Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files Community
1
index
int64
0
3.9M
SMILES
stringlengths
1
144
sdf
stringlengths
141
4.31k
cid
int64
0
75.3M
dipole x
float64
-26.56
36.9
dipole y
float64
-30.02
34.3
dipole z
float64
-38.84
24.5
homo
float64
-137.32
16.7
lumo
float64
-57.29
38.7
Y
float64
0.31
116
scf energy
float64
-369,036.7
-31.99
5,406
CCOC(=O)/C=C/c1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 5.6207 -1.5448 1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -0.8240 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.4967 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 1.4896 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 1.3210 0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 2.7747 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6199 3.8941 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1801 5.2454 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1331 6.2800 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 7.5858 1.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 7.8840 2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 6.8673 2.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 5.5643 1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 8 9 2 0 8 13 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 12 2 0 M END
7,649
-1.510646
1.035989
0.651993
-6.351137
-1.708875
4.642262
-15,696.889106
5,407
CCCC(=O)OCc1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.3930 -2.8494 7.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -2.0922 6.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9711 -2.7049 5.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -1.9749 4.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7365 -1.0459 5.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3864 -2.5027 3.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4929 -1.9197 2.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7967 -2.6220 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 -2.1703 3.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8405 -2.8313 4.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2078 -3.9511 3.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3715 -4.4085 2.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1736 -3.7457 2.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 4 1 0 7 8 1 0 7 6 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 M END
7,650
-0.184086
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6.462704
-15,730.090838
5,408
CC(C)CC(=O)OCc1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 0.1965 2.1737 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6299 1.7031 3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 1.7988 4.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8387 0.2757 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 -0.1712 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2503 0.5712 2.6147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3747 -1.5204 2.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7127 -2.0917 2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 -2.2989 1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9136 -3.5105 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -3.7070 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9990 -2.6896 -1.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2570 -1.4776 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8450 -1.2825 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 9 1 0 M END
7,651
-0.686433
-1.181902
-0.470304
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6.457262
-16,799.878477
5,409
O=C(/C=C/c1ccccc1)OCc1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.1864 1.3230 -2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.5176 -1.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 0.0169 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 0.3129 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 1.1220 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 1.6231 -2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -0.2383 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2521 -1.5083 0.5359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4916 -1.4576 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1081 -0.4250 -0.2122 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9733 -2.8190 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 -2.9997 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -4.2635 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2183 -5.5188 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -6.6893 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1596 -6.6360 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7821 -5.4009 -2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1235 -4.2283 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 2 0 13 14 2 0 13 12 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 M END
7,652
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-1.730644
4.628657
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5,410
O=C(CCC(=O)OCc1ccccc1)OCc1ccccc1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 3.4802 1.6976 -3.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 0.3667 -3.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.6517 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.3497 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 0.9872 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 2.0072 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 -1.4463 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 -1.7242 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 -2.6879 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7407 -3.2987 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0400 -2.9619 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2901 -3.5551 0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2244 -2.5514 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4233 -2.7093 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 -1.4725 -0.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3504 -0.4368 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4994 -0.6757 -2.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5625 -0.1449 -3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6940 -0.3576 -5.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7657 -1.1050 -5.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7038 -1.6388 -4.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5728 -1.4254 -3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 7 8 1 0 9 8 1 0 9 11 1 0 10 9 2 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 17 16 1 0 18 17 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END
7,653
-1.939147
1.806366
0.487011
-6.66951
-0.394565
6.274945
-27,148.24863
5,414
c1ccc(COCc2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.2640 -0.7350 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -1.6885 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0803 -1.2917 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 0.0663 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 1.0170 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 0.6206 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 0.5061 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -0.4007 -0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 -0.0905 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 -1.0447 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 -1.5972 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4225 -2.4412 2.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6955 -2.7365 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1097 -2.1879 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2533 -1.3513 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 10 1 0 15 14 2 0 M END
7,657
0.29775
0.835066
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0.013606
6.459983
-16,792.986221
5,416
O=C(/C=C/c1ccccc1)OCCc1ccccc1
RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 1.1526 -0.9460 -4.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.8421 -3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 -1.4419 -2.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 -2.1528 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8098 -2.2508 -3.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 -1.6535 -4.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5787 -2.7729 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -1.8132 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -1.3542 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6809 -2.1575 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6945 -3.2166 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8183 -1.5601 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0040 -2.1958 -1.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2325 -1.7607 -1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 -2.5901 -1.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5631 -2.2273 -2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6497 -1.0233 -3.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5317 -0.1860 -3.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3377 -0.5488 -2.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 11 2 0 12 10 1 0 13 12 2 0 14 15 2 0 14 13 1 0 16 15 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 14 1 0 M END
7,659
1.03163
1.336672
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4.615051
-21,984.055165
5,418
CCC(=O)OC/C=C/c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.6990 -5.8175 1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 -4.3773 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -3.5592 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -3.9817 2.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8037 -2.2737 1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4918 -1.3907 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9734 -1.4186 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8341 -1.9071 3.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2993 -1.9722 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0129 -2.6512 3.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4025 -2.7521 3.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1116 -2.1701 2.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4181 -1.4855 1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0310 -1.3854 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 5 3 1 0 5 6 1 0 7 6 1 0 7 8 2 0 9 8 1 0 9 10 2 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 M END
7,661
0.44503
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5.072202
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5,419
CC(C)C(=O)OCCCc1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 5.3963 1.9609 -1.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 1.1738 -2.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 1.8963 -4.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -0.2216 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -0.5982 -4.1182 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 -0.9986 -2.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3924 -2.3423 -2.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8634 -2.3793 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4402 -3.8119 -1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8116 -4.7289 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9101 -5.7330 -1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3189 -6.5640 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -6.4037 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 -5.4093 1.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1107 -4.5824 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 4 6 1 0 5 4 2 0 7 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 15 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 0 M END
