 20 0 0 1 0 0 0 0 0 1 V2000 0.4250 1.5450 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 2.2490 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 0.4430 -0.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1210 0.8000 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 0.0080 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7600 -0.8020 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.8540 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 -0.4270 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 0.3380 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 -1.3590 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6810 -0.6030 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -0.6920 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5210 -1.5340 -0.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -1.0640 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 -0.2740 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3790 -1.1330 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 0.5130 1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7490 0.1930 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -0.5420 -1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 0.3330 -0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3960 1.1510 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 623-37-0 > -0.8 $$$$ C=C(C)C(OC)=O Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 -1.7820 -0.7550 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -1.7060 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -0.1630 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.3320 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.9390 -0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8530 1.1860 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4330 1.7740 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2430 0.8620 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 -1.2420 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 -0.6430 -0.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9390 0.4270 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 0.4870 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.2460 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 1.3710 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.4520 -0.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 80-62-6 > -0.8 $$$$ CC(C)(C)COC(=O)N Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 1.3630 1.3430 0.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.6360 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 2.0570 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.4620 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -0.1040 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 -0.2110 -1.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 0.4700 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.2270 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6480 0.0380 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.0440 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 -0.7920 -0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -0.9760 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8770 -2.0880 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 -0.5100 0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 -1.5540 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.4410 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.3880 0.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.1750 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.3680 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 0.7940 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.7670 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 0.5350 -0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 19 2 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 3124-46-7 > -0.8 $$$$ O=C(OCC)CC(OCC)=O Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.5160 -1.1100 1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9090 -1.1510 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.7380 -0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 -0.1550 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 -0.7940 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1600 -0.0810 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 1.2230 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1430 1.1670 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5820 1.6930 -1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 1.8680 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -1.6910 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.3420 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 -2.7810 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -1.3960 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 -0.1310 -0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 0.9260 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 1.8590 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 0.8090 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 1.0090 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.2100 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 1.8050 1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 0.0630 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 -2.2610 -1.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 105-53-3 > -0.82 $$$$ c1ccco1 Tingjun 3D 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.5740 1.0910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 2.0480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 0.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6040 1.3650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -0.7090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.3690 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5760 -1.0900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 -2.0450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3880 0.0010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 110-00-9 > -0.82 $$$$ CCCC(OC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 -2.1640 0.4490 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7030 1.1600 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 1.0140 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 -0.1000 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 -0.5210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -1.0440 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6660 -1.2810 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1060 0.1590 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.5830 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 0.7390 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 1.1100 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9490 0.6120 0.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 -0.7430 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 -0.9380 -0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 -0.8800 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6340 -1.4450 0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 2.2890 0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 17 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 623-42-7 > -0.82 $$$$ C=CCS(SCC=C)=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 3.5350 0.1860 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -0.8210 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 1.0080 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3920 0.4120 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 1.4400 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 -0.6710 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8390 -0.3030 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -1.4790 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.4210 0.6760 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 0.2200 1.4580 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 1.0320 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 2.0650 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.0990 -0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.4400 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8890 0.7360 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -0.3900 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -0.7480 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -0.7500 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 -2.0550 0.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 19 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 539-86-6 > -0.83 $$$$ C=CC(CCC)=O Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.3710 0.9010 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.6150 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 1.2680 -0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -0.3680 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.0330 -0.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 -1.0020 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -0.2010 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.8980 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3340 0.4530 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 0.6120 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 1.2800 0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6140 1.2480 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1390 -0.2590 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 -0.9170 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 0.3690 -1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6190 -0.8800 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 -2.1890 -0.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1629-60-3 > -0.83 $$$$ O=C(O)c1cnccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 2.6400 1.2580 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0340 0.3100 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6350 -0.7450 0.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0480 -1.3620 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5860 0.2390 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 1.4050 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 2.3590 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 1.4530 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 0.2890 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 0.3540 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5070 -0.9210 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.8220 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -0.9420 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -1.8730 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 59-67-6 > -0.84 $$$$ CCCCC=O Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 1.8050 -0.4640 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -1.2910 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 0.4700 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8440 -0.4490 -0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -0.6780 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2440 -1.5640 0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.9160 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 0.5210 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.3070 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5930 1.3940 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.8910 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.8380 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 1.0300 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 -0.1090 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 0.1420 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3250 -1.1210 0.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 M END > 110-62-3 > -0.85 $$$$ CN(N=O)C(N)=O Tingjun 3D 12 11 0 0 0 0 0 0 0 0 1 V2000 -0.9170 -0.9580 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1000 -1.6450 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -1.2410 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6800 -1.0770 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4610 0.4350 -0.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 1.3290 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5050 1.1250 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8680 0.8520 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 -0.1370 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.9150 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 0.2210 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 2.0120 -0.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 684-93-5 > -0.85 $$$$ CCOC=C Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 -1.5870 -0.4050 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4150 -0.8830 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9350 -1.1860 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.1440 1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 0.5340 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.0220 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 1.2970 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 1.2290 0.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 0.6250 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 1.2810 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 -0.5550 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 -1.2280 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.8760 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 M END > 109-92-2 > -0.85 $$$$ Cc1cc(N)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.3600 0.9010 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0960 0.3950 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7380 0.9330 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2630 1.9280 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0450 0.1790 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 0.8920 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 1.9780 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 0.2300 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 0.9560 -0.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 1.8990 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4100 0.4550 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 -1.1660 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -1.7030 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2140 -1.8890 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -2.9740 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 -1.2190 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9300 -1.7930 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 16 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 108-44-1 > -0.85 $$$$ CCC(O)(CC)CC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.7910 -1.6530 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2050 -1.5710 -0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0100 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -2.6810 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 -1.3250 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -2.1920 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 -1.2790 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -0.0540 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 -0.0890 -1.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.7040 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 -0.1030 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9890 0.7180 -1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9540 -1.0110 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 -0.0360 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 -0.8800 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 0.8950 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 -0.0710 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 1.2820 0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2930 2.0970 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 1.2950 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.6560 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 1.5100 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 2.7150 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2720 1.0850 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 18 1 0 0 0 0 8 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 597-49-9 > -0.85 $$$$ OC(C(C(C(CO)O2)O)O)C2Oc1ccccc1CO Tingjun 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -0.7890 -2.8570 0.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 -3.6710 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -1.8380 -0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1630 -2.2480 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6820 -1.4610 -0.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1820 -2.2710 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.1860 0.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2280 -0.3840 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.9710 -0.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7210 1.3860 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 2.0950 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.7540 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 2.9520 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 2.5130 1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 3.1960 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.5770 -0.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0730 0.1650 0.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 0.9850 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4460 -1.2550 -1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2840 -0.8440 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 -0.6420 -0.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0180 -0.5080 0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 -0.9170 -1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0520 -0.7830 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 -1.8900 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9120 -2.8280 0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 -1.7690 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.6190 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1650 -0.5470 1.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -0.4360 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7750 0.5440 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2990 1.4860 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 0.4430 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 1.6260 -1.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 1.3000 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 2.1780 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4210 2.5160 -1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 3.2670 -1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 37 38 1 0 0 0 0 M END > 138-52-3 > -0.85 $$$$ O=Cc1c(O)cccc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 3.1510 -0.2070 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.9190 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2780 -2.0130 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7750 -0.4340 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 0.9200 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 1.8950 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 2.7710 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 1.3070 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 2.3540 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 0.3370 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 0.6360 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5800 -1.0150 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.7670 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 -1.4030 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -2.4640 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 14 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 90-02-8 > -0.86 $$$$ Clc1nc(ncnc2)c2nc1 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -3.8150 0.9740 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 0.3320 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.2430 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 0.7820 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 1.6670 -0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 1.1770 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 1.8970 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -0.1200 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -0.9830 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8690 -2.0340 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -0.6170 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -1.5320 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -1.0300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.7570 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 1125-84-4 > -0.87 $$$$ CC(CC1)CCC1O Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 -1.8460 0.2380 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.1740 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 0.3610 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 -0.5410 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 -0.1330 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -0.2830 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -1.4550 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 -2.0750 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 -2.0380 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.2780 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.2200 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -2.1690 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 1.0070 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 1.9360 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 0.7610 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 1.2490 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6610 1.9550 -0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5140 1.7580 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -0.0280 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -0.1270 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.0600 -0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 0.8500 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 589-91-3 > -0.88 $$$$ CC(C(C(C)=O)CCC)=O Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.5130 2.1250 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 3.1660 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 1.7530 -1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 2.0750 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 1.2970 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.2100 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -0.4100 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -0.8420 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.3530 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.3330 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5860 -1.0340 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1030 0.6440 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 -1.7540 -0.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5370 -0.8810 0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.9710 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 -0.6560 1.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -0.4750 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 -0.9860 1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1280 0.5980 0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -0.8290 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -1.8790 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.6630 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 -0.2070 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 1.8260 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 M END > 1540-35-8 > -0.88 $$$$ ClCBr Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 1.4450 -0.9010 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 0.