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
1,024
Clc1cccc(N2CCNCC2)c1
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.7590 1.2249 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 1.2426 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 0.0499 -0.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 -1.1686 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7086 -1.1965 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 0.0090 0.3483 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1988 0.0469 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0602 -1.0404 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8593 -1.0326 -2.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8684 0.0294 -3.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 1.1081 -3.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 1.1244 -2.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 -2.4132 -2.9774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 3 1 0 8 7 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 12 2 0 12 7 1 0 13 9 1 0 M END
1,355
3.091717
1.459408
0.516543
-5.251797
-0.108846
5.142952
-26,084.115719
1,027
NC1(C(=O)O)CCCCC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.7765 1.2654 -0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 1.3275 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4608 0.0659 -0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.2458 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6953 -1.2680 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 -0.0107 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 -2.4215 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -2.6931 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3563 -3.0786 0.4785 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 -1.3921 1.7681 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 2 1 0 3 4 1 0 4 10 1 0 5 6 1 0 5 4 1 0 7 4 1 0 7 9 1 0 8 7 2 0 M END
1,366
2.256988
3.524709
3.51404
-6.636857
0.62042
7.257276
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1,028
Nn1nnc2ccccc21
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -2.0880 -0.7505 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 0.6650 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 1.4478 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2178 0.7562 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -0.6484 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 -1.4244 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6227 -1.0226 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 0.0449 -0.0639 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 1.1360 0.0014 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 2.4414 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 7 5 1 0 8 9 1 0 9 4 1 0 9 10 1 0 M END
1,367
-1.099972
2.695745
0.1386
-6.432771
-1.172811
5.259961
-12,277.467212
1,030
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 0.3643 1.7880 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3314 2.6615 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 2.2423 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 0.9354 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0594 0.0635 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 0.4904 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3791 0.5724 -0.4245 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 -0.7051 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -1.6163 -1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6519 -2.8879 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9180 -3.2520 -1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 -2.3665 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1922 -1.0815 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0401 -0.3140 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 -0.7450 1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8123 -1.9714 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 -2.7682 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5039 1.2327 1.5031 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4548 2.2952 0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 0.9929 2.4266 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7915 1.6202 2.4564 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 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 8 13 1 0 9 8 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 17 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 18 1 0 16 15 1 0 17 16 2 0 18 20 2 0 18 21 1 0 19 18 2 0 M END
1,369
1.908035
-3.392959
0.077971
-5.11574
-1.69799
3.41775
-35,267.970136
1,031
O=C(c1ccc2c(c1)OCO2)N1CCCCC1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.0093 1.6491 -0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 0.5125 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2028 -0.7492 -1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7488 -1.1579 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -0.1117 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0057 1.1847 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -2.1830 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -2.7045 0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3873 -2.7090 1.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7285 -2.9453 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -3.5206 1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -3.8530 3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -3.6382 3.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9407 -3.0688 2.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 -4.4030 3.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2717 -4.4294 3.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -3.8569 1.8092 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 4 7 1 0 5 6 1 0 7 9 1 0 8 7 2 0 9 14 1 0 10 9 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 15 1 0 14 13 2 0 16 15 1 0 17 11 1 0 17 16 1 0 M END
1,370
2.89755
2.04195
0.307088
-5.681737
-0.536064
5.145673
-21,356.44288
1,032
COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccccc1
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.7371 -0.0832 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 0.0826 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 1.2364 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 0.8301 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2761 -0.5813 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -1.0195 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 -2.4062 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 -2.8385 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -3.8035 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 -4.2565 -1.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5266 -3.7432 -3.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -2.7769 -3.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1774 -2.3286 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 -1.2953 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -0.5809 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6316 0.8298 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 1.5448 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8561 1.3928 -0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9675 2.8032 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 2.6472 0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 3.5289 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 4.6253 -0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7198 3.0214 -1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 20 1 0 4 3 1 0 5 4 2 0 5 6 1 0 6 2 1 0 7 6 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 5 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 4 1 0 18 19 1 0 18 16 1 0 21 22 2 0 21 20 1 0 23 21 1 0 M END
1,372
-0.047508
-5.379064
1.487974
-5.526632
-0.517016
5.009616
-27,644.01059
1,033
Nc1ccnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O
RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 -1.1512 -1.3655 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 -0.4666 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 0.6802 -1.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 0.8944 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 0.0900 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 -1.1111 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -1.9607 1.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5651 0.6626 1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0914 1.7789 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4545 1.9998 0.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 3.0016 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0216 4.4671 0.1726 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2175 4.8935 1.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0587 3.5989 1.2004 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6975 2.7766 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 3.7878 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 4.2653 -0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9326 5.9989 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 4.6170 0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 10 1 0 4 5 2 0 5 8 1 0 6 5 1 0 6 7 1 0 9 8 2 0 10 9 1 0 11 15 1 0 11 12 1 0 11 10 1 1 12 19 1 1 12 13 1 0 13 14 1 0 15 14 1 0 14 16 1 6 17 16 1 0 13 18 1 6 M END
1,373
-1.991565
-2.368915
-0.074977
-5.768814
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5.325268
-25,781.960123
1,036
CCCCCCCCCCCCCCCCOC[C@@H](CO)OC(C)=O
RDKit 3D 25 24 0 0 1 0 0 0 0 0999 V2000 0.4619 2.4362 -6.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9895 2.3645 -6.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.6902 -7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 1.6367 -8.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 0.7369 -7.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2414 0.6517 -7.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -0.2418 -6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4889 -0.3319 -6.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2127 -1.2242 -5.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7401 -1.2901 -5.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2227 -1.9828 -7.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7510 -2.0977 -7.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2496 -2.7814 -8.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7756 -2.9264 -8.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2703 -3.6019 -9.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7805 -3.8019 -9.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1529 -4.6930 -8.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 18.5425 -4.9387 -8.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7215 -6.1037 -7.6863 C 0 0 1 0 0 0 0 0 0 0 0 0 18.2021 -7.4466 -8.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4673 -7.7018 -9.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 20.0944 -6.1284 -7.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 21.1300 -6.5494 -7.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0600 -7.0034 -9.0409 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4363 -6.4162 -7.1623 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 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 17 1 0 17 18 1 0 19 18 1 6 19 22 1 0 20 19 1 0 21 20 1 0 23 22 1 0 23 25 1 0 24 23 2 0 M END
1,379
1.410136
1.781137
1.965933
-6.895365
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6.786519
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1,038
CCCCCCCCCCOC[C@@H](COCC(F)(F)F)O[P@@](=O)(O)OC
RDKit 3D 26 25 0 0 1 0 0 0 0 0999 V2000 0.1435 5.0927 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 5.9004 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 5.0563 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 5.7998 1.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6060 6.8798 2.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7269 7.6120 3.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 6.7497 4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 7.5273 5.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 6.7246 6.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1172 5.5740 6.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8406 4.9071 7.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0629 4.0135 7.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9710 3.2971 8.8148 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1266 2.5544 8.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 1.5454 7.3354 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4948 0.8317 6.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7590 -0.2192 5.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8783 0.3332 4.9164 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6528 -0.9281 5.0447 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -1.0808 6.5552 F 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 4.2485 9.7178 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9556 4.5593 11.1594 P 0 0 1 0 0 0 0 0 0 0 0 0 7.5167 3.4308 12.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1339 5.4410 11.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7900 5.6095 10.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8323 5.9756 11.7726 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 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 21 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 20 1 0 17 16 1 0 18 17 1 0 19 17 1 0 22 21 1 0 22 24 1 1 22 23 2 0 25 22 1 0 25 26 1 0 M END
1,381
-0.192043
4.183705
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0.960562
7.91035
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1,039
Cc1cc2c(c(O)c1C)C(=O)c1ccccc1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 0.8392 0.0389 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 0.1285 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0687 1.3351 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 1.2988 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 0.0807 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4466 -1.1162 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -1.0805 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 -2.4622 -0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -3.4903 -0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 -2.5083 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 -3.7501 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 -3.8112 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 -2.6298 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7328 -1.3930 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3349 -1.3216 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6896 0.0335 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 1.0346 -0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 2.4562 -0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4157 2.7014 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 19 1 0 4 18 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 6 1 0 8 10 1 0 9 8 2 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 16 5 1 0 16 15 1 0 17 16 2 0 M END
1,382
-2.414284
1.719988
0.145188
-6.28583
-2.476236
3.809594
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1,043
Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.9630 0.0924 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 0.0336 -0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2158 -0.9940 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -0.6825 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5779 -1.6431 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 -2.9151 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8171 -3.2323 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 -2.2890 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4133 -4.1666 0.6417 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7177 -3.4985 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 -5.0150 1.7381 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3248 -5.1478 -0.7455 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 0.7033 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 1.2756 -0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2116 1.5176 -0.8211 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 10 2 0 9 11 2 0 12 9 1 0 13 4 1 0 14 13 2 0 15 13 1 0 15 2 1 0 M END
1,387
-5.708797
-1.236087
-2.065232
-6.108956
-1.831326
4.27763
-39,215.560965
1,045
CN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@@H]3COc3ccccc3)ccc21
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RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.8866 0.0436 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3403 0.0554 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.1657 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4456 0.6773 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4407 -0.6993 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -1.0341 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 2 0 5 4 1 0 6 5 2 0 M END