7,662
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6.498079
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5,422
CCCCNc1ccc(O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.8930 -1.7626 2.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 -1.5894 2.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -1.3727 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6421 -1.1997 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 -2.4094 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7134 -2.5027 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -1.3795 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7332 -1.5190 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3147 -2.7782 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5919 -3.9078 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3165 -3.7682 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5741 -2.9766 -1.9986 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 0 M END
7,665
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5,423
BrCCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5449 -0.0049 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 1.2112 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 1.2281 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2548 0.0333 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -1.1809 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 -1.2021 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7676 0.0530 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 0.0550 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 0.0811 1.0303 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 M END
7,666
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5,425
CCCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3873 0.8806 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 0.8814 -2.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 1.0634 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 1.0647 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 2.2579 -1.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1754 2.2576 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 1.0576 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1831 -0.1386 -1.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7894 -0.1319 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END
7,668
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6.541617
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5,426
CNCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.7820 1.8450 2.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 1.6217 2.4179 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6112 1.1261 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 0.8922 1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -0.2257 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9885 -0.4279 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 0.4856 0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3846 1.6006 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 1.8033 1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 M END
7,669
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6.089908
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5,427
CCNc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2665 1.4702 1.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 1.9704 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 1.0752 1.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 1.2628 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 2.4839 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9724 2.6398 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8231 1.5957 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2622 0.3780 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8829 0.2106 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 M END
7,670
-1.688548
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0.323815
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5,430
S=C=Nc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.5539 0.0660 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.1709 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5725 1.0099 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -0.2765 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3533 -1.3904 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -1.2111 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -0.4491 -0.5936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5969 -0.6007 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1280 -0.8042 -1.2890 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 2 0 9 8 2 0 M END
7,673
-3.816011
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5,431
CCOc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.5123 1.6033 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8319 2.3413 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 1.4083 -0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 1.8366 -0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5651 3.1448 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9262 3.4654 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 2.5033 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4963 1.1985 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1478 0.8637 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 M END
7,674
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OCCc1ccccn1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.8898 -1.2739 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6007 -0.0754 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.1148 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4598 1.1652 -0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1521 0.0100 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5009 -1.2308 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 0.1202 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 1.2580 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 2.5380 -0.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 8 9 1 0 8 7 1 0 M END
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RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9263 1.4582 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 1.3491 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 0.1171 0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0678 -1.0561 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0271 -0.9438 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 0.2822 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 0.0188 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 0.8539 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 0.5028 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 3 7 1 0 5 6 1 0 5 4 1 0 8 7 1 0 9 8 1 0 M END
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.7818 0.0129 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0898 1.1960 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 1.1963 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 0.0127 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 -1.1715 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.1714 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5405 0.0010 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 -0.2197 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 -1.2478 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 1.3142 2.2177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END
7,679
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.3347 -0.0820 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -0.0723 -0.5522 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 0.2641 -1.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 0.8013 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 0.5953 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5279 -0.6984 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9083 -0.8916 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 0.2067 0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 1.4979 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 1.6878 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 10 2 0 5 6 1 0 5 4 1 0 6 7 2 0 7 8 1 0 9 8 2 0 10 9 1 0 M END
7,681
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5,440
CC(=O)Nc1ccc(C)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8428 -0.3444 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -0.0758 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7936 1.2244 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1394 1.4921 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 0.4291 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5845 -0.8806 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 -1.1238 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4326 0.5982 -0.7835 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 1.7597 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 2.8759 -1.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6321 1.5559 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 10 9 2 0 11 9 1 0 M END
7,684
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Cc1ccc(OC(=O)C(C)C)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0779 0.5004 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 0.2677 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 1.3008 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 1.1117 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -0.1425 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -1.1897 -0.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9610 -0.9794 -0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -0.4054 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4155 -0.0326 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0698 0.5254 1.9076 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8429 -0.4076 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3474 0.5266 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7495 -0.3703 1.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 5 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 13 1 0 12 11 1 0 M END
7,685
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5,443
CC(C)c1ccc([C@@H](C)CC=O)cc1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.6151 -0.3048 -1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5743 0.1385 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3188 -0.7520 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 0.1930 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 1.4054 1.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7990 1.4703 3.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2769 0.3196 3.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1897 -0.8934 3.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -0.9567 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 0.3757 5.1863 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1683 1.2345 5.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8909 0.8760 6.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6763 -0.0137 6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -0.5660 7.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 10 1 0 8 7 2 0 9 8 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 2 0 M END