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.7900 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 0.7910 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.8470 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > 74-97-5 > -0.89 $$$$ OC(Cc1ccccc1)=O Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.3450 0.4260 1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 0.1920 1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 0.0810 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -0.6550 -0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 -0.4890 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7310 -1.7240 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -0.2520 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -1.2200 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -2.2660 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 -0.8580 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -1.6160 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.4720 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 0.7530 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 1.4420 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 2.4780 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2560 1.0830 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 1.8550 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7710 0.2960 -0.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 103-82-2 > -0.89 $$$$ CC(NC(N)=O)=O Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.3820 0.8120 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 0.9710 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 1.4480 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 1.0920 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -0.6420 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -0.9660 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.9740 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.6300 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.6960 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 1.2620 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 0.9180 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0410 -1.4680 0.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 -1.5200 0.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 M END > 591-07-1 > -0.9 $$$$ COc1nc(ncnc2)c2nc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.0670 -1.1940 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.6620 0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 -1.7160 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -1.2780 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7380 0.1980 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3720 0.4170 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -0.6300 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 -0.3680 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6530 -1.4030 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9590 -1.1120 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -1.9470 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4880 0.1180 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 1.1350 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0390 2.1300 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 0.9800 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 2.0390 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 1.7300 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 2.5630 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 204443-27-6 > -0.91 $$$$ CC(c1ccccc1)O Tingjun 3D 19 19 0 0 1 0 0 0 0 0 1 V2000 2.3760 -0.9900 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.8060 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -1.2540 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 -1.8520 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 0.2570 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7790 0.4820 -1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.1770 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 1.3600 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 2.3190 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 1.3280 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6460 2.2510 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7320 0.1120 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 0.0840 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 -1.0730 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -2.0250 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -1.0420 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.9890 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.3340 0.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 1.3270 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 98-85-1 > -0.92 $$$$ CC(C)(O)CC(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 1.6150 -0.3100 1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.0880 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 0.3780 2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 -1.3310 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 -0.1960 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 1.2260 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 1.9930 0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7780 1.4370 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 1.3440 -1.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0520 -0.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 -0.9490 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -0.7220 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.5600 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.8150 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -0.2110 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -0.3310 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 1.2560 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 1.4740 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.5180 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 1.9210 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.0760 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2980 -2.1230 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -0.7440 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -1.0380 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 625-06-9 > -0.92 $$$$ O=C(CCC(OCC)=O)OCC Tingjun 3D 26 25 0 0 0 0 0 0 0 0 1 V2000 2.8530 -2.2230 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1820 -1.2240 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -1.3450 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 -0.4170 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8790 -2.0550 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1870 -1.8990 0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -2.4100 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2840 -2.6600 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -0.7970 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.0600 0.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 -0.4040 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -0.4660 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0420 -1.3620 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 0.6850 -0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.6570 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 0.4730 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.7730 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1050 -0.5220 2.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 0.0220 0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 1.2330 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8980 1.3530 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 1.2090 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7140 2.3930 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7980 2.2690 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 2.4350 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.3430 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 26 1 0 0 0 0 23 25 1 0 0 0 0 23 24 1 0 0 0 0 M END > 123-25-1 > -0.96 $$$$ CC=CCC#N Tingjun 3D 13 12 0 0 0 0 0 0 0 0 1 V2000 1.5250 0.9950 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 0.7290 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8610 1.7640 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7460 1.4430 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -0.2070 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 -0.5480 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -0.8790 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -1.7270 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 -0.6190 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -1.5770 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -0.0270 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 0.0600 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 0.5940 -0.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 3 0 0 0 0 M END > 16529-66-1 > -0.96 $$$$ NC(c1ccccc1)=O Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 2.5250 0.1050 0.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 0.0980 1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 0.0530 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9270 -0.0110 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 -0.0070 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -1.2230 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -2.1640 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.2220 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -2.1610 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 -0.0130 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3890 -0.0160 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 1.1970 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1610 2.1340 -0.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.2050 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 2.1470 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5400 -0.1220 -1.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 16 2 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 12 2 0 0 0 0 10 11 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 55-21-0 > -0.96 $$$$ Oc1ccc(C=O)cc1 Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.9980 -0.2880 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 -1.2370 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 -0.1510 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7970 -1.2690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -2.2770 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 -1.0850 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2410 -1.9520 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 0.2070 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5650 0.3940 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 1.4310 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.5620 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2740 1.3230 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 2.3330 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 1.1390 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 1.9940 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 M END > 123-08-0 > -0.96 $$$$ O=C(N(C)c2c1n(C)cn2)N(C)C1=O Tingjun 3D 24 25 0 0 0 0 0 0 0 0 1 V2000 3.1400 -0.5160 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 -0.3020 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -1.3570 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4640 -2.7400 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8560 -3.3650 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5080 -2.8300 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -3.1000 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -1.0650 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7890 0.2210 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.1080 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 1.1930 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9940 1.7370 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 1.8450 -0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 0.7780 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -1.2340 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4470 -1.6150 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.9710 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.0150 -0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 2.1170 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 2.9870 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5710 2.3930 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3170 1.8290 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 1.3600 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 2.5100 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 23 24 2 0 0 0 0 M END > 58-08-2 > -0.97 $$$$ CC(Nc1ccc(N)cc1)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.7980 -1.2470 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -1.4680 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 -1.3850 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7190 -1.9420 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8730 0.1700 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 0.9310 0.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.9100 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.5900 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.6210 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 2.6440 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 1.3460 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5540 2.1670 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 0.0410 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -0.2100 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 0.4560 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.1700 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -0.9650 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -1.9680 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -0.6960 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5670 -1.5060 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 0.6810 0.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 19 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 M END > 122-80-5 > -0.98 $$$$ O=C(C=C1)C=CC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.6510 -0.0030 -0.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4280 0.0000 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.2540 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.1760 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 1.2520 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 2.1710 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 -1.2510 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.1690 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 -1.2530 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 -2.1750 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 0.0000 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.0020 -0.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 M END > 106-51-4 > -0.99 $$$$ CCCCOC Tingjun 3D 18 17 0 0 0 0 0 0 0 0 1 V2000 2.1930 -0.6990 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -1.2370 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.1110 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -1.3980 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.1620 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6800 -0.9890 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 0.2470 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3190 0.9400 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 1.3430 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.7680 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.4820 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 1.3020 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1780 0.2030 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4530 -0.6630 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 -0.3570 0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 0.4470 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 -1.2540 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9910 -0.0830 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 M END > 628-28-4 > -0.99 $$$$ CI Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 0.1910 -0.0010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 -0.4570 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 1.0200 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5820 -0.5610 0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9320 -0.0010 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 M END > 74-88-4 > -1 $$$$ CCC(C)(O)CCC Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 0.8630 2.0650 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 2.9120 0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4250 2.0270 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 2.2910 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 0.7880 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 0.8100 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 0.8270 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 -0.5660 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7280 -0.7770 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 0.0020 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6940 -0.8020 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.7430 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9080 -1.5500 0.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 -2.4310 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.8850 0.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -1.9420 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 -0.8410 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -0.0770 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -0.4830 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 0.9630 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 -0.1430 -0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -1.1660 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 0.2230 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8310 0.4970 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 597-96-6 > -1 $$$$ O=COCC(C)C Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 2.7560 0.9340 -0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6810 -0.2130 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 -0.9780 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -0.7650 0.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.1090 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 -0.2960 1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9380 1.1060 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 0.1830 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 0.5810 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0010 -1.2010 -0.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -1.6750 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -1.1430 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 -1.8600 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 1.1210 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 2.1160 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 1.2360 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1660 0.7420 0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 10 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 542-55-2 > -1.01 $$$$ O=C(Nc(cc1)ccc1O)C Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.3060 -1.5280 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3630 -0.3050 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 0.5660 -0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.5590 -0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 0.2230 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.0930 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.9430 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9330 -1.3560 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 -2.3860 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0070 1.2780 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 2.3110 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.0190 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0920 1.8370 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 -0.2960 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -0.5190 0.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -1.4780 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 0.4020 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 0.1720 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 1.4880 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 0.0500 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 17 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 14 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 103-90-2 > -1.03 $$$$ c12ccccc1NCC2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 0.0480 0.6080 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 1.3100 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 2.3950 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3410 0.5820 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.1040 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.8200 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -1.3750 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.5050 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 -2.5900 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 -0.7720 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -1.3100 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -1.7440 0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -0.1330 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -0.1810 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -0.1360 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.1360 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.5020 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 1.9290 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 2 1 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 496-15-1 > -1.04 $$$$ O=C(NC=C1F)NC1=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.5940 -0.5380 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -0.2850 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9190 1.0010 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 1.7410 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 1.3070 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 2.3580 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 0.3460 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6510 0.6080 0.0020 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4390 -1.2680 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -2.2240 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -1.0620 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -1.9820 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 M END > 51-21-8 > -1.07 $$$$ CC(C)(O)CCCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 2.0590 1.0470 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9870 0.7130 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 1.3900 -1.