1,390
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RDKit 3D 28 27 0 0 1 0 0 0 0 0999 V2000 9.7355 -6.2354 8.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5380 -6.8253 7.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6318 -8.3566 7.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5018 -9.0164 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9886 -8.8502 5.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 -7.6922 4.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0671 -7.9450 3.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6723 -6.7744 3.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1021 -7.0138 2.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5593 -7.0509 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9876 -7.2986 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1643 -8.5199 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8294 -9.8588 0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0224 -11.0894 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0141 -11.1927 -1.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1978 -12.4642 -2.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1578 -12.6288 -3.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3217 -11.6484 -4.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2714 -10.9205 -4.6482 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2524 -11.7065 -5.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3246 -10.8839 -6.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1758 -11.2373 -7.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 13.3279 -12.5778 -8.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8313 -13.6498 -7.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9098 -11.0124 -6.7015 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2752 -11.9600 -5.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 -13.1312 -5.9063 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0760 -11.3621 -5.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 13 1 0 12 11 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 20 1 0 22 25 1 0 22 21 1 1 23 22 1 0 23 24 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END
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RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -0.3862 -1.0217 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9792 -0.9834 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4716 0.0054 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 0.9479 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 0.8963 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 -0.0847 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -0.2026 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5025 -1.3384 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 -0.8814 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 0.4319 -0.4745 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5745 0.8422 -0.3667 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 2.2213 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 2.6060 -1.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 3.9600 -1.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8075 4.9105 -1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 4.5303 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 3.1790 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4668 6.6537 -1.2897 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9140 7.3667 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 6.7593 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 7.0883 -2.5438 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0689 -1.6970 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 -3.0052 -0.1431 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9310 -1.3399 0.6563 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.7215 -1.5772 -1.4903 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3462 0.0686 1.1154 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 26 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 8 2 0 7 6 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 7 1 0 12 11 1 0 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 18 15 1 0 18 19 2 0 20 18 2 0 21 18 1 0 22 9 1 0 22 23 1 0 22 24 1 0 25 22 1 0 M END
1,396
0.599113
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1,402
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1,403
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1,404
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c1ccc(-c2ccccn2)nc1
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.6298 -1.2788 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 -0.1053 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6964 1.1082 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 1.2116 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 0.0775 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -1.1891 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 0.2179 -0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5975 -0.7156 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -0.5492 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 0.5410 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 1.4174 0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 1.2733 0.3860 N 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 5 1 0 7 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 M END
1,474
0.21941
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5.363364
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1,120
CCN1C(C)=C(C(=O)OC(C)C)C(c2ccccc2Cl)C(C(=O)O)=C1C(=O)O
RDKit 3D 28 29 0 0 1 0 0 0 0 0999 V2000 3.0850 1.0926 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2571 0.1637 -2.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 -1.0767 -3.4163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.0167 -4.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -2.1262 -5.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9179 -3.3395 -4.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -3.3609 -3.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 -2.2221 -2.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.2322 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -4.6600 -2.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 -5.2518 -2.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -4.9929 -2.5004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 -6.2664 -1.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -6.0167 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -6.7216 -2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -4.5782 -5.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 -4.8562 -5.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -6.0155 -6.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7663 -6.9108 -6.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -6.6481 -6.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 -5.4838 -5.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 -5.1542 -5.7171 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -2.0443 -6.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -2.3404 -7.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 -1.6211 -7.6104 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9288 0.2762 -5.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 0.8069 -5.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 0.7185 -6.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 16 1 0 6 7 1 0 7 8 2 0 7 10 1 0 8 9 1 0 10 12 1 0 10 11 2 0 12 13 1 0 13 14 1 0 15 13 1 0 17 16 2 0 18 17 1 0 19 20 1 0 19 18 2 0 20 21 2 0 21 22 1 0 21 16 1 0 23 5 1 0 24 23 2 0 25 23 1 0 26 27 2 0 26 4 1 0 28 26 1 0 M END
1,478
-2.063104
5.49906
2.865527
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3.355164
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1,123