7,687
1.171289
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CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1
RDKit 3D 27 27 0 0 0 0 0 0 0 0999 V2000 5.4086 5.4732 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 4.1692 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 3.0081 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.7005 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3401 1.0440 -2.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9933 -0.3440 -2.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5245 -0.3446 -2.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1487 -1.7356 -2.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6813 -1.7221 -2.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3577 -3.0894 -2.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0702 -4.1128 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8755 -5.4104 -1.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5943 -6.4382 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4401 -7.7134 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2411 -8.7390 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8546 -9.3979 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6880 -10.4318 1.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5513 -11.6762 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 -12.1532 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0857 -12.2099 2.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8711 -13.3758 2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2666 -14.1961 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0417 -15.3286 1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4335 -15.6615 2.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0423 -14.8440 4.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2699 -13.7152 3.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1930 -16.7639 3.2869 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 10 9 1 0 10 11 1 0 12 11 1 0 12 13 1 0 14 13 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 0 18 20 1 0 19 18 2 0 20 21 1 0 21 26 2 0 22 23 2 0 22 21 1 0 23 24 1 0 24 27 1 0 24 25 2 0 26 25 1 0 M END
7,689
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5,447
CC(=O)Nc1ccc([N+](=O)[O-])cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 1.9580 -0.1814 -1.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -0.2322 -1.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 -0.7525 -2.4732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8394 0.3754 -0.5096 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 0.5240 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 0.0380 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5210 0.2273 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5986 0.8950 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 1.3835 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2233 1.1957 1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 1.0887 1.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8960 0.6480 1.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9327 1.6824 2.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 2 0 6 7 2 0 6 5 1 0 7 8 1 0 8 9 2 0 8 11 1 0 10 9 1 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
7,691
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5,448
O=C=Nc1ccc(Cl)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.4811 1.3849 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 1.2907 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 0.0409 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7534 -1.1150 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -1.0188 -0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 0.2322 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 0.3233 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 0.4702 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7520 0.6032 -1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -0.0796 0.0930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 2 0 M END
7,693
0.816417
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5,449
CCCCc1ccc(N)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.3838 -2.4293 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8502 -2.8712 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -1.7869 1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -2.1974 1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -3.3242 2.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7798 -3.1012 3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 -4.1260 4.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3297 -5.4304 4.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 -5.6645 3.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9020 -4.6273 2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5969 -6.4784 5.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 8 11 1 0 9 8 1 0 10 5 1 0 10 9 2 0 M END
7,694
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5,450
COc1ccc(COC(C)=O)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 7.3868 0.3320 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 0.3860 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9640 1.3547 -1.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6126 -0.8013 -0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 -0.9083 -1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9793 -1.3756 -2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 -0.4618 -3.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7893 -0.8898 -4.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8700 -2.2605 -5.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 -3.1888 -4.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0666 -2.7456 -2.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2844 -2.7916 -6.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 -1.9020 -7.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 6 1 0 12 9 1 0 13 12 1 0 M END
7,695
0.484412
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CCOCCOC(=O)/C=C/c1ccc(OC)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 4.6773 8.7708 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8604 8.2969 -0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 6.8803 -0.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0938 6.3324 -1.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 4.8217 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3803 4.4053 -0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5166 4.3052 -1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5648 4.5442 -2.7234 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6439 3.8720 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8691 3.7115 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0953 3.2946 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2808 3.1960 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4875 2.8030 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5273 2.4945 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3512 2.5865 1.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1629 2.9781 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6399 2.0998 1.3191 O 0 0 0 0 0 0 0 0 0 0 0 0 15.8615 1.9873 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 6 1 0 7 9 1 0 8 7 2 0 10 9 2 0 10 11 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 17 1 0 14 15 2 0 16 15 1 0 18 17 1 0 M END
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CCCCCCCCCc1ccc(OCCO)cc1
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4271 4.8172 -1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 4.4082 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 3.8474 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 3.3527 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 4.4509 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5101 3.9271 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 5.0164 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0082 4.4895 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0515 5.5897 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 5.1646 -0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9242 3.8448 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2729 3.4997 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2552 4.4747 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8698 5.8001 -0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5126 6.1239 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5552 4.0421 -0.2496 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6081 4.9729 -0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8971 4.1671 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9176 3.1623 -1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 8 1 0 7 6 1 0 9 10 1 0 9 8 1 0 10 11 2 0 11 12 1 0 13 16 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 17 18 1 0 17 16 1 0 19 18 1 0 M END
7,700
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5.804188
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CCCc1ccc(OC)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8475 -1.3801 1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3753 -1.4079 1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -1.3116 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 -1.3377 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1473 -0.1576 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5348 -0.1756 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2153 -1.3905 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4847 -2.5787 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -2.5370 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5794 -1.3048 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3182 -2.5032 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 7 1 0 11 10 1 0 M END
7,702
0.259787
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CCCC[C@H]1CCC(=O)O1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.9010 -0.0460 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -0.0023 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.9450 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4411 0.9881 1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9464 1.9263 2.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4762 1.9856 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 3.4232 3.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 4.1825 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 5.3696 2.2661 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 3.2890 2.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 0 9 8 2 0 10 5 1 0 10 8 1 0 M END
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0488 -0.2660 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -0.0819 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 1.2783 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 1.4641 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 2.8126 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 3.9151 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 5.1689 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7088 5.3424 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 4.2528 -2.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 3.0015 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 M END
7,705