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3260 1.9050 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 -0.0730 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 -1.2750 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.9980 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0200 -1.7450 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5770 -2.0470 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -0.5030 1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 -1.2020 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 0.4210 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.4060 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6790 1.1270 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 1.1330 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 1.6640 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 1.9160 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9100 0.2630 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.9200 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -0.1990 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 -0.8060 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.3680 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -1.3040 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 -1.5740 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 625-23-0 > -1.08 $$$$ Brc1ccc(O)cc1 Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 3.4750 -0.0870 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -0.0750 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -1.2840 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4180 -2.2320 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5070 -1.2730 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -2.2060 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 -0.0580 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -0.0910 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 0.8220 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 1.1540 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 2.1040 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 1.1430 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 2.0840 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 10 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 M END > 106-41-2 > -1.09 $$$$ CCBr Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 0.6530 -0.4610 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6290 0.0330 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5980 -1.1070 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.1000 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 0.5660 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 1.1960 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 1.1960 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -0.3220 0.0010 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 74-96-4 > -1.09 $$$$ CC(C)OC(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -1.5850 0.9020 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.3050 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 1.3310 -0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8870 1.7330 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 0.0570 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 0.6930 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 -0.9540 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 -0.4570 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.6250 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 -1.5880 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.7010 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 0.0470 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0620 0.6730 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 0.9050 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 0.3150 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 1.3450 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 1.7290 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2830 -0.9740 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -1.5900 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.4850 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.6610 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 108-20-3 > -1.1 $$$$ O=C(O)COc1ccccc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -4.4290 0.7120 -0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4210 0.0270 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -1.3320 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 -1.6740 0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 0.5870 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 1.1470 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 1.2150 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -0.5280 0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 -0.2180 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 -1.3260 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 -2.3290 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4950 -1.1540 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -2.0220 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0410 0.1280 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1180 0.2600 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2010 1.2390 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 2.2370 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 1.0710 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.9600 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 122-59-8 > -1.1 $$$$ COc2ncc1nccnc1n2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 -3.4610 0.4450 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 -0.5850 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 0.9000 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 1.0330 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.4710 -0.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 0.0430 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -1.2790 -0.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -1.6460 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -2.7160 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0910 -0.7720 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -1.2000 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 -0.2350 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -0.5660 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 1.1050 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 1.8850 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 1.5260 -0.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 0.5940 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 0.9960 -0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 102170-44-5 > -1.11 $$$$ COc2c1nccnc1ncn2 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 2.0520 1.7250 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.1180 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 1.4610 -1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 2.5160 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2040 0.6020 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2410 -0.3840 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -0.1110 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6780 1.1410 0.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0210 1.2260 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4470 2.2200 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.1040 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 0.1660 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -1.1360 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -1.2660 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4240 -2.5040 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9040 -2.6250 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 -3.6300 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7740 -1.6230 0.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 M END > 30564-38-6 > -1.11 $$$$ NCCc1ccc(O)cc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -2.7490 0.0450 -1.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 0.5130 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 0.7450 -1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.4830 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4450 -0.5140 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 -1.5220 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 0.3490 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 1.4050 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 0.0470 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 0.1970 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7670 1.3230 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 2.3210 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 1.1840 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 2.0560 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6850 -0.0840 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -0.2200 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -0.9010 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9260 -1.2180 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 -2.2070 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -1.0720 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9630 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 20 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 51-67-2 > -1.12 $$$$ OC(C(CC(C)CC1C)C1=O)CC(CC2=O)CC(N2)=O Tingjun 3D 43 44 0 0 1 0 0 0 0 0 1 V2000 -0.0810 -2.8410 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6580 -2.9290 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -1.4490 0.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7860 -1.3880 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -0.8550 1.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6240 -1.4550 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.6100 1.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.8190 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 0.7440 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3750 1.6300 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5390 1.5410 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 3.0590 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 3.2390 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 3.7860 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 3.2560 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 1.3910 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 1.6220 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 2.1030 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2470 -0.0230 -0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8640 -0.0770 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 -0.3450 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 0.3930 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6060 -1.3310 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 -0.3530 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -1.0550 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -2.0810 -0.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9970 -0.7480 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 0.2920 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3870 -0.7280 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -1.3890 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -2.3890 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.5380 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2050 -2.1090 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -2.0870 1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7940 -0.1930 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 0.0750 2.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.5700 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3920 -0.3650 -2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -1.1260 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 0.7480 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1440 0.7150 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4390 1.6180 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 1.7840 -1.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 27 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 25 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 35 41 1 0 0 0 0 35 36 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 40 41 1 0 0 0 0 40 43 2 0 0 0 0 41 42 1 0 0 0 0 M END > 66-81-9 > -1.13 $$$$ CC(C)CCCO Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.4750 1.1430 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 1.8720 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9920 1.5380 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2060 1.0770 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -0.2280 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -0.5590 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 -1.2470 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -1.3020 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5310 -0.9840 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 -2.2490 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1300 -0.1860 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.2050 1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 0.1620 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 0.7000 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9750 0.6210 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 1.7510 0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.3190 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 0.9510 -0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 0.4610 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6740 -1.0320 -0.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 -1.6050 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 626-89-1 > -1.14 $$$$ NC1=NC(NC=C1)=O Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 1.9240 -1.2770 0.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -0.8400 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 -2.2580 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7370 -0.5980 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3510 -1.2990 0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5670 -0.6580 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 0.7150 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 1.1520 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4420 1.4710 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.5480 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 0.8820 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 1.4240 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -1.2620 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 11 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 71-30-7 > -1.14 $$$$ c12c(cccc2)nco1 Tingjun 3D 14 15 0 0 0 0 0 0 0 0 1 V2000 -0.5750 0.6770 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -0.7080 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 -1.4370 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -2.5210 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -0.7270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -1.2740 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 0.6720 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7390 1.1930 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5990 1.4160 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5950 2.5000 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9440 -1.1170 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 0.0180 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 0.1590 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 1.1490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 M END > 273-53-0 > -1.16 $$$$ S(=O)(CCCl)CCCl Tingjun 3D 16 15 0 0 0 0 0 0 0 0 1 V2000 -0.2560 -0.8430 -0.5800 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -1.9450 -0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -0.9720 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -0.5410 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.0470 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -0.4170 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -0.8020 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.6970 -1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.3600 -0.0130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.7190 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 0.7120 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2580 1.5110 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 1.0020 -0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 2.0710 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 0.7210 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 0.1680 0.4550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 M END > 5819-08-9 > -1.16 $$$$ CCC(CO)CC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 1.7930 -1.5400 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -2.4110 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6270 -0.8350 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -1.8750 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 -0.9230 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -0.5740 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -1.7260 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0410 0.2220 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -0.1880 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 1.3740 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 2.1530 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 1.0420 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 1.9820 -0.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 1.3370 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 0.7800 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 1.6550 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.1320 -1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5250 -0.2160 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6810 -0.6060 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4510 0.2720 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -1.0550 -0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 97-95-0 > -1.17 $$$$ ClC(Cl)(Cl) Tingjun 3D 5 4 0 0 0 0 0 0 0 0 1 V2000 -0.6740 -1.5420 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0000 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0010 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 0.1880 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 1.3540 -0.4420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 M END > 67-66-3 > -1.17 $$$$ Oc1ccc(C)cc1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.6640 -1.1080 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 -2.0760 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -0.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.7840 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 -2.8330 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 -1.4360 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -2.2230 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 -0.0900 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 0.2880 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 -0.5380 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1220 0.5570 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 1.1390 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 0.9080 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.9530 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 0.5750 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 1.6520 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5770 2.6490 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.5260 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6010 1.6190 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 105-67-9 > -1.19 $$$$ O=C(c1ccccc1) Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.1290 -0.4630 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 0.4340 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5990 1.4950 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8590 0.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -1.1580 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 -1.9900 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 -1.4090 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 -2.4320 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8740 -0.3450 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 -0.5430 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 0.9710 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 1.7950 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 1.2280 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 2.2580 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 100-52-7 > -1.19 $$$$ OCc1ccc(C)cc1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -3.4110 -0.7130 0.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9050 -0.8050 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 0.4950 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9480 1.0270 -0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9380 1.1100 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 0.2460 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.3400 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.3550 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 1.1500 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 2.0180 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6230 -0.1420 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -0.3650 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6560 0.5580 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4150 -0.7310 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4010 -1.0970 -0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 -1.2360 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 -2.2470 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6300 -1.0460 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -1.9170 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 589-18-4 > -1.2 $$$$ O=C(OC)C(C2C(OC)=O)C1CC2C=C1 Tingjun 3D 29 30 0 0 1 0 0 0 0 0 1 V2000 2.7710 -0.0220 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 0.2320 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 0.9970 -0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 1.4830 -0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1400 0.6490 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4960 2.0260 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6780 2.1720 -0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 -0.2710 0.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1030 0.1620 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 0.0040 -0.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0030 0.4310 -1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6650 0.9360 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 1.8770 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 2.7810 0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 3.6740 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 2.3330 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 3.0700 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7620 0.8790 -0.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4620 -1.8180 0.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3100 -2.2980 1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -2.2110 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -1.8620 -1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -3.2930 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -1.4220 -1.0010 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4960 -1.5390 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -1.9950 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 -2.1330 0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -2.2350 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -2.6090 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 8 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 12 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 28 29 1 0 0 0 0 M END > 5826-73-3 > -1.2 $$$$ O=C(C=C)OCC(C)C Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 -2.5080 1.6550 -0.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.8290 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3450 -0.5610 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 -1.1210 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -1.1070 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4540 -0.5550 -1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -2.1250 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 1.1610 0.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 0.2530 1.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 0.7090 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 -0.6960 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 0.0450 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4130 -0.3600 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 1.3680 -0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 1.8120 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 1.2130 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8410 2.0950 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -0.9590 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -0.5990 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 -1.9220 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -1.1370 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 106-63-8 > -1.21 $$$$ CC(C)(NCC(c1cc(CO)c(O)cc1)O)C Tingjun 3D 38 38 0 0 1 0 0 0 0 0 1 V2000 2.7020 -2.2400 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -2.4080 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -2.7620 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7760 -2.7280 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 -0.7400 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.1180 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8820 -0.6500 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 -0.1580 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1120 0.9300 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.1650 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -0.5410 -1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 1.3050 -0.