CCCCCC[C@@H](C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 2.2745 1.0906 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 1.1579 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 -0.0994 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -0.0246 -1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 -1.2322 -2.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3177 -2.5427 -1.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9710 -3.7388 -2.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3238 -4.1558 -3.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3648 -3.4200 -2.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -3.6650 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1042 -4.1434 -0.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6478 -3.2005 -1.9507 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6614 -3.7078 -1.1073 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9494 -3.3905 -1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3569 -2.5719 -2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7105 -2.2918 -2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6789 -2.8308 -1.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2775 -3.6520 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9345 -3.9311 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4643 -4.9587 0.7966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.3817 -2.5120 -2.0155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15.1411 -1.2600 -3.9897 Cl 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 5 6 1 0 7 6 1 0 7 8 1 6 9 7 1 0 9 10 1 0 10 11 2 0 12 10 1 0 12 13 1 0 14 13 1 0 14 19 2 0 15 14 1 0 16 15 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 21 17 1 0 22 16 1 0 M END
1,481
-3.701552
0.952401
-2.022254
-6.416445
-0.949677
5.466767
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1,124
COC(=O)COc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.8861 0.6837 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1984 1.2767 1.0166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2204 2.6109 0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 3.3297 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 3.2027 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6150 2.2066 0.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 2.5917 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3547 3.9064 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7168 4.2180 0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6603 3.2139 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2265 1.8962 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8753 1.5848 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3635 -0.0690 0.3746 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3717 3.5501 0.6442 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.1900 5.8832 1.1715 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 3 2 1 0 4 3 2 0 6 5 1 0 7 6 1 0 7 8 2 0 9 8 1 0 9 15 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 7 1 0 13 12 1 0 14 10 1 0 M END
1,482
-1.817126
-1.125254
0.27579
-6.5008
-1.031311
5.469488
-53,155.147156
1,125
Oc1c(Br)cc(Br)cc1Br
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.6905 1.1788 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 1.1854 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -0.0013 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7325 -1.2050 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.2650 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 -0.0400 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 -0.0602 -0.0033 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3787 -2.4114 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -2.8580 0.0047 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 2.8572 0.0002 Br 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 9 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 5 1 0 10 2 1 0 M END
1,483
1.052945
-1.055034
0.001793
-6.555223
-1.453088
5.102135
-218,434.018575
1,126
Nc1nc(N)c2c(n1)NC[C@@H](c1ccccc1)N2
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 -2.2861 0.7702 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -0.6291 0.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1851 -1.4411 -0.1796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -0.7113 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 0.6888 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0658 1.4134 -0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2439 1.3731 0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 0.6214 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 -0.7189 0.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -1.3734 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3033 -2.7511 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 1.3022 0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -1.3688 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -1.6962 -1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 -2.3758 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9915 -2.7351 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7537 -2.4137 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 -1.7382 0.6479 C 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 4 5 2 0 4 10 1 0 5 7 1 0 6 5 1 0 7 8 2 0 8 9 1 0 8 12 1 0 10 9 2 0 11 10 1 0 2 13 1 6 13 18 1 0 14 13 2 0 15 14 1 0 15 16 2 0 16 17 1 0 17 18 2 0 M END
1,484
-2.498505
-0.372098
-1.349358
-4.791925
-0.269393
4.522532
-21,612.481232
1,127
NCc1ccc(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4212 -0.1028 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 1.1245 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 1.2294 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.0299 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -1.2150 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6567 -1.2657 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -2.8295 0.1082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 0.0459 -0.1399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 2.5935 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 2.9411 1.2114 N 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 6 7 1 0 8 4 1 0 9 3 1 0 9 10 1 0 M END
1,485
-1.324342
2.945923
-0.241032
-6.585155
-0.650352
5.934803
-33,907.938515
1,130
COC(=O)COc1ccc(Cl)cc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 4.1822 0.9874 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 1.0718 -1.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4356 1.0930 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8191 1.0494 -0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 1.1787 -2.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6572 1.1915 -2.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6086 1.2631 -3.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 1.3082 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9932 1.3779 -3.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7052 1.4022 -4.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3911 1.3586 -5.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3488 1.2902 -4.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0265 1.4898 -6.1306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.3105 1.2755 -0.9853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 2 0 5 6 1 0 5 3 1 0 7 8 2 0 7 6 1 0 8 14 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 7 1 0 13 10 1 0 M END
1,488
-4.249599
-0.063244
-1.745086
-6.302157
-0.731986
5.570171
-40,649.067806
1,131
O=C(O)CCCOc1ccc(Cl)cc1Cl
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2972 -0.2365 1.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 1.1008 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 1.9374 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5554 1.3905 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 0.0602 1.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -0.7480 1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -2.4305 1.9994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9841 2.4048 1.1366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3073 3.2461 0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 3.8464 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3693 5.2990 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 5.4604 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8214 5.0282 -2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 4.6774 -3.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7038 5.0733 -3.9099 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 8 1 0 4 5 2 0 6 5 1 0 6 7 1 0 9 3 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 M END
1,489
0.513924
2.840106
0.919138
-6.245013
-0.680285
5.564728
-41,719.145883
1,132
COC(=O)CCCOc1ccc(Cl)cc1Cl