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.5129 0.0021 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 1.2165 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5655 1.2304 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 0.0362 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -1.1755 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 -1.1953 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.0549 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4568 0.0635 1.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 0.0891 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 0.1101 0.1785 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 7 8 1 0 9 8 1 0 10 9 2 0 M END
7,707
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5,463
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RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -2.1842 0.5551 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2044 1.4949 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1452 1.1455 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5291 -0.1501 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -1.0860 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8103 -0.7373 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9853 -0.5371 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -1.0353 1.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 -0.1320 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.0531 1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 7 8 1 0 8 9 1 0 10 9 2 0 M END
7,708
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5,464
CCCCC[C@H]1CCC(=O)O1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 0.9416 0.1143 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.0182 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 0.7638 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 0.6701 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 1.4175 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 1.3421 2.5969 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3685 2.0927 3.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6142 1.2536 4.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2224 -0.1414 3.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7464 -1.1944 3.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1331 -0.0421 2.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 11 1 0 6 7 1 0 7 8 1 0 9 10 2 0 9 8 1 0 11 9 1 0 M END
7,710
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O=COCCc1ccccc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -2.1986 -0.4123 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5586 0.8092 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1651 0.8756 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 -0.2750 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0427 -1.4946 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4362 -1.5653 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 -0.1906 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 0.1397 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 0.1436 1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 1.2821 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 2.2972 0.3668 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 7 1 0 4 5 2 0 5 6 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 10 2 0 M END
7,711
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5,467
c1ccc(OCCOc2ccccc2)cc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 3.6123 3.2069 -4.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 1.9892 -4.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 0.8875 -3.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 1.0144 -2.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9451 2.2373 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 3.3229 -3.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 0.0069 -1.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0481 -1.2601 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 -2.1553 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -3.4197 -0.7457 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -4.4256 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 -5.6449 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 -6.7282 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1166 -6.6137 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7828 -5.3998 1.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4643 -4.3003 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 7 1 0 6 5 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 M END
7,713
0.004224
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5,468
CCCCCCC[C@H]1CCC(=O)O1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 5.4681 -1.0999 -2.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 -1.2907 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 -1.3096 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -1.4976 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3615 -1.4359 2.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2830 -2.6008 3.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8051 -2.5622 4.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -2.8851 5.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3919 -3.0412 7.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2429 -2.5958 7.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 -1.6289 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -0.8203 7.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8231 -1.8095 5.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 8 7 1 6 8 13 1 0 8 9 1 0 9 10 1 0 11 12 2 0 11 10 1 0 13 11 1 0 M END
7,714
2.97906
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0.378238
7.526669
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5,469
OCCOCCOc1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8554 2.3862 2.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 2.2960 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 1.3584 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.4926 0.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4152 0.5779 1.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 1.5244 2.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 -0.3973 -0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4026 -1.3334 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -0.7164 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 -1.7354 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0882 -1.3200 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9439 -2.5601 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6588 -3.5503 -0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 8 1 0 7 4 1 0 9 8 1 0 9 10 1 0 11 10 1 0 11 12 1 0 13 12 1 0 M END
7,715
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5.937524
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5,470
CCCCCCCCCCc1ccccc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 9.0101 2.3664 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9731 1.4324 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6716 0.2009 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5660 -0.7179 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8532 -1.3748 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0970 -2.2787 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0440 -3.5085 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2623 -4.4290 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2032 -5.6652 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4194 -6.6091 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7269 -6.0076 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6924 -5.5510 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8876 -4.9819 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1393 -4.8605 1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1875 -5.3134 2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9959 -5.8807 1.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 16 15 1 0 M END
7,716
-0.247868
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0.09524
6.495358
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5,475
Cc1ccc(CCl)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8434 -0.0373 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.0314 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 1.1696 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 1.1739 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1643 -0.0266 -0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -1.2300 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -1.2306 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -0.0242 -0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5398 0.0361 1.1586 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 8 9 1 0 M END
7,722
-2.128701
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5.915755
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5,476
ClCc1ccc(Cl)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.6975 1.1820 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 1.2468 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 0.0604 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -1.1806 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -1.2263 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 -0.0505 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 -0.1105 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6133 -0.1541 1.5493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1817 0.1304 0.0478 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 7 8 1 0 M END
7,723
-0.396918
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5.790583
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5,478
Cc1ccc(C=O)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8839 0.0498 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 0.0684 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 1.2784 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 1.2897 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 0.0873 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 -1.1300 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 -1.1345 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 0.1048 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 -0.8851 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 M END
7,725
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1.596554
0.305941
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5.240913
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5,479
O=Cc1ccc(Cl)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7345 1.1895 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6524 1.2590 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 0.0714 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 -1.1767 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 -1.2302 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3839 -0.0542 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -0.1255 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 0.8407 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 0.1538 0.0576 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 9 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 M END
7,726
1.161313
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0.088293
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5.162
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5,480
CC[C@H]1CC[C@H](C)NC1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 0.6254 -0.0584 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1443 -0.1959 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 0.9855 0.4966 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4589 0.6707 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1584 0.6554 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 1.9510 -1.5642 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4602 2.3009 -1.6242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7870 2.2911 -0.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 3.1444 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 6 3 4 1 0 5 4 1 0 6 9 1 1 6 5 1 0 7 6 1 0 7 8 1 0 8 3 1 0 M END