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 1.7380 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.7310 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.7330 -1.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0040 1.4100 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 1.1840 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 0.3510 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.1270 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1160 -0.2340 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0780 -1.1300 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -1.9520 -0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9380 -0.5440 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -1.7090 -2.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -1.8290 -2.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 0.0770 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 -0.4820 1.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2520 -0.2400 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 0.9320 1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5450 1.1730 2.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3320 1.4840 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 2.1400 1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 3.1510 -1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 3.3780 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.5800 1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -1.0120 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.0890 2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5900 0.4700 2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 35 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 17 31 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 21 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 26 29 2 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 35 38 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 M END > 18559-94-9 > -1.22 $$$$ CC(C)C(O)C(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.5140 -0.8580 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -1.8900 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 -0.8800 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4500 -0.4420 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 -0.0230 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2800 -0.0940 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 1.4350 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 1.7030 -0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 1.6260 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0040 2.1240 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -0.5970 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0300 -0.4940 1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -1.9990 -0.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -2.4490 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 0.0020 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3110 -0.0290 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 1.4440 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4090 1.5830 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6540 1.7320 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 2.1630 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.8520 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6300 -0.9210 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.8660 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 -0.4200 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 600-36-2 > -1.22 $$$$ O=C(O)C(N)Cc1c[nH]c2c1cccc2 Tingjun 3D 27 28 0 0 1 0 0 0 0 0 1 V2000 -3.2800 1.8450 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3280 0.8750 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4670 0.3970 0.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -0.3830 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 0.0180 0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5620 0.6460 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7890 -1.0810 1.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 -1.9490 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1640 -1.2940 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.4840 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 -1.3730 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 0.2680 -1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -0.7810 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -2.0150 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 -3.0170 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 -1.8160 -0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 -2.5490 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3110 -0.4760 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1110 0.2010 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 1.6050 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 2.1690 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 2.2790 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 3.3610 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 1.5830 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 2.1310 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 0.1880 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 -0.3480 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 26 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END > 73-22-3 > -1.23 $$$$ O=S(NC(C)=O)(c1ccc(N)cc1)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -1.6730 -1.6180 1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 -1.5370 -0.1700 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.4120 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 -0.7730 -1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2230 0.6420 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 1.3860 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 2.1210 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 1.9110 1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 0.7360 1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.0110 -0.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 -0.9070 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4470 0.3170 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3140 0.8820 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.8590 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 1.8160 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 0.2200 -0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 0.7780 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 1.7900 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5930 0.3820 0.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -1.0670 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -1.6440 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.6100 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.5730 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -2.7100 -1.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 11 1 0 0 0 0 2 3 1 0 0 0 0 2 24 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 11 22 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 20 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END > 144-80-9 > -1.23 $$$$ CC(OCCCC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.7730 -0.7960 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.6900 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 -1.3380 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -1.3520 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.5760 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.6370 -0.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -0.5040 -0.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.3260 -1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -1.4200 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7760 -0.6700 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.5210 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -0.9140 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 0.5760 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.3680 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 1.4110 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.0040 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 0.1820 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 1.8350 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0040 1.3470 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 1.5940 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 20 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 123-86-4 > -1.24 $$$$ CCCCCCO Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.5210 -0.5120 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 -0.8940 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 -1.3740 -0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0380 0.0680 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 0.3420 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -0.2790 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.1000 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5090 1.0540 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 1.6860 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 1.7390 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 0.1420 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 0.7740 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2850 -0.3670 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 -0.9150 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -1.4790 -1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5200 -1.6330 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -0.3540 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -1.1720 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6670 0.1720 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 0.5360 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 1.3650 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 111-27-3 > -1.24 $$$$ O=C(C(N1)=O)C(NC1=O)=O Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -2.6430 0.0040 0.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4190 0.0020 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.2950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6960 1.1620 0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 2.0180 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.3680 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6710 -1.2940 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.1640 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -2.0220 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -0.0020 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -0.0030 -0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 -2.3650 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > 50-71-5 > -1.25 $$$$ CC(C)(C)C(C)(O)CC Tingjun 3D 27 26 0 0 1 0 0 0 0 0 1 V2000 0.7940 -1.4210 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -2.1610 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.9320 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -1.1790 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -0.1660 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 0.6260 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.9410 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 0.0130 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3440 1.5160 -0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 -0.6320 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 -1.2790 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3920 0.2140 -2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 -1.2090 -1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4020 0.7430 -0.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7460 1.3300 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9240 0.5600 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 1.9920 1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 1.9590 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 1.8700 -0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4850 2.4660 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 0.1150 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4340 0.9100 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.1760 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -1.0470 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3730 -0.9100 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 -1.1500 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 -1.9930 -0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 13 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 27 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 M END > 7294-05-5 > -1.27 $$$$ CC(c1ccccc1)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5430 -0.8610 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 -0.5300 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9780 -1.3440 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 -1.5860 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 0.3430 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 0.2720 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 -0.9350 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1350 -1.8620 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.9650 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 -1.9070 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 0.2080 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 0.1780 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 1.4190 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 2.3370 -0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4510 1.4520 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 2.4010 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 1.3800 0.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 17 2 0 0 0 0 6 15 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 M END > 98-86-2 > -1.28 $$$$ CC(c1cc(N)ccc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.5980 -1.3180 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -1.3440 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2450 -1.8960 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 -1.7660 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 0.1080 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 0.4010 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -0.6100 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -1.6540 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 -0.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.2990 -0.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 -2.2030 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -1.0080 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0190 1.0540 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.3220 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0700 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 3.1110 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 1.7440 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 2.5430 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9250 1.0380 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 12 1 0 0 0 0 10 11 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 99-03-6 > -1.28 $$$$ CCCC(OCC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 -2.7890 0.0460 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4800 -0.6290 1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 0.8070 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 0.5430 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 -0.7390 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0680 -1.2050 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -1.5520 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6640 0.1250 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0930 -0.4750 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 0.6140 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 1.2130 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0250 0.8630 0.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -0.3230 0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2400 -0.5700 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.1870 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.0360 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 0.8110 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 -0.9080 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 0.2390 -1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 2.3630 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 105-54-4 > -1.28 $$$$ CC(Cl)Cl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.0020 -0.7850 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0050 -0.7900 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8770 -1.3410 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8880 -1.3350 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6300 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6130 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 1.5000 -0.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 1.5060 -0.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 M END > 75-34-3 > -1.29 $$$$ CC(Nc1ccc(OC)cc1)=O Tingjun 3D 23 23 0 0 0 0 0 0 0 0 1 V2000 3.1040 -1.3420 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -1.9360 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 -1.5000 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 -1.6730 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.1160 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 0.9320 0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.9080 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 0.6580 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 1.7130 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 2.6910 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.5150 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 2.3360 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 0.2640 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 0.0750 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8110 -0.3830 -0.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3370 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 -1.3640 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -0.4850 -0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0820 -0.7740 0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -1.7300 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2980 -0.5740 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9310 -1.3900 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 0.6050 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 23 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 21 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 19 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 51-66-1 > -1.3 $$$$ c1(cccn2)c2cccc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 0.0780 -0.5750 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -1.2610 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 -2.3470 0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -0.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4520 -1.0550 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.8360 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3290 1.4360 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.5360 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.8410 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.5220 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1030 2.6090 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3290 0.8420 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2630 1.3970 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.5500 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.0790 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.2590 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 -2.3460 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 91-22-5 > -1.3 $$$$ CCCCCC=O Tingjun 3D 19 18 0 0 0 0 0 0 0 0 1 V2000 2.2560 -0.2520 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9530 -0.2010 1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 -1.2570 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 -0.1130 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1790 0.8130 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6060 0.6390 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 1.7860 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 0.8950 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 1.7280 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 1.1670 -1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5480 -0.3790 -1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -0.1650 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 -1.1530 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -0.9510 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.8900 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.1830 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -0.0540 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -0.4210 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 0.9900 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 M END > 66-25-1 > -1.3 $$$$ BrCCCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8600 -1.2260 -0.1180 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 0.1900 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.1300 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 1.1230 0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 0.0920 -0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2720 0.9950 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.0220 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 -1.2830 0.1680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 107-04-0 > -1.32 $$$$ CC(Nc1ccccc1)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 3.4290 0.4900 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 1.4300 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 0.7050 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 -0.0950 -0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1430 -0.2990 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 0.5170 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.5190 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 0.1180 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 1.1350 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0090 2.1830 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6570 0.8200 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3990 1.6140 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.5120 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1220 -0.7570 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -1.5270 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -2.5670 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 -1.2150 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.0380 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -1.5210 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 103-84-4 > -1.33 $$$$ CC(CCC(C)C)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.5960 -0.9520 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -1.5100 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2440 -0.6640 1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 -1.5770 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0260 0.2830 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 0.0930 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 1.0650 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 -0.5260 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -0.5530 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8540 -0.6310 -1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.5840 -0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0530 0.1720 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 0.1410 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3380 1.6370 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8680 1.7300 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9580 2.0990 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 2.2240 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.5680 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 -1.6160 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 -0.1140 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -0.5530 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.4040 0.