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 10.2217 1.5737 -5.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8059 1.7991 -5.6234 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 1.4307 -4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5637 0.9331 -3.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6053 1.7148 -4.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 1.3164 -3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9217 2.1718 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5721 3.5192 -2.6854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 4.4861 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3113 5.7940 -2.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 6.8539 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 6.6153 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1589 5.3359 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0927 4.2780 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 7.9549 1.2125 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 6.0941 -3.7681 Cl 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 6 7 1 0 8 7 1 0 8 9 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 14 13 1 0 16 10 1 0 M END
1,490
0.915111
-2.68629
-1.12056
-6.14161
-0.590487
5.551123
-42,788.975221
1,134
COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1
RDKit 3D 23 24 0 0 0 0 0 0 0 0999 V2000 9.9524 -2.8697 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7661 -2.6520 -1.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2075 -3.7022 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7231 -5.0051 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0618 -6.0100 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 -5.7132 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 -4.4096 0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 -3.4113 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 -6.9980 1.6984 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8950 -8.2054 1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6148 -6.4543 2.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5990 -7.2320 0.8436 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -8.2215 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2736 -9.0220 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0528 -9.9968 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9922 -10.2032 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -9.4126 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 -8.4153 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1291 -9.6300 -3.1713 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -10.5141 -3.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1355 -8.9178 -3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -8.7457 0.9173 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 -9.5090 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 9 1 0 8 7 1 0 9 11 2 0 10 9 2 0 12 9 1 0 13 14 2 0 13 12 1 0 14 22 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 19 17 1 0 20 19 1 0 21 19 2 0 22 23 1 0 M CHG 2 19 1 20 -1 M END
1,492
-3.370163
2.254418
-0.409215
-6.274945
-2.185074
4.089871
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1,137
O=P(O)(O)OC[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 4.9754 0.5248 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 1.8542 1.1503 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3679 3.0730 1.0623 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3372 4.2148 1.2724 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0665 3.6632 0.5681 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3601 2.2698 0.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 3.7761 1.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 3.2778 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 1.7490 0.6293 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 1.6252 0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 0.9537 -0.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5955 1.1719 2.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0404 4.4047 2.6507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 3.1726 -0.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 -0.4412 0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6016 -1.3504 1.9031 P 0 0 0 0 0 0 0 0 0 0 0 0 4.7926 -1.9584 2.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -0.4041 2.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -2.3529 1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 3 4 1 0 4 13 1 1 5 4 1 0 5 7 1 1 6 5 1 0 6 2 1 0 8 7 1 0 9 8 1 0 9 12 1 0 10 9 2 0 11 9 1 0 3 14 1 6 15 1 1 0 15 16 1 0 16 17 2 0 16 18 1 0 19 16 1 0 M END
1,495
3.808676
4.550768
0.956611
-7.706264
0.514295
8.220559
-47,548.28638
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N[C@@H](NC1CCCCC1)c1ccc(-c2ccc(-c3ccc([C@@H](N)NC4CCCCC4)cc3)o2)cc1
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Cc1cc(CCCOc2c(C)cc(-c3nnn(C)n3)cc2C)on1
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 1.6355 2.3825 1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 1.8221 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 2.6572 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 2.1470 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 0.7772 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 -0.0879 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9208 0.4495 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -0.3885 1.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9792 -0.9555 2.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -1.8219 2.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -3.0050 1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -3.8575 1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7356 -5.1662 2.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1542 -5.3238 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -4.1975 2.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 -3.2602 1.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 -6.5555 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -1.5573 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 3.0498 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0776 2.6706 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7241 3.8222 -1.3497 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 4.8614 -0.7737 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0369 4.3879 -0.2178 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9758 3.9439 -2.0734 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 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 10 1 0 12 13 2 0 13 14 1 0 14 17 1 0 15 14 2 0 16 12 1 0 16 15 1 0 18 6 1 0 19 23 1 0 19 4 1 0 20 19 2 0 21 20 1 0 21 22 1 0 22 23 2 0 24 21 1 0 M END
1,498
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RDKit 3D 30 32 0 0 1 0 0 0 0 0999 V2000 -1.7917 -0.8177 -2.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6520 -1.8145 -2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4106 -2.1948 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 -1.0104 -0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4538 -0.2661 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.5199 1.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8900 0.8475 -0.9447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5115 0.6018 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 1.1738 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 2.5065 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4637 3.7070 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 4.9399 -1.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5449 5.0185 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8942 3.8242 -3.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 2.5902 -2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9512 6.3563 -2.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 7.3378 -2.2741 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7753 6.5192 -4.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 -1.4547 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -2.8456 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -3.1603 2.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1545 -4.4398 2.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -5.4501 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0180 -5.1385 1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -3.8571 1.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 -6.8206 3.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -7.4140 3.1773 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 -7.5032 3.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 7.0605 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -6.8486 2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 19 1 1 5 6 2 0 7 9 1 6 7 5 1 0 8 7 1 0 10 9 1 0 10 11 2 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 13 1 0 16 17 2 0 17 29 1 0 18 16 1 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 2 0 23 26 1 0 24 23 1 0 25 20 1 0 25 24 2 0 26 27 2 0 26 28 1 0 30 27 1 0 M END