7,727
0.017762
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0.287994
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1.828605
7.461362
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5,481
CCc1ccc(C)nc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.2724 0.5239 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 0.0658 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 -1.3539 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8949 -1.6332 -1.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -2.8618 -1.7514 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -3.9131 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 -3.7455 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 -2.4616 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 -5.2874 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 9 6 1 0 M END
7,728
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5,482
O=Nc1ccc(O)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7401 1.1822 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 1.2650 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 0.0876 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -1.1712 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5907 -1.2450 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -0.0758 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7789 -0.2643 -0.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 0.7676 -0.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7689 0.1130 -0.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 9 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 2 0 M END
7,729
4.390977
1.173442
0.060175
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3.308904
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5,483
COc1ccc(Br)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.5283 -0.9694 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 0.1910 0.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 0.0410 1.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 1.2234 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3537 1.1860 2.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 -0.0414 3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 -1.2210 3.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2460 -1.1831 1.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8234 -0.0962 5.0581 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 8 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 8 7 2 0 M END
7,730
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5.649084
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5,484
COc1ccc(C)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.7671 0.0216 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 0.0080 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.2072 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 1.2096 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0513 -0.0024 -0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3504 -1.2074 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -1.1865 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3978 0.1056 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1479 -1.0878 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 M END
7,731
0.209815
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0.149663
5.80691
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5,485
COc1ccc(N)cc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 2.3594 -0.7939 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8228 -0.0425 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -0.7290 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 0.0538 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 -0.5396 -3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -1.9370 -3.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -2.7102 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 -2.1189 -1.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5314 -2.5372 -4.7113 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 M END
7,732
-1.162145
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0.187759
5.132067
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5,488
OC[C@H]1CC[C@@H](CO)CC1
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 0.6640 1.2712 -0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 1.2352 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5194 -0.0306 -0.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7972 -1.2909 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 -1.2683 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 0.0043 0.3384 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6484 -0.0270 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3594 1.1090 2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0136 -0.0491 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 -1.1813 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 9 1 1 3 4 1 0 3 2 1 0 5 4 1 0 5 6 1 0 6 7 1 1 7 8 1 0 10 9 1 0 M END
7,735
1.402392
0.096857
-2.108752
-7.045028
1.831326
8.876354
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5,489
O=Nc1ccc(NO)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7388 1.2438 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 1.2747 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 0.0908 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7278 -1.1462 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.1879 -0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3986 0.0083 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7909 -0.0943 0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4865 1.0886 -0.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 0.2392 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -0.8087 -0.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 7 1 0 9 3 1 0 10 9 2 0 M END
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5,490
COc1ccc(CO)cc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.3106 -0.9141 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 -0.2512 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1227 -1.0123 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5712 -0.3017 -2.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -0.9821 -3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9162 -2.3852 -3.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 -3.0770 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 -2.4091 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 -3.1136 -5.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 -2.4958 -6.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 1 0 M END
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5,493
NCCc1ccn[nH]1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.4026 -0.6291 0.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 0.4553 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3355 0.0245 -1.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -1.2628 -1.7729 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -1.6588 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 1.8581 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6366 2.4162 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 2.5420 -1.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 2 1 2 0 3 2 1 0 4 3 1 0 4 5 2 0 5 1 1 0 7 6 1 0 8 7 1 0 M END
7,741
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4.347421
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7.017816
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5,495
C[C@H](N)CC1CCCC1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 1.0454 0.3472 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 0.1022 0.1794 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9401 -1.3627 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 -1.8863 1.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -3.3428 2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 -3.5146 3.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2415 -2.1156 4.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2712 -1.1341 3.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.5648 -1.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 1 0 8 7 1 0 9 2 1 0 M END
7,743
0.318064
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5,496
CCCCCCCCCCCCCCCCC[C]1[N]CCN1
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 3.5965 -8.2120 3.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 -6.7480 4.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2172 -6.5244 5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5123 -5.0576 6.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -4.7759 7.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9085 -5.4740 8.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3201 -4.9125 8.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9809 -5.2963 6.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4492 -4.8578 6.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1210 -5.2182 5.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5925 -4.7907 5.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2540 -5.1508 3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7078 -4.6735 3.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7101 -5.3451 4.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1594 -4.9025 4.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1623 -5.5622 5.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6129 -5.1030 5.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5983 -5.7299 6.1338 C 0 0 0 0 0 3 0 0 0 0 0 0 20.1920 -5.0944 7.0779 N 0 0 0 0 0 2 0 0 0 0 0 0 21.0002 -6.0898 7.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0213 -7.3574 6.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8438 -7.1081 6.0636 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 13 14 1 0 15 14 1 0 15 16 1 0 17 16 1 0 18 17 1 0 18 19 1 0 19 20 1 0 21 20 1 0 22 18 1 0 22 21 1 0 M RAD 2 18 2 19 2 M END
7,744
0.076829
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0.968725
6.732097
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5,497
CCC[C@@H](C)CO
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.6945 2.5114 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 1.6390 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0585 1.7853 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 0.8726 1.2104 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9738 1.1690 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2629 0.9716 2.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3866 0.1050 2.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 4 5 1 6 7 6 1 0 M END
7,745
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1.989152
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5,498
C#C[C@@H](O)CCC
RDKit 3D 7 6 0 0 1 0 0 0 0 0999 V2000 1.0238 0.1479 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5508 0.0407 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0816 -1.1946 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6142 -1.3512 -0.7519 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1137 -1.5261 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5077 -1.7180 1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0524 -2.4154 -1.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 6 3 0 4 7 1 6 M END
7,746
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1.155099