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 110-12-3 > -1.33 $$$$ CCc(cccc1)c1O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -2.6020 0.5450 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 0.1170 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 1.1890 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.1670 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 -0.5710 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7380 -1.1940 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7480 -1.1920 -0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -0.1650 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 1.1840 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4290 1.9870 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 1.5400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 2.5900 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.5590 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 0.8390 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 -0.7840 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -1.5560 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9240 -1.1370 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -2.4890 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2970 -2.6280 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 M END > 90-00-6 > -1.36 $$$$ CCCCC(OC)=O Tingjun 3D 20 19 0 0 0 0 0 0 0 0 1 V2000 2.3830 -0.8560 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0510 -1.1000 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -1.7690 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 -0.5510 -0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 0.2520 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7910 -0.0970 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.0900 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 0.7670 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 1.6080 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 1.1860 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 -0.2740 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 0.1840 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -0.9750 -1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -1.1070 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 -0.5020 0.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 0.8490 0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 1.1380 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 0.9240 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 1.5260 0.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -2.2930 0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 20 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 624-24-8 > -1.36 $$$$ N=C(N)NN(=O)=O Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 -1.8300 -0.7720 0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 -1.7710 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -0.1050 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 1.2300 -0.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 1.5730 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 1.8000 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 -0.6850 -0.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5240 -1.6920 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 -0.0210 -0.0240 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6500 1.1980 0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 -0.7530 -0.1140 O 0 5 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 2 0 0 0 0 M CHG 1 9 1 M CHG 1 11 -1 M END > 556-88-7 > -1.37 $$$$ Clc1cc(N)ccc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.1480 -1.0970 -0.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6080 -0.3270 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 -1.1040 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -2.1870 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -0.4920 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9780 -1.2570 -0.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8880 -2.2170 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.8000 0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8740 0.9040 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 1.4000 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 1.6810 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2120 2.7630 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5350 1.0640 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 1.6690 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 108-42-9 > -1.37 $$$$ OCCCc1ccccc1 Tingjun 3D 22 22 0 0 0 0 0 0 0 0 1 V2000 3.7610 -0.7770 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 -1.0300 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1670 0.4710 -0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3100 1.1670 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 0.8670 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 0.3210 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.2810 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 -0.4080 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -0.1270 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -1.1310 0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 0.5250 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -0.1170 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -1.3140 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8210 -2.2660 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -1.3030 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -2.2340 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -0.0970 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4800 -0.0920 -0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7430 1.1010 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 2.0400 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3700 1.0910 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.0320 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 M END > 122-97-4 > -1.38 $$$$ CC(O)CCC(C)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.1950 1.3010 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 1.6960 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 1.4180 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 1.9180 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -0.1670 -0.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3410 -0.5470 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 -0.9200 -0.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -0.8150 -0.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 -0.4180 0.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.4990 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -0.1070 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 0.2760 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.0110 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 1.3590 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -0.0270 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 0.3390 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.5250 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.9540 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 -1.7070 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 -2.0750 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.7200 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.8000 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 0.5470 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2050 0.3970 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 627-59-8 > -1.38 $$$$ O=C(C(CC)(CC)C(N1)=O)NC1=O Tingjun 3D 25 25 0 0 0 0 0 0 0 0 1 V2000 0.0420 -1.6890 -1.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -0.9760 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1100 0.1310 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4380 -0.4490 1.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7040 0.3670 2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 -0.9150 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 -1.4800 1.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -2.2920 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5350 -1.0220 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -1.9250 2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 0.6530 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8840 1.4030 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1140 -0.1620 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 1.2670 -1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7690 0.5350 -2.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4680 2.1130 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1090 1.6370 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 1.2810 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 0.9220 0.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8210 1.6900 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 2.4540 0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 -1.1730 -0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -1.9160 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 -0.1900 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9500 -0.2620 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 17 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 M END > 57-44-3 > -1.39 $$$$ Cc1cc(C)cc(O)c1 Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.5670 -0.8560 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.4260 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 -1.9370 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 -0.6820 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 -0.2320 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 -1.0310 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -2.1140 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 -0.4520 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.3150 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -2.3180 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8270 -1.4070 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2520 -0.8890 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 0.9430 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 1.4190 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 1.7350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 3.1000 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 3.5130 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0700 1.1630 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9590 1.7860 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 M END > 108-68-9 > -1.4 $$$$ O=C(c(cc1)ccc1N)OCCN(CC)CC Tingjun 3D 37 37 0 0 0 0 0 0 0 0 1 V2000 -0.9510 -3.0660 -0.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 -2.2470 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0840 -1.3570 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 -1.5390 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3800 -2.4220 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2080 -0.5330 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0900 -0.6540 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.2420 1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0700 -0.0880 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.7590 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.6490 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9720 0.6650 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8460 1.7460 0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 2.6030 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3790 1.6860 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 -1.8980 0.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3980 -2.1570 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -2.2820 1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -3.1000 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8110 -0.9840 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -1.2200 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -0.9030 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 0.3090 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 0.4040 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 1.3350 1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 -0.3860 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4610 0.3550 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 1.1330 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 0.5160 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -0.6170 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7710 1.4820 -0.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.3820 -0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.3650 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 1.7620 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.9340 -0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 2.6660 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1200 0.9460 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 30 1 0 0 0 0 27 29 1 0 0 0 0 27 28 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 34 37 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 M END > 59-46-1 > -1.4 $$$$ CC(Nc(cccc1)c1Cl)=O Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 2.6220 -1.0620 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -1.4050 -1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6820 -1.2430 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3560 -1.6230 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.4120 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 0.9670 0.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 1.9800 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 0.4770 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -0.8750 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 -1.6700 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8380 -1.2640 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -2.3200 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -0.3080 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8910 -0.6160 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 1.0430 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 1.7900 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 1.4310 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8400 3.1290 -0.0500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3800 1.1560 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 M END > 533-17-5 > -1.4 $$$$ CCCC(O)CCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.4280 1.1090 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4830 1.3400 0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.8290 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9370 2.0230 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -0.0080 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 -0.9100 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 0.2910 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -0.3030 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -1.0110 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 0.6220 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.9000 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.2610 1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -2.1680 0.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3570 -2.0080 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.1340 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 -1.6410 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 -1.8470 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2640 0.1190 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.1830 -0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 0.5700 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 1.1640 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 0.7290 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 1.9750 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 1.6050 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 589-55-9 > -1.4 $$$$ O=C(O)CCc1ccccc1 Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 -3.7130 1.2630 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 0.2170 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 -0.8830 0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -1.6540 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 0.0160 0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 0.9010 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.8290 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -0.1790 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 -1.1630 -1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2090 0.5460 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -0.0310 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -1.1420 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9870 -2.1440 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.9790 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 -1.8450 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 0.2970 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2840 0.4280 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 1.4070 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7840 2.4040 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 1.2440 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 2.1240 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 M END > 501-52-0 > -1.41 $$$$ CC(CCCCC)=O Tingjun 3D 22 21 0 0 0 0 0 0 0 0 1 V2000 2.9440 -0.5350 0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 -1.0070 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1740 -1.2870 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8840 -0.0740 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 0.5200 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 0.0660 -1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3510 0.9480 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -0.3850 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 -0.9360 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7590 -1.2890 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -1.8220 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.4040 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -1.2170 1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -0.1640 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 0.8180 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 1.0640 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0760 1.6910 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7290 0.6100 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3160 -0.2970 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 1.4600 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2570 0.5300 -1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 1.7100 0.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 110-43-0 > -1.42 $$$$ c1(c2ncccc2)ccccn1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7400 0.0200 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -0.0050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 1.2040 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 1.2050 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 2.1860 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 0.0540 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 0.1130 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.1740 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -2.0970 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -1.2090 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 -2.1660 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 1.2180 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 2.1780 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8620 1.1700 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 2.0880 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 -0.0630 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -0.1300 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -1.2060 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -2.1930 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 -1.1920 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 366-18-7 > -1.42 $$$$ Cc(c(O)ccc1)c1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 0.1400 -2.0350 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -2.5000 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -2.3550 0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1970 -2.4270 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 -0.5330 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 0.0750 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.6460 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5280 -1.5570 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 1.4580 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7000 1.8970 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 2.2740 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 3.3540 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6870 1.7040 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5530 2.3610 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 0.3090 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2600 -0.2410 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 0.5470 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.7000 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -0.9840 -0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 526-75-0 > -1.43 $$$$ CCCCNCCCC Tingjun 3D 28 27 0 0 0 0 0 0 0 0 1 V2000 3.7820 -0.7380 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -1.2730 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 -1.4810 -0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -0.1160 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 0.1200 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2750 -0.5140 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4260 0.8050 1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.9520 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 1.6760 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 1.5520 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 0.1510 -0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 0.8420 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.4660 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0450 -0.7400 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5230 -1.4760 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 -0.0850 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3270 -0.8710 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1760 0.4230 1.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 0.8960 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 1.3370 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 1.7320 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9420 0.2760 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 1.0750 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 -0.1570 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 -0.7770 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 -0.3910 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 -1.0790 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -1.6730 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 M END > 111-92-2 > -1.44 $$$$ c1cccs1 Tingjun 2D 9 9 0 0 0 0 0 0 0 0 1 V2000 -0.5690 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 2.2680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 0.7120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5970 1.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -1.3240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -1.2310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8570 -2.2710 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -0.0030 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 3 2 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 M END > 110-02-1 > -1.45 $$$$ c1(ccnc2)c2cccc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -0.1880 0.6470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 1.3330 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 2.4170 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 0.5930 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5540 1.0870 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6310 -0.7560 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.4010 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -2.4850 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1970 -0.7650 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -2.5610 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 -0.7840 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 -1.3340 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 0.6090 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1920 1.1380 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 1.3240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 2.4100 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 M END > 119-65-3 > -1.45 $$$$ O=C(O)c1cscc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 2.3360 1.3950 -0.