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COc1cccc(-c2nc3c(C(N)=O)cccc3[nH]2)c1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 4.5244 4.5901 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1380 3.4021 4.1065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 2.2114 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 2.0639 2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 0.7813 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -0.3425 2.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0925 -0.1967 3.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 1.0820 4.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -1.3913 4.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -2.6348 3.7794 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3577 -3.4425 4.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4846 -4.8484 4.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 -5.3797 5.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3511 -4.5679 6.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2364 -3.1795 6.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2316 -2.6425 5.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 -1.3433 4.9941 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6189 -5.8069 3.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7936 -7.0216 3.7801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6429 -5.2373 2.9615 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 8 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 17 1 0 10 9 2 0 10 11 1 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 19 2 0 18 12 1 0 20 18 1 0 M END
1,511
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Nc1ccc([C@@H]2N[C@@H](CO)[C@@H](O)[C@@H]2O)cc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -2.1675 0.8411 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1436 1.1617 3.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1931 0.8562 3.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4640 0.2276 2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5671 -0.0821 1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9055 0.2106 1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -0.1621 0.7541 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9179 -1.3387 1.2075 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1910 -1.0821 0.3945 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3475 0.4486 0.5282 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9531 0.9488 0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1687 1.1076 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 1.0497 -1.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9750 -1.5278 -0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 -1.2759 2.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 1.1140 4.4473 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 16 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 1 0 7 6 1 1 8 15 1 1 9 10 1 0 9 8 1 0 11 10 1 0 11 7 1 0 10 12 1 6 13 12 1 0 9 14 1 6 M END
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RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 0.4116 1.6022 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9219 1.4881 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7481 1.8412 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2565 1.7113 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 2.1020 1.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 1.9254 0.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1973 2.4501 2.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 1.5617 3.7308 S 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 6 5 1 0 6 7 1 0 7 8 1 0 M END
1,520
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Cc1ncc(COP(=O)(O)O)c(CN[C@@](C)(CC(=O)O)C(=O)O)c1O
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1,523
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CC(=O)NC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 1.2519 2.2138 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7704 2.2851 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 3.3300 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.1215 0.6766 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 0.9611 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 1.6668 1.9894 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7195 0.9388 2.5270 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9696 1.1613 1.6626 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2020 2.6585 1.4181 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9350 3.2827 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8437 3.0829 1.7981 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5523 3.2848 2.6563 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0908 0.5567 2.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -0.4501 2.6661 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 6 5 1 6 6 7 1 0 7 14 1 6 8 13 1 1 8 7 1 0 9 8 1 0 9 12 1 1 10 9 1 0 10 11 1 0 11 6 1 0 M END
1,527
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CC(=O)N[C@H]1[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](CO)O[C@@H]1O
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1,529
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Cn1c(N)nc2ncc(-c3ccccc3)cc21
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1,530
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Cc1cc(=O)nc(N)[nH]1
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1,532
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RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8732 -0.0287 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3797 0.0100 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 1.2154 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 1.2040 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1939 0.0723 -0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -1.0824 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -1.1769 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 2.3862 -0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 8 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 M END
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RDKit 3D 8 8 0 0 1 0 0 0 0 0999 V2000 0.9026 0.1896 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3787 0.0574 0.2161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2798 1.1401 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4294 1.0409 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9876 -0.2060 -2.4043 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8526 -1.3042 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0333 -1.6301 -0.1950 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -2.4871 -2.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 6 2 0 6 7 1 0 7 2 1 0 8 6 1 0 M END
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RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.6136 0.0927 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 0.7144 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3487 1.9791 -0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 2.9775 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 2.3613 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 0.9721 1.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.2084 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3062 0.3760 -1.7404 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 0.0318 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0546 0.4849 -3.4137 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 -0.5000 -4.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 0.4617 -3.6315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.1248 -3.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 3.1709 -3.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0901 4.4800 -3.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 4.7393 -4.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2866 3.7105 -4.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9607 2.3694 -4.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9206 1.3838 -4.4622 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 6 1 0 3 4 1 0 3 2 1 0 4 5 1 0 6 5 1 0 7 2 1 0 8 9 1 0 8 7 1 0 10 8 1 0 11 10 2 0 12 10 2 0 13 14 2 0 13 10 1 0 15 14 1 0 16 15 2 0 17 16 1 0 17 18 2 0 18 13 1 0 19 18 1 0 M END