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8.049128
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5,499
COC(=O)CC#N
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.6276 1.8453 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 0.7703 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 0.1392 0.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 0.4078 1.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 -0.9672 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -1.7090 2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -2.3186 3.1699 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 6 1 0 6 7 3 0 M END
7,747
0.529483
2.410577
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7.777014
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5,500
CCOC(=O)CBr
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 4.6890 1.5319 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6474 0.4459 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -0.5572 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -1.5586 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3317 -1.6820 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4618 -2.4889 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7319 -3.9712 0.7423 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 7 6 1 0 M END
7,748
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0.639981
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7.347074
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5,501
CCOC(=O)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.8739 0.3714 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 0.2432 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8345 -0.3595 -0.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 -0.6906 -1.7906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -0.4838 -0.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -1.0378 -2.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 0.0381 -3.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 M END
7,749
1.434565
0.360516
0.71424
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0.468036
7.749802
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5,502
C=COC(=O)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1640 -0.5401 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6403 -0.5461 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 0.7075 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 1.6364 0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 0.6501 0.6945 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 1.7190 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2373 1.7066 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 M END
7,750
0.746297
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6.522569
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5,505
CC[C@@H](C)C[C@@H](C)N
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 0.8862 -0.1995 -0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 -0.3633 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8898 0.9575 0.6810 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0442 1.7803 1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2929 0.6571 1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 1.8742 1.5286 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5338 1.4326 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 2.6794 0.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 1 5 6 1 0 6 7 1 6 8 6 1 0 M END
7,753
1.345987
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2.029969
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5,506
CC[C@@H](C)CC(C)=O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 2.4665 1.6114 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6951 0.4656 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -0.8987 -1.0611 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4550 -2.0171 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 -0.8868 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -2.0729 -1.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5290 -2.8084 -0.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6793 -2.2790 -2.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 6 5 6 1 0 5 3 1 0 6 7 2 0 8 6 1 0 M END
7,754
0.134166
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5,509
COC(=O)CC(C)=O
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.9484 -2.4226 0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.1222 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 -1.0693 -1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 0.1774 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 0.4198 0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -0.3695 1.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8246 1.6371 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 1.9632 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 7 8 1 0 7 5 1 0 M END
7,757
0.689175
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1.858929
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5,510
CC[C@@H](C)OC(C)=O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 0.6374 0.0035 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -0.0403 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 1.3418 0.3709 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3284 2.0739 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 1.1842 0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 1.1474 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4923 1.2361 -1.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 0.9839 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 1 1 6 8 1 0 6 5 1 0 7 6 2 0 M END
7,758
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CC(C)C[C@@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)CC(C)C
RDKit 3D 20 19 0 0 1 0 0 0 0 0999 V2000 5.3778 3.8223 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 2.2854 1.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 1.7521 1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6068 1.6753 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 2.0528 -0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1784 1.5784 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9596 1.4070 -2.1281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 2.0630 -3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8358 3.1444 -3.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5306 1.2784 -4.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0503 1.7424 -5.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2032 0.9638 -6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7506 -0.1188 -6.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 1.6328 -7.8634 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7343 1.0138 -9.1853 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5933 0.0113 -9.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7757 2.1693 -10.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 3.0908 -10.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9532 4.5410 -10.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 2.6261 -11.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 0 5 4 1 0 5 6 1 1 7 5 1 0 8 9 2 0 8 7 1 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 12 1 0 15 14 1 0 15 16 1 6 17 15 1 0 18 17 1 0 19 18 1 0 20 18 1 0 M END
7,760
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CCOC(=O)CC(=O)OCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.1869 -0.5560 -2.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4664 -1.7912 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -2.4293 -2.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -1.9604 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 -1.0532 -0.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 -2.7664 -1.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 -2.0811 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1277 -2.4667 -0.7701 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5212 -0.9913 -2.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7070 -0.1980 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9036 -0.7258 -2.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 4 1 0 7 8 2 0 9 10 1 0 9 7 1 0 11 10 1 0 M END
7,761
-1.439791
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0.163268
7.572928
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5,514
CCCC(=O)OCC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.4196 0.3286 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8152 0.0537 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6857 -0.7596 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 -1.0499 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -0.7224 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8063 -1.7399 1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1544 -2.0912 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1307 -0.9611 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 7 8 1 0 7 6 1 0 M END
7,762
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5,518
CN(CCO)CCO
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 1.1228 0.3870 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -0.8096 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 -1.7361 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -2.5414 1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -1.6708 1.4874 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -1.4623 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -0.8171 -2.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6498 -1.5163 -3.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 2 1 0 7 6 1 0 8 7 1 0 M END
7,767
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1.844932
8.03008
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5,524
CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
RDKit 3D 28 27 0 0 0 0 0 0 0 0999 V2000 12.5908 13.5655 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0634 13.4704 -2.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5381 12.0353 -2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0081 11.9386 -2.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4528 10.5029 -2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7357 9.7007 -4.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0659 10.2675 -5.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2565 9.4079 -6.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7030 9.3612 -7.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8780 8.6368 -8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5853 7.1207 -8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8075 6.4836 -9.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0844 6.5451 -10.6459 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0295 5.8425 -9.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3501 5.2778 -10.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8828 6.2399 -11.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0276 7.3940 -11.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2058 5.5936 -13.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2818 6.1342 -14.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8368 5.6238 -14.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9029 6.1842 -15.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5457 7.6770 -15.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6436 8.0320 -13.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 7.5323 -14.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2704 7.9492 -12.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5365 7.2112 -11.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5730 7.5858 -10.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 9.0227 -9.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 1 0 12 14 1 0 12 11 1 0 13 12 2 0 15 14 1 0 16 17 2 0 16 15 1 0 18 16 1 0 19 20 1 0 19 18 1 0 21 22 1 0 21 20 1 0 22 23 1 0 24 23 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END