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.3500 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 -0.8330 0.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -1.5850 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 0.2810 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5180 1.4290 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 2.4510 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 1.1100 0.0750 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9290 -0.5710 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7690 -1.2490 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -0.8790 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2520 -1.9010 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 88-13-1 > -1.47 $$$$ ClCCC Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.2310 -0.7340 -0.1790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1190 0.5910 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.6180 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.5260 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 0.4180 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 1.3220 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 0.3460 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 -0.7900 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4770 -1.3700 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.4700 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.4580 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 M END > 540-54-5 > -1.47 $$$$ ClC(Cl)CCl Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 -0.6990 1.9990 -0.1320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 0.2920 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4430 0.2720 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 -0.5340 0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.4240 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -1.4890 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -0.3380 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 0.2230 0.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END > 79-00-5 > -1.48 $$$$ O=Cc1ccc(OC)cc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 3.9530 -0.7280 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 0.3030 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 1.2930 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 0.2870 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 -0.9240 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 -1.8660 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 -0.9290 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -1.8850 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 0.2830 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.4080 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 -0.8000 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -1.4650 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -0.5340 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 -1.3040 -1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.4890 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 2.4290 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 1.4970 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6610 2.4480 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 17 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 15 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 123-11-5 > -1.49 $$$$ S(=O)(=O)(CCCl)CCCl Tingjun 3D 17 16 0 0 0 0 0 0 0 0 1 V2000 0.0970 -0.5590 -0.8280 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 0.3970 -1.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 -1.8910 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 -0.7800 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -1.2300 -0.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 -1.5200 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 0.4670 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.1840 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 1.0250 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7520 1.5770 -0.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 0.1570 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 1.1450 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8820 -0.5000 1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5210 0.2250 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0920 0.3470 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.6740 -0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 1.6320 -0.8290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 471-03-4 > -1.5 $$$$ O=C(O)CNC(N)=N Tingjun 3D 15 14 0 0 0 0 0 0 0 0 1 V2000 3.1970 0.0630 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -0.0560 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 0.5090 1.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8430 0.2150 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 -0.8540 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 -0.5200 -1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2170 -1.9120 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 -0.6610 0.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5620 -1.5610 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 0.0580 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 1.2580 -0.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 1.7380 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8270 1.8890 -0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 -0.4120 0.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1650 0.2450 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 5 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 14 15 1 0 0 0 0 M END > 352-97-6 > -1.51 $$$$ c1(cccc2)c2[nH]cc1 Tingjun 3D 16 17 0 0 0 0 0 0 0 0 1 V2000 0.3230 -0.7220 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8950 -1.4240 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -2.5100 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 -0.7080 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0410 -1.2440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0920 0.6850 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 1.2210 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.4040 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8970 2.4900 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2970 0.6730 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 1.1010 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 2.0720 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.0300 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5280 0.1700 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -1.1130 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -2.1240 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 15 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 4 6 1 0 0 0 0 4 5 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 120-72-9 > -1.52 $$$$ OCC(C)(C)CCC Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 0.5690 2.2920 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 2.1880 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 1.1730 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 1.3680 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0990 1.1680 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8490 -0.1820 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -0.0550 -1.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.7260 -1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 0.2010 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -0.9950 -1.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0040 -1.1760 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 -0.8340 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -1.3010 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 -2.1650 -0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 -0.8120 0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 -1.7760 0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 -1.0670 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -0.0280 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4040 -0.6110 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.9210 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4540 0.1940 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4780 -0.7200 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 0.5030 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9880 0.9900 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 14 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 2370-12-9 > -1.52 $$$$ OC(c1ccccc1N)=O Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 2.5760 -1.3980 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -1.9640 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 -0.3040 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -0.2590 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1490 -1.4410 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3320 -2.3970 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -1.3980 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 -2.3110 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 -0.1830 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2800 -0.1450 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 0.9950 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 1.9390 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 0.9800 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 2.2090 0.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 2.9440 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.1280 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.6040 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 17 2 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 M END > 118-92-3 > -1.52 $$$$ OC(C=C4)C2C5(C4C(N(C)CC5)C3)c1c3ccc(OC)c1O2 Tingjun 3D 43 47 0 0 1 0 0 0 0 0 1 V2000 2.1480 2.6680 1.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 3.4730 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 2.0210 0.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6680 1.6410 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1980 3.0570 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 4.0820 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 2.6730 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 3.4030 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 1.0650 -0.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1960 1.1080 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 -0.0060 -0.8840 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3810 1.1300 -1.0520 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9770 1.1150 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 0.2960 0.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5460 1.0260 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -0.4820 -0.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2430 -0.8490 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7270 0.0480 0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0160 -1.4150 0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8980 -1.4540 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -1.6520 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 -2.4890 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1890 -2.0110 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 -1.3250 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 -2.2780 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -1.0840 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 -0.8210 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -0.2480 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5960 -1.6780 1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -0.8350 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -1.3850 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -1.9840 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -2.4440 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 -1.8390 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 -2.2540 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 -0.9940 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4430 -0.6740 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 0.0750 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 -0.3860 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 1.1150 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8880 0.0780 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0640 -0.4200 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 0.9300 -1.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 11 24 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 26 1 0 0 0 0 24 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 30 31 1 0 0 0 0 30 42 2 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 36 2 0 0 0 0 36 42 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 41 1 0 0 0 0 38 40 1 0 0 0 0 38 39 1 0 0 0 0 42 43 1 0 0 0 0 M END > 76-57-3 > -1.52 $$$$ NCc1ccccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 -2.6050 -0.4430 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3510 -0.2940 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -0.1720 -0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 0.4130 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 1.4540 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0450 0.2680 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 0.1510 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.2250 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 2.2480 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.0010 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 1.8410 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -0.2990 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -0.4730 -0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5860 -1.3760 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 -2.3900 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -1.1520 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -2.0020 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 100-46-9 > -1.53 $$$$ c1(c2ccncc2)ccncc1 Tingjun 3D 20 21 0 0 0 0 0 0 0 0 1 V2000 -0.7360 -0.0040 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7350 0.0050 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 -0.8720 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 -1.5700 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -0.8360 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -1.4980 1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5550 -0.0010 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 0.8400 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 1.5010 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 0.8800 -0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 1.5770 -1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.8760 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 1.5830 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 0.8370 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 1.5070 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 -0.0030 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8340 -0.8450 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 -1.5060 -1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4440 -0.8860 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9260 -1.5860 -1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 2 0 0 0 0 1 19 1 0 0 0 0 2 3 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 19 20 1 0 0 0 0 M END > 553-26-4 > -1.54 $$$$ Oc1cc(C)ccc1C Tingjun 3D 19 19 0 0 0 0 0 0 0 0 1 V2000 -1.7620 -1.9060 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2870 -2.7520 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 -0.8830 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5290 -1.1710 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 -2.1990 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 -0.1260 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9360 -0.4160 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 -1.2420 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5190 0.4520 -0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -0.6780 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 1.1960 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7120 2.0220 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 1.4740 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.5110 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 0.4370 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 0.7550 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 1.7710 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1430 0.6830 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3430 0.0710 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 M END > 95-87-4 > -1.54 $$$$ OCCCC(C)(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -2.8180 -0.9590 0.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2650 -0.6150 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 0.1590 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 -0.2090 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2790 0.7430 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 1.0270 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.8580 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9690 1.4810 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 0.2980 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 0.9800 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 -0.5670 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -0.1450 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5600 1.0490 -0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 1.8550 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 0.7550 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 1.4620 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0730 -0.7280 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 0.0190 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -1.5810 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -1.0770 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 -1.2360 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 -2.0290 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 -0.8280 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 -1.7120 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 13 16 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3121-79-7 > -1.55 $$$$ OC(c1ccccc1)=O Tingjun 3D 15 15 0 0 0 0 0 0 0 0 1 V2000 2.6930 -0.6860 0.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.0840 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 0.1010 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 0.0870 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 -1.1000 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5760 -2.0140 -0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -1.1020 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 -2.0170 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 0.0730 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 0.0680 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3560 1.2590 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 2.1720 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0390 1.2700 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5790 2.1960 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8410 0.7770 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 15 2 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 11 2 0 0 0 0 9 10 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > 65-85-0 > -1.55 $$$$ CN1CCCCC1C(Nc2c(C)cccc2C)=O Tingjun 3D 40 41 0 0 1 0 0 0 0 0 1 V2000 2.5820 1.8820 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3910 2.0670 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 2.6710 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 1.9990 2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.5570 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 -0.5350 1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -0.3490 2.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 -1.4590 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9440 -0.7680 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 0.0910 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 -1.6320 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2530 -1.0130 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.0980 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -1.9710 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.1150 -1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 1.0210 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7240 -0.1340 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.4120 -0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8100 1.3500 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1620 -0.6200 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 -0.3620 0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -1.1950 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1260 -0.1410 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 -1.1840 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 -2.5670 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -3.2380 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9550 -3.0090 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 -2.5250 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4110 -0.9310 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.7130 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7870 0.3190 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8150 0.5010 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8480 1.3420 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1600 2.3190 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 1.1430 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 2.3300 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 2.3750 -1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 3.2620 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8610 2.3050 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 -1.6170 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 40 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 35 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 35 36 1 0 0 0 0 36 39 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 M END > 96-88-8 > -1.55 $$$$ CSc1nc(ncnc2)c2nc1 Tingjun 3D 18 19 0 0 0 0 0 0 0 0 1 V2000 3.2250 1.3680 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 1.6490 -0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 1.4830 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 2.0350 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 -0.3570 0.2770 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3380 -0.5920 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 0.4940 0.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 0.3060 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 1.3770 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 1.1530 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 2.0220 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5440 -0.0420 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 -1.0940 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1760 -2.0640 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 -1.0080 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 -2.1050 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 -1.8720 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -2.7540 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 6 17 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 204443-30-1 > -1.55 $$$$ Clc(cc(Cl)cc1)c1O Tingjun 3D 13 13 0 0 0 0 0 0 0 0 1 V2000 -1.9340 -2.1780 0.0040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 -0.9520 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6220 -1.3150 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 -2.3620 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.3140 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 -0.7500 -0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 1.0360 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 1.8100 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 1.3940 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4040 2.4400 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 0.3980 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4030 0.8000 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9530 -0.0070 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 7 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 M END > 120-83-2 > -1.55 $$$$ CCCCCC(O)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.8710 -0.6350 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4230 -1.5320 0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -0.8400 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 0.1740 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 -0.2790 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 -1.1020 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -0.1900 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 1.0360 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.2720 1.