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RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 0.0118 1.8312 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1765 0.8887 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5341 1.1825 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 0.1308 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -1.1967 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -1.4982 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.4508 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -0.4536 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 0.8810 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5479 1.1777 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 0.1285 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 -1.2032 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6670 -1.4961 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 0.4050 0.1472 N 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 7 2 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 7 8 1 0 8 13 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 14 1 0 12 11 1 0 13 12 2 0 M END
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RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 13.4456 11.5102 8.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1601 10.2518 7.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7872 9.6356 7.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4907 8.3709 6.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1041 7.7741 7.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8583 6.4557 6.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 6.2111 5.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6324 4.8971 4.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3437 3.7117 5.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3110 3.0142 4.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0395 1.8368 5.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5091 2.1244 5.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1605 2.0453 6.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6248 2.3612 7.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8501 3.4801 8.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6380 3.4122 9.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8822 4.5353 10.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6070 4.1510 11.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1506 3.7808 11.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1965 4.9572 11.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5216 6.1193 11.6292 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9267 4.5574 12.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8813 5.5658 12.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 6.3379 10.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2574 7.5404 10.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7013 4.7579 12.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 4.0042 13.9018 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 5 1 0 4 3 1 0 6 5 1 0 7 6 2 0 8 9 1 0 8 7 1 0 10 9 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 20 19 1 0 20 22 1 0 21 20 2 0 22 23 1 0 23 26 1 0 24 23 1 0 25 24 1 0 26 27 1 0 M END
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.8949 0.0725 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 -0.5992 -1.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4809 -0.3482 -2.4152 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7621 -1.1739 -2.2373 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4543 -2.6538 -1.9987 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3962 -2.8119 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2632 -2.0101 -1.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9837 -4.1206 -0.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8562 -3.4334 -3.5526 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6725 -0.9282 -3.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7992 1.0318 -2.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -0.1716 0.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 7 1 0 2 1 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 8 1 6 7 6 1 0 5 9 1 6 4 10 1 6 3 11 1 1 M END
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RDKit 3D 19 21 0 0 1 0 0 0 0 0999 V2000 -1.6215 -0.5662 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4734 0.8750 -0.4257 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1268 0.8339 0.3303 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6346 -0.1976 -0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 -1.2444 -0.6819 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3240 -1.9560 -1.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -1.4414 -3.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 -2.3270 -3.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 -3.4985 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 -3.2923 -1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -4.2066 -0.8605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9454 -5.3903 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -5.7551 -2.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -4.8149 -3.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2225 -5.1757 -4.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -6.6826 -0.0659 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 2.1191 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 2.4340 -1.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 1.3461 0.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 2 19 1 1 4 3 1 0 5 4 1 0 5 6 1 6 7 6 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 6 1 0 10 11 1 0 12 11 2 0 12 16 1 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 3 17 1 6 18 17 1 0 M END
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RDKit 3D 25 28 0 0 1 0 0 0 0 0999 V2000 0.6483 1.8927 -2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 2.0544 -3.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 2.3483 -3.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8139 1.8995 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3337 2.2629 -1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 0.4549 -1.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1570 -0.2019 -1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 -1.5552 -1.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1853 -2.2472 -1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 -1.8236 -0.9281 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5075 -0.4800 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 0.3994 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 1.7119 -1.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1681 1.6175 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 0.3165 -0.8918 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9939 -0.0177 -0.4656 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4880 -1.4461 -0.8444 C 0 0 2 0 0 0 0 0 0 0 0 0 10.9840 -1.1681 -1.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9178 0.1734 -1.7894 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8857 0.9064 -1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1663 1.0456 -1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5757 1.3899 -0.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5840 -1.0824 0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9662 -1.9215 -2.0591 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 -3.9957 -1.0253 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 6 1 0 4 5 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 25 1 0 9 10 2 0 11 10 1 0 11 15 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 16 15 1 6 17 16 1 0 18 17 1 0 18 23 1 1 19 21 1 1 19 20 1 0 19 18 1 0 20 16 1 0 21 22 1 0 17 24 1 6 M END