7,773
0.567725
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7.325305
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RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.0849 0.0576 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -0.0267 0.3158 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 0.8199 1.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 2.3205 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 3.1719 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 4.6002 2.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 -1.4226 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -1.6465 0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6533 -3.1294 0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0941 -3.2861 1.1033 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END
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RDKit 3D 13 12 0 0 1 0 0 0 0 0999 V2000 3.0362 0.4961 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 0.0622 0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5664 -0.7273 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -1.3506 2.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 -2.1663 3.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 -3.4820 3.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0613 -4.4443 3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 -4.1195 4.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8822 1.2492 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 2.3398 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 3.3599 2.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 4.3649 1.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 4.5108 0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 9 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 8 1 0 7 6 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 2 0 M END
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RDKit 3D 15 14 0 0 1 0 0 0 0 0999 V2000 4.3853 -0.3572 2.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9065 -0.4883 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7572 0.7918 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 1.8326 0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2058 0.6177 -1.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 1.7623 -2.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3722 2.6339 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4652 3.7481 -3.1401 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3106 4.7567 -3.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 4.4355 -3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1735 5.4002 -4.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5980 5.9820 -4.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 6.9596 -5.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1378 8.2604 -4.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 6.3944 -6.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 7 1 0 6 5 1 0 8 10 1 0 8 9 1 1 8 7 1 0 11 12 1 0 11 10 1 0 13 14 2 0 13 12 1 0 15 13 1 0 M END
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CCC(=O)OC/C=C(\C)CCC=C(C)C
RDKit 3D 15 14 0 0 0 0 0 0 0 0999 V2000 2.8189 4.1341 1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1692 2.9599 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9012 3.3871 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 4.5179 -0.8262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 2.3326 -1.4111 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 2.5804 -2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 2.3138 -2.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2998 3.2047 -2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1109 4.6756 -2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7320 2.7525 -2.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3016 3.1286 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7126 2.6392 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8323 3.3538 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8959 4.8598 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1683 2.6661 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 7 1 0 6 5 1 0 8 7 2 0 8 10 1 0 9 8 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 M END
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RDKit 3D 30 29 0 0 0 0 0 0 0 0999 V2000 14.7916 1.1224 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5379 1.9974 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5838 3.2184 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3180 4.0917 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0582 4.8373 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8048 5.7242 1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5950 6.6077 2.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3098 5.8239 4.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0339 6.7016 5.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2146 7.5471 5.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2977 6.6974 6.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4373 6.6674 5.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6247 7.3175 4.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4300 5.6931 6.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8481 5.8212 5.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5578 7.1560 5.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6758 7.5329 7.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3423 6.4454 8.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7588 5.6359 8.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 18.6845 6.4527 8.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 19.4424 5.4227 8.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8467 5.8149 10.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9175 6.9116 10.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4816 8.3235 9.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5695 9.3725 10.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3048 10.7898 9.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 20.1151 11.5537 10.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7610 11.3479 9.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6190 12.2064 10.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2044 11.8451 11.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 14 1 0 12 11 1 0 13 12 2 0 15 16 1 0 15 14 1 0 16 17 1 0 17 18 1 0 18 19 2 0 20 18 1 0 20 21 1 0 21 22 1 0 22 23 1 0 24 25 1 0 24 23 1 0 26 25 1 0 26 27 1 0 28 29 1 0 28 27 1 0 29 30 1 0 M END
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RDKit 3D 18 17 0 0 0 0 0 0 0 0999 V2000 1.5479 8.4528 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 8.4488 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0461 7.9349 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 6.4562 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 6.0264 1.5569 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 5.6170 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 5.5977 -0.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 5.1541 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4662 4.9896 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1688 6.3238 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6032 6.1337 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3444 7.4442 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9812 8.5220 1.1346 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4892 7.2510 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3216 8.4153 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3078 8.6350 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2865 7.4733 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2634 7.7219 2.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 2 0 14 12 1 0 15 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 M END
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RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 8.5049 10.4641 -8.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1267 10.6744 -7.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5879 10.2052 -7.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3641 10.5335 -5.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0719 9.6763 -4.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7887 10.0114 -3.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6157 9.2037 -2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6077 9.5643 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3527 8.8312 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5446 7.3040 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9837 6.8519 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1662 5.3294 -0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6033 4.8809 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7803 3.3557 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0815 2.7837 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3991 3.1485 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0020 4.5349 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2563 4.7356 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6222 5.5202 -3.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 18.1449 3.9255 -3.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 19.3922 3.5550 -2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3805 4.6977 -2.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9156 5.7863 -1.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 20.2393 7.0860 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1124 7.6778 -3.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8552 6.9184 -4.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 11 12 1 0 11 10 1 0 13 14 1 0 13 12 1 0 15 14 1 0 15 16 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 21 1 0 20 18 1 0 22 21 1 0 22 23 1 0 24 23 1 0 25 24 1 0 26 25 1 0 M END
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CCCCCC[C@H](O)CCCCCCCCCCC(=O)O
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7,790
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CCCC[C@@H](CC)CNC[C@@H](CC)CCCC
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RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 3.4838 -0.0451 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -1.5603 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5775 -2.3236 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 -2.0615 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -1.9543 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4948 -3.0814 -1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1539 -4.4492 -1.1681 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2118 -5.4191 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7696 -5.1002 -2.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8395 -5.3589 -3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8083 -6.3154 -3.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 2 1 0 5 4 1 0 6 7 1 0 6 5 1 0 7 8 1 6 9 7 1 0 10 11 1 0 10 9 1 0 M END
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5,542
CC(C)=CCC[C@H](C)CCO