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8530 1.8480 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.0660 -0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 2.0490 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 0.9970 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 -0.0250 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 0.1620 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.0010 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8030 -0.0820 0.3000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2870 -0.2530 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 1.1460 0.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8960 1.8290 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8180 -1.1990 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3300 -2.1760 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5260 -1.2280 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4150 -1.0350 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 543-49-7 > -1.55 $$$$ CCCCC(=O)CC(=O)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -3.4120 -0.2680 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2460 -0.9760 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 -0.6540 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 0.6850 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 -0.1080 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 -1.0670 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5810 0.1360 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 1.0000 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 1.1570 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 1.9390 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 0.7390 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 1.6610 0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 0.4800 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -0.3520 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -0.9470 -1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -0.6680 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 -0.5610 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 -1.7180 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8600 0.1930 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 1.3320 -0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2330 -0.3950 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 -1.2980 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 0.3270 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 -0.6360 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 14090-87-0 > -1.56 $$$$ Oc1c(OC)cc(CC=C)cc1 Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 3.6090 0.8870 0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 -0.0380 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2380 0.9100 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.2670 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2900 -1.4120 -0.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.4980 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 -2.9030 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6100 -3.2940 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 -2.1920 1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -0.2350 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.1460 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 0.9770 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 1.1100 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 1.6170 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2850 1.7680 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8070 -0.1670 -0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -0.5910 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5110 -0.7840 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -0.3980 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0460 -1.7030 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 2.1410 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 3.0880 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 2.1120 0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 3.0180 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 23 2 0 0 0 0 3 4 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 M END > 97-53-0 > -1.56 $$$$ CN2C(NC(N1)=C(C2=O)NC1=O)=O Tingjun 3D 19 20 0 0 0 0 0 0 0 0 1 V2000 -2.8080 -0.9520 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 -0.6620 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -0.5740 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 -2.0430 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 -0.3450 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 1.0600 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 1.6150 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 2.6240 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9440 0.8580 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 1.2550 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 2.2000 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -0.4720 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -1.1850 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -2.4100 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -0.9710 0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -1.9500 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.1080 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.0640 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.7790 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 12 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 M END > 708-79-2 > -1.56 $$$$ Cc(cc(O)cc1)c1Cl Tingjun 3D 16 16 0 0 0 0 0 0 0 0 1 V2000 1.6850 -1.6000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -1.5850 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3490 -1.5210 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.5790 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -0.4750 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.7700 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0170 -1.8050 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 0.2650 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9750 0.0040 -0.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1050 -0.9590 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.5960 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 2.3880 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1330 1.9030 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 2.9440 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 0.8750 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 1.3190 -0.0070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 11 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 M END > 59-50-7 > -1.57 $$$$ CNC(Oc1c(C2OCCO2)cccc1)=O Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -3.6620 -1.7740 -0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8610 -0.9210 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -2.3550 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -2.4050 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -1.2990 0.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8490 -1.6160 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -0.4030 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6320 -0.0020 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 1.0150 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 0.7160 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.7060 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 -1.4120 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0530 -0.8670 1.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -1.7320 0.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 -1.5970 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 -2.7660 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 -1.3460 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -0.4280 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -2.1340 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -1.0720 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.7980 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.6120 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 3.1160 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 3.9370 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 3.3860 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6220 4.4140 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 2.3350 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.5460 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1060 -0.0400 1.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 29 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 27 2 0 0 0 0 9 10 1 0 0 0 0 10 21 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > 6988-21-2 > -1.57 $$$$ CC(Nc(cc1)ccc1C=O)=O Tingjun 3D 21 21 0 0 0 0 0 0 0 0 1 V2000 3.0120 -1.1610 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -1.4050 -1.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 -1.3730 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -1.7830 0.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 0.2940 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7300 0.9410 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8640 1.9390 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3850 0.5340 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 -0.7740 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5940 -1.6070 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -1.0490 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -2.0760 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 1.5670 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 2.6010 -0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9250 1.2970 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6250 2.1200 -0.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -0.0100 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -0.2830 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1340 -1.3330 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6340 0.6260 -0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 0.9350 0.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 M END > 122-85-0 > -1.58 $$$$ O=C(c1ccc(N)cc1)OC Tingjun 3D 20 20 0 0 0 0 0 0 0 0 1 V2000 2.2820 1.5820 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 0.4820 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 0.2800 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 -0.9880 -0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -1.8820 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 -1.1200 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -2.1140 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4510 0.0100 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -0.1220 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 -0.9660 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3070 0.7160 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 1.2680 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 2.1490 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 1.4100 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 2.4020 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -0.7020 0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 -0.6040 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.1850 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 -1.6160 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 -0.0020 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 M END > 619-45-4 > -1.59 $$$$ C1(c2ccccc2)CO1 Tingjun 3D 17 18 0 0 1 0 0 0 0 0 1 V2000 -1.7510 -0.0020 0.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0420 0.1960 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.0800 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 1.0910 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0340 2.0620 0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8740 1.0320 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4480 1.9500 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 -0.2010 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 -0.2490 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 -1.3760 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2470 -2.3390 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.3140 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -2.2370 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 0.5020 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 1.0560 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2430 0.7910 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 -0.8820 -0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 M END > 96-09-3 > -1.6 $$$$ CC(Cl)CCl Tingjun 3D 11 10 0 0 1 0 0 0 0 0 1 V2000 -0.4670 1.2160 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 1.7840 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 1.2580 -1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 1.7330 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.2250 0.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2730 -0.2240 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.0440 0.0630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -1.0290 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -2.0650 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -1.0410 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3570 -0.3640 0.1830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 7 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 78-87-5 > -1.6 $$$$ O=C(CC(C)=O)CC(C)C Tingjun 3D 24 23 0 0 0 0 0 0 0 0 1 V2000 -0.8270 2.1430 -0.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 1.2770 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5260 0.4760 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0600 -0.0210 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.1560 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2000 -0.5570 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 -0.0700 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 0.2980 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6730 -0.8940 -1.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 0.7240 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 -1.7560 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9700 0.9610 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5730 1.7680 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 1.0020 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -0.4010 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 -1.1850 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.4330 -1.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 0.3610 -1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6430 -1.3910 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2530 -0.3080 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 -0.7230 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5360 0.0260 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -0.7530 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1410 -1.7000 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 10 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 3002-23-1 > -1.6 $$$$ Cc1c(N(C(C(OC)=O)C)C(COC)=O)c(C)ccc1 Tingjun 3D 41 41 0 0 1 0 0 0 0 0 1 V2000 -2.1410 0.7960 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 1.3290 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8800 1.5120 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 0.4650 2.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 -0.3890 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -0.7640 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3380 0.0180 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 -0.5240 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0940 -1.5490 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 -0.6990 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8140 -0.3210 -0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0920 -0.4480 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8240 0.2040 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 -1.4880 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9890 -0.1450 -2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 -1.1600 1.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5070 0.2390 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 0.2730 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2250 -0.2470 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 1.2670 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 1.3250 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.7500 -1.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 2.3330 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 0.8690 -1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 2.4870 -0.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 3.8150 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 4.3540 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 4.3360 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8040 3.8010 0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 2.1120 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 -1.9370 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 -2.3890 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -1.5700 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1610 -2.7600 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 -3.2000 -2.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 -2.7110 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9800 -3.6150 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -2.3340 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0540 -2.9400 -0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 -1.1830 0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 -0.9110 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 40 1 0 0 0 0 5 6 2 0 0 0 0 6 31 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 10 1 0 0 0 0 10 16 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 22 1 0 0 0 0 21 30 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 31 32 1 0 0 0 0 31 36 2 0 0 0 0 32 35 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 2 0 0 0 0 40 41 1 0 0 0 0 M END > 57837-19-1 > -1.6 $$$$ FC(F)(F)c1c(C(O)=O)cccc1 Tingjun 3D 18 18 0 0 0 0 0 0 0 0 1 V2000 2.6800 -0.1070 -0.8570 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0610 0.7520 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 1.9960 -0.4350 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 0.6040 1.2090 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 0.5630 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0380 -0.7060 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -1.9180 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 -2.8160 -0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 -2.5050 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -2.0870 0.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -0.8390 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9000 -1.8170 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 0.2940 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 0.1950 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 1.5580 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 2.4430 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2730 1.6930 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 2.6950 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 5 17 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 M END > 433-97-6 > -1.6 $$$$ OCC(C)CC(C)C Tingjun 3D 24 23 0 0 1 0 0 0 0 0 1 V2000 2.9810 -1.1580 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 -1.8140 -0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -0.7690 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7540 -0.3860 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -1.6700 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 0.2950 0.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0620 -0.1270 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0510 1.5030 0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 1.9540 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6490 2.2720 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 1.2190 0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 0.7630 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 1.5190 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2200 1.2800 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -0.3360 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 -1.0350 -1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -1.1290 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 -0.4700 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -1.8380 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -1.7110 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 0.2910 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.8390 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4700 -0.4790 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 0.9870 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 8 11 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 6305-71-1 > -1.6 $$$$ O=C(Nc1ccccc1)N(C)C Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 1.0620 1.7220 0.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 0.5100 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1360 -0.3750 0.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 -1.3090 0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 -0.0700 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -1.1070 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 -2.0960 0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -0.8850 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 -1.6970 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9900 0.3700 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0590 0.5430 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 1.4010 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 2.3790 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 1.1820 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0500 2.0050 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4400 -0.0880 0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5910 0.8040 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.6430 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 0.2510 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7510 1.1920 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.3540 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 -2.0680 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 -1.1440 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -1.8100 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 14 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 101-42-8 > -1.6 $$$$ NS(=O)(c(cc1)ccc1NC(C)=O)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 -2.6610 -1.3520 1.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8530 -2.2340 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 -1.3060 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0750 0.0010 0.2070 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 0.9500 1.