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RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 4.2122 -0.4194 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 0.4373 1.3005 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4510 0.9375 1.3503 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5688 -0.2029 1.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 -1.1485 1.8664 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 2.0855 2.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5247 3.0543 2.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 1.8720 3.5986 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 2.6927 4.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 3.8924 4.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 4.6378 5.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6472 4.2066 7.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3652 3.0073 7.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3859 2.2569 5.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 5.0357 8.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7225 5.9747 8.3789 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 4.2729 9.4599 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 5.6856 8.4766 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2724 -0.2514 2.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 19 1 0 3 4 1 1 3 6 1 0 4 5 3 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 9 14 1 0 10 11 1 0 11 12 2 0 12 15 1 0 13 12 1 0 14 13 2 0 15 16 1 0 15 18 1 0 15 17 1 0 M END
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RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 -1.7927 0.0392 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -1.2675 -0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2266 -1.5624 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 -1.3280 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7797 -0.0236 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0132 1.2975 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 1.6185 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.3540 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.0046 0.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0498 -1.1806 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6636 -1.0361 -0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8220 1.1924 0.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 5 9 1 0 7 8 1 0 7 6 1 0 8 1 1 0 10 9 1 0 11 10 1 0 9 12 1 6 M END
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RDKit 3D 19 18 0 0 1 0 0 0 0 0999 V2000 0.6155 -0.1573 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -0.1554 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 1.0474 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2490 1.0577 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 2.2618 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 2.2711 -1.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9179 3.4770 -2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4500 3.4847 -2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0187 4.6930 -3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5508 4.6969 -3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1225 5.9081 -4.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6544 5.9040 -4.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2283 7.1176 -5.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7598 7.0959 -5.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3444 8.2862 -5.8276 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8778 8.2743 -5.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5142 8.2765 -4.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 17.4438 8.2568 -7.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8936 8.2812 -7.1685 F 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 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 16 17 2 0 18 16 1 0 15 19 1 6 M END
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CC(C)C[C@H](C(=O)O)C(=O)NO
RDKit 3D 12 11 0 0 1 0 0 0 0 0999 V2000 0.7099 0.0451 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 0.0207 -0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.6758 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9317 0.6875 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4902 0.6853 0.9803 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0123 1.3838 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 0.8651 3.3533 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5224 2.6161 2.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8613 3.3475 3.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 -0.7616 0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -1.2583 -0.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1131 -1.4488 2.0099 O 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 4 1 1 5 6 1 0 6 7 2 0 8 6 1 0 8 9 1 0 10 5 1 0 10 12 1 0 11 10 2 0 M END
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RDKit 3D 17 16 0 0 1 0 0 0 0 0999 V2000 4.6128 -1.1056 3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -0.5145 1.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -1.3737 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -0.7834 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -1.6462 -2.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 -1.7740 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9612 -2.6038 -3.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 -2.7267 -3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9465 -3.6143 -4.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 -3.0572 -6.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1390 -3.9440 -7.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7704 -3.4080 -8.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2970 -4.2692 -9.7812 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6922 -3.8582 -11.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 -3.5924 -11.2918 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5808 -3.8547 -12.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 -4.2962 -9.8658 O 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 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 13 17 1 6 M END
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 -0.4370 1.2804 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 1.6496 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8924 0.6847 -0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.6372 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 -0.9930 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -0.0403 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 -0.4278 -0.1089 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6672 -1.2456 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1291 -1.2717 -1.4905 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 -1.1439 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 -2.9545 1.3609 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 -3.4818 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 -3.5402 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 -3.0972 2.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 0.7489 -0.1156 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5884 1.1404 -0.4903 Cl 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 7 8 1 0 7 10 1 0 9 8 1 0 10 11 1 0 11 14 1 0 12 11 2 0 13 11 2 0 7 15 1 6 16 3 1 0 M END
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RDKit 3D 4 3 0 0 0 0 0 0 0 0999 V2000 1.0025 -0.0427 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -0.3862 1.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3898 -0.4790 1.5017 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -0.0762 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 1 1 0 M END
1,567
0.645883
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On1ccccc1=S
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -1.3886 -0.1099 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.1317 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 1.2911 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 2.7457 -0.1274 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3181 0.0924 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -1.1433 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5970 -1.2796 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6885 0.1363 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 5 1 0 3 2 1 0 4 3 2 0 5 6 1 0 6 7 2 0 8 5 1 0 M END
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