RDKit 3D 11 10 0 0 1 0 0 0 0 0999 V2000 2.7985 1.4637 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3482 0.0064 0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8864 -0.8641 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 -2.3181 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 -2.4280 -1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 -2.6833 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 -2.9237 -3.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 -2.7494 -2.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7725 -0.5394 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1251 0.1624 2.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -0.4060 4.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 9 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 8 1 0 6 5 2 0 7 6 1 0 9 10 1 0 10 11 1 0 M END
7,793
-0.784501
-0.936509
-1.711121
-6.258619
0.748313
7.006932
-12,743.409977
5,545
CCCC(=O)OC/C=C(\C)CCC=C(C)C
RDKit 3D 16 15 0 0 0 0 0 0 0 0999 V2000 5.5500 2.9168 1.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 2.6175 2.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3677 1.9593 3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6462 0.5310 3.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8900 -0.1644 2.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8491 0.1176 3.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2250 -1.2581 3.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6114 -2.2364 4.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2354 -2.9659 5.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7108 -2.9060 5.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 -3.9469 6.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 -5.3306 5.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 -6.0767 4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9872 -7.1564 5.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4086 -7.8540 6.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2595 -7.7765 5.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 2 0 7 6 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 12 11 1 0 13 12 1 0 13 14 2 0 14 15 1 0 16 14 1 0 M END
7,796
1.475021
-0.58363
1.625719
-6.160658
0.291162
6.451819
-19,003.992702
5,546
CCCCCCC(=O)OCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 4.1133 1.1295 3.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0860 1.0415 2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6085 1.8139 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 1.7296 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 2.5054 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 2.4179 -2.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5895 3.1624 -3.9516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 3.7357 -4.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 3.1036 -4.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 3.7646 -6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3791 2.8571 -7.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 10 9 1 0 11 10 1 0 M END
7,797
1.350904
-0.678116
-0.423666
-7.254555
0.484363
7.738918
-13,722.071104
5,547
CCCC(=O)OC(=O)CCC
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 1.6099 0.1075 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.0358 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 -0.1270 -1.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1866 -0.2243 -1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8381 -1.1938 -2.2305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 1.0188 -1.6635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 1.1129 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5106 0.2734 -0.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6688 2.4268 -1.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9994 2.6923 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 4.0154 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 9 7 1 0 9 10 1 0 11 10 1 0 M END
7,798
-1.900954
3.121524
-0.406092
-7.308978
-0.672121
6.636857
-14,666.500808
5,548
CCCCCCCC(=O)OCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.3508 2.1286 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 1.4595 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 1.0229 -1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 0.3513 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8146 -0.0870 -3.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.7609 -3.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 -1.2003 -4.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8840 -1.8746 -4.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6595 -2.0504 -3.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1231 -2.2582 -6.0582 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3863 -2.9173 -6.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2994 -4.4109 -6.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 8 9 2 0 10 8 1 0 11 10 1 0 11 12 1 0 M END
7,799
-0.619543
-0.142303
-1.371963
-7.251834
0.484363
7.736197
-14,791.84942
5,550
CCCCC(=O)CC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.5499 0.6730 -0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 0.7316 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 1.8728 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2560 1.9343 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9649 3.0617 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3636 3.8236 -2.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4702 3.1845 -1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 4.3323 -1.9325 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 7 1 0 5 4 1 0 6 5 2 0 8 7 1 0 M END
7,802
1.198486
-1.611116
1.533722
-6.571549
-0.217691
6.353858
-9,535.209686
5,551
CCCOC(=O)CC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 5.8843 1.8498 -5.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 1.4406 -3.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 1.9233 -3.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5054 1.4637 -1.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 2.2290 -0.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 3.2583 -1.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 1.6218 0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6393 2.4438 1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 M END
7,803
-0.677094
-1.421535
-0.380595
-7.273603
0.47892
7.752524
-10,512.729
5,552
Brc1ccc(Br)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7613 1.1751 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 1.2521 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 0.0771 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7651 -1.1728 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 -1.2498 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3786 -0.0748 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2938 -0.1780 -0.0054 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.2976 0.1803 -0.0091 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 8 3 1 0 M END
7,804
0
0
-0.00019
-6.69128
-0.802736
5.888544
-146,364.85954
5,553
Cc1ccc(Br)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8478 0.0307 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3545 0.0532 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 1.2599 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 1.2874 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 0.0829 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4770 -1.1381 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -1.1410 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0634 0.1005 -0.3494 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,805
-2.410449
-0.071583
0.185322
-6.43005
-0.356469
6.073581
-77,412.25654
5,555
Nc1ccc(Br)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.8063 1.1635 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 1.2441 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3419 0.0746 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 -1.1720 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 -1.2468 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.0818 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8500 -0.1605 0.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 0.1800 -0.0393 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 3 1 0 M END
7,807
-3.526053
-0.196018
-1.099954
-5.594661
-0.21497
5.379691
-77,848.59689
5,558
Cc1ccc(Cl)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0307 0.0714 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 0.0949 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.3015 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 1.3280 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 0.1244 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6599 -1.0960 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 -1.0993 -0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0895 0.1409 -0.3961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,810
-2.33297
-0.072179
0.171967
-6.454541
-0.315652
6.138888
-19,895.958091
5,559
Cc1ccc(S)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.9897 -0.0119 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 0.0167 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 1.2226 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5856 1.2515 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3103 0.0571 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6209 -1.1603 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2357 -1.1723 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 0.0004 -0.5674 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,811
-1.296084
0.825985
0.124864
-5.771535
-0.114288
5.657247
-18,224.878745
5,560
Nc1ccc(Cl)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7846 1.1641 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 1.2437 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3642 0.0747 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.1712 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6507 -1.2459 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -0.0808 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -0.1587 0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.1729 -0.0391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 6 7 1 0 8 3 1 0 M END
7,812
-3.414906
-0.18805
-1.109569
-5.572892
-0.187759
5.385133
-20,332.292403
5,561
Cc1ccc(N)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.0163 -0.0201 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 0.0062 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 1.2100 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 1.2375 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3600 0.0442 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 -1.1705 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2684 -1.1810 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 0.0605 -0.2092 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,813
0.882643
-0.036654
-1.257803
-5.230028
0.266672
5.4967
-8,895.917597
5,562
Nc1ccc(N)cc1
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.7657 1.1614 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6248 1.2415 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 0.0847 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 -1.1557 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 -1.2357 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 -0.0789 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8264 -0.1605 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8240 0.1664 0.0658 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 3 8 1 0 4 5 2 0 6 5 1 0 6 7 1 0 M END
7,814
-0.001556
-0.002544
-2.508648
-4.642262
0.291162
4.933424
-9,332.170964