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5140 0.6320 -0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.1650 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 -0.4840 -2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.4280 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -0.0270 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.5170 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4070 1.9050 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 1.7870 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 2.3540 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.1340 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5120 0.9330 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 1.6840 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 -0.2250 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 -1.5550 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 -1.8450 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 -1.5180 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 -2.3120 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3420 -0.1510 1.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.4820 -0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 4 6 1 0 0 0 0 4 5 2 0 0 0 0 4 24 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 19 22 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 M END > 121-61-9 > -1.61 $$$$ OC(C2OC(C)=O)CNC2Cc1ccc(OC)cc1 Tingjun 3D 38 39 0 0 1 0 0 0 0 0 1 V2000 -2.2460 2.1030 -1.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6760 1.7230 -2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7720 1.4470 -0.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8650 1.4640 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 0.0420 -0.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9690 -0.4090 -1.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0400 -0.8120 0.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1040 -1.4930 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1980 -1.5450 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 -2.0690 -1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0920 -2.1110 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2980 -0.5410 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 -2.0500 0.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 2.1660 0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 3.1500 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 2.2990 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.2960 1.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 1.8370 1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 0.3350 0.5250 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2130 0.8620 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 -0.9000 1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -0.9920 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -1.8240 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -0.8290 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.3150 1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 0.0030 2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -0.2080 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 0.1660 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 -0.5800 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3880 -0.5390 -0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 0.6680 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8280 0.7050 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3060 0.6720 -1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4160 1.5560 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 -1.0840 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.3810 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7860 -1.2120 -0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.6010 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 12 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 24 37 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 29 35 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 34 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 37 38 1 0 0 0 0 M END > 22862-76-6 > -1.61 $$$$ CNC(ON=C(C(C)(C)C)CSC)=O Tingjun 3D 32 31 0 0 0 0 0 0 0 0 1 V2000 -2.7380 0.9130 1.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 0.9590 2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 0.0150 1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 1.8120 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3870 0.8720 0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 1.0540 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 0.3080 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5950 -0.0720 -0.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7080 0.7850 -0.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 0.2240 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 -1.2760 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -1.5140 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -0.7760 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -2.5120 -1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -1.4440 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -1.6830 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 -1.5150 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 -2.7480 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -1.1470 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 -2.2290 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1200 -3.2680 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 -2.2190 -0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -1.9700 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4210 1.1460 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 2.0430 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7980 0.6410 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 1.6620 -0.1640 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 2.7910 -1.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 3.6470 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6760 3.1570 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 2.2710 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7040 0.0750 -1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 32 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 14 1 0 0 0 0 12 13 1 0 0 0 0 16 19 1 0 0 0 0 16 18 1 0 0 0 0 16 17 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 27 28 1 0 0 0 0 28 31 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 M END > 39196-18-4 > -1.62 $$$$ O=C(N(CC=C)CC=C)C(Cl)Cl Tingjun 3D 23 22 0 0 0 0 0 0 0 0 1 V2000 -1.0540 1.6740 -1.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0910 0.8690 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0440 0.1230 -0.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 0.2780 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.6960 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0200 0.5830 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 1.2830 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1820 1.3330 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 2.1100 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 2.1450 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 2.7920 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 -0.7980 0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 -0.8010 1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5260 -0.4440 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -2.1960 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 -2.9210 1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -2.6490 -0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 -2.0060 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -3.6980 -0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 0.6580 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4270 -0.3210 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 1.9130 1.5030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 0.7690 -0.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 20 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 22 1 0 0 0 0 M END > 37764-25-3 > -1.62 $$$$ ClCCCCl Tingjun 3D 11 10 0 0 0 0 0 0 0 0 1 V2000 2.0290 -1.1550 -0.3910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 -0.1700 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.8400 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 0.4960 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.6550 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.3120 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4950 1.3170 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0620 -0.1570 -0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 0.5180 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6270 -0.8110 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 -1.1650 0.3770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > 142-28-9 > -1.62 $$$$ CCCOCCC Tingjun 3D 21 20 0 0 0 0 0 0 0 0 1 V2000 2.8230 -0.4890 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.8720 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.3490 -0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 0.1010 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8320 0.3590 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -0.2590 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3720 1.1660 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.9690 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 1.5850 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.6450 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 0.0110 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 -0.9630 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 -1.6290 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -1.5860 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8390 -0.3780 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 -1.2020 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 0.2080 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 0.5010 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2980 -0.0590 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.8640 0.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.3740 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 M END > 111-43-3 > -1.62 $$$$ O=Cc1cc(OCO2)c2cc1 Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -3.8750 0.1020 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 -0.6840 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 -1.7740 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5640 -0.2020 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5270 -1.1350 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6970 -2.2060 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 -0.6290 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -1.3790 0.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8870 -0.3400 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5670 -0.4720 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4720 -0.4480 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 0.9940 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0120 0.7170 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6580 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2200 2.7190 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 1.1840 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1360 1.8940 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 13 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 M END > 120-57-0 > -1.63 $$$$ c1ccccc1 Tingjun 3D 12 12 0 0 0 0 0 0 0 0 1 V2000 -0.4770 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8520 -2.3290 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 -0.2410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4430 -0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8940 1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5920 1.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 2.3300 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.2400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 0.4280 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 -1.0680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 -1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 9 11 1 0 0 0 0 9 10 1 0 0 0 0 11 12 1 0 0 0 0 M END > 71-43-2 > -1.64 $$$$ C=C(Cl)Cl Tingjun 3D 6 5 0 0 0 0 0 0 0 0 1 V2000 0.0060 0.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 1.3230 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 1.3240 -0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.5590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -1.4250 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4780 -1.4360 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END > 75-35-4 > -1.64 $$$$ O=S(c1ccccc1C2=O)(N2)=O Tingjun 3D 17 18 0 0 0 0 0 0 0 0 1 V2000 -2.4250 -1.2370 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 -0.7710 0.0160 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2890 -0.5770 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 -1.5900 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.6360 -0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9980 -1.2200 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7710 -1.9870 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.1370 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4240 0.4060 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3940 1.1440 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.1910 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0640 0.7690 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 1.6680 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 2.8790 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.8990 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1550 1.3070 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 -1.3840 1.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 M END > 81-07-2 > -1.64 $$$$ CC2(CC1)CCC1C(O2)(C)C Tingjun 3D 29 30 0 0 0 0 0 0 0 0 1 V2000 -2.3880 1.4520 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 0.9420 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 2.0670 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 2.1470 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 0.4580 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -0.4810 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 0.1010 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2050 -1.0430 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 -1.4510 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -1.4040 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 -2.4820 1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -0.3680 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 -0.8990 -1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1270 0.2960 -2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0820 -1.3700 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 -2.3930 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 -1.2960 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -1.1130 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6810 -1.7570 -0.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 0.3950 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 1.2170 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.8330 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 0.7920 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3020 1.8800 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 0.2170 -1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 0.7360 1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.6170 2.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 0.1190 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 1.7880 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 12 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 26 1 0 0 0 0 20 22 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 24 1 0 0 0 0 22 23 1 0 0 0 0 26 29 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 M END > 470-82-6 > -1.64 $$$$ O=C(N1)NC(C(CCCC)(CC)C1=O)=O Tingjun 3D 31 31 0 0 0 0 0 0 0 0 1 V2000 4.4220 1.2120 0.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2590 0.8400 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 1.4400 -0.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 2.1440 -1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 -0.2570 0.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6240 -0.7490 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 -0.9980 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 -0.2780 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 0.4350 1.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3190 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4890 0.9120 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2120 1.5400 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5030 2.0520 1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 2.3060 0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5020 1.1260 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1360 2.0150 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2960 0.8100 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 0.0540 0.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 0.3570 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2490 -0.1200 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7640 -0.9000 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2440 -1.3130 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 -2.0100 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 -0.8160 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5200 -2.1360 -1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -2.7400 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1630 -2.8230 -2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -1.5020 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 0.7830 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6760 1.0850 -2.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 -2.1470 1.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 31 2 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 21 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 25 28 1 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 29 30 2 0 0 0 0 M END > 77-28-1 > -1.64 $$$$ Clc1ccc(N)cc1 Tingjun 3D 14 14 0 0 0 0 0 0 0 0 1 V2000 3.5550 0.0010 0.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -0.0010 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 -1.2090 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -2.1540 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 -1.2050 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 -2.1520 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 -0.0010 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 0.0000 0.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -0.8390 -0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 0.8490 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 1.2020 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 2.1500 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.2060 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 2.1520 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 13 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 8 9 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 M END > 106-47-8 > -1.66 $$$$ CC(COC(N)=O)(CCC)COC(N)=O Tingjun 3D 33 32 0 0 0 0 0 0 0 0 1 V2000 0.0610 0.1300 2.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 0.2650 2.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 -0.7770 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 0.9670 2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 0.0380 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 -1.3170 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5850 -1.4160 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0460 -2.1520 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -1.5060 0.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 -1.9450 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -1.2600 -1.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 -0.4250 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -1.3620 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6510 -2.8200 0.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.2060 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8310 1.0760 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.1200 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 2.6430 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 3.2740 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 2.7190 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 3.2430 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0900 3.2190 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8110 4.2890 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 2.7160 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 0.0760 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 0.1210 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 0.9760 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3010 -1.0250 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 -2.1090 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 -2.2420 -1.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 -1.6530 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6180 -3.1090 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 -2.9620 0.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 15 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 24 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 M END > 57-53-4 > -1.67 $$$$ CC(OC1CCCCC1)=O Tingjun 3D 24 24 0 0 0 0 0 0 0 0 1 V2000 3.0570 -0.5540 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -0.6570 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 -1.5410 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 -0.1800 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.4290 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0840 0.6890 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2230 -0.0710 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -0.4210 -1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8800 0.8630 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.7810 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3980 0.3830 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 1.2460 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 2.3350 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 0.9760 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5870 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 1.0750 1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5980 0.7470 1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.9070 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 -1.3030 2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 -1.4190 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 -1.2690 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4440 -1.8110 0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -1.9730 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 0.9950 1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 5 24 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 21 23 1 0 0 0 0 21 22 1 0 0 0 0 M END > 622-45-7 > -1.67 $$$$ O=N(=O)c1cc(C(O)=O)ccc1 Tingjun 3D 17 17 0 0 0 0 0 0 0 0 1 V2000 3.1770 1.1130 -1.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6840 0.7730 -0.0020 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2120 0.9410 1.1080 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4020 0.0820 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 0.8100 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2240 1.8970 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 0.1130 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3310 0.7890 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 2.1220 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 2.4830 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 0.2720 -0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0160 -1.2890 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -1.8450 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 -1.9950 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 -3.0820 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -1.3130 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 -1.8720 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 4 1 0 0 0 0 2 3 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 12 14 2 0 0 0 0 12 13 1 0 0 0 0 14 16 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 M CHG 1 2 1 M CHG 1 3 -1 M END > 121-92-6 > -1.68 $$$$ BrCCBr Tingjun 3D 8 7 0 0 0 0 0 0 0 0 1 V2000 1.8370 -1.2660 -0.1420 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 0.1580 0.414