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
5,059
Cc1ccc(N)cc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8707 -0.0591 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -0.0747 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1479 1.0941 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5361 1.0870 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 -0.1326 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 -1.3208 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0914 -1.2768 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -0.1583 -0.2339 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 2.6667 0.0636 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 9 1 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
7,255
1.807067
-1.66718
-1.313593
-5.556565
-0.100682
5.455883
-21,402.196567
5,061
Nc1ccc(Cl)c(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3981 -0.0866 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 1.1493 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 1.2443 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 0.0649 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 -1.1787 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -1.2741 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2706 -2.5178 0.0737 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 0.1045 -0.0490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 2.8261 -0.0415 Cl 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 6 7 1 0 8 4 1 0 9 3 1 0 M END
7,257
-3.118721
-2.950311
-1.05427
-5.820515
-0.487084
5.333431
-32,838.408469
5,062
Oc1ccc(Cl)c(Cl)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3986 -0.0871 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 1.1476 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 1.2405 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 0.0657 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -1.1807 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 -1.2588 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -2.4471 -0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 0.1063 -0.0548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 2.8217 -0.0198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 9 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 4 1 0 M END
7,258
-1.203175
-2.312625
-0.008432
-6.332089
-0.704775
5.627314
-33,378.874174
5,064
Cc1ccc(Cl)cc1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.9592 0.0429 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 0.0180 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 1.2257 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5983 1.1903 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2521 -0.0324 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5539 -1.2356 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -1.1837 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0113 -0.0471 -0.2619 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 2.4477 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 9 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,260
-2.939744
1.325717
-0.79488
-5.649084
-0.029933
5.619151
-21,402.208608
5,065
Cc1ccc(N)cc1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8871 0.0267 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 0.0022 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1368 1.2028 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 1.1661 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -0.0488 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -1.2432 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -1.1957 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6245 -0.0694 -0.1946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4804 2.4295 0.2177 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 9 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 5 1 0 M END
7,261
0.343095
1.172575
-2.228303
-4.906213
0.655794
5.562007
-10,402.15398
5,066
Nc1cc(Cl)ccc1Cl
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.4064 -0.0696 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7647 1.1678 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 1.2448 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 0.0882 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.1563 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -1.2183 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 -2.7972 -0.0046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.1561 0.0531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.8290 -0.0406 Cl 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 5 2 0 4 8 1 0 6 5 1 0 6 7 1 0 9 3 1 0 M END
7,262
1.634437
0.12192
-0.986328
-5.95113
-0.495247
5.455883
-32,838.553068
5,067
Nc1ccc(Cl)cc1N
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3839 -0.0540 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 1.1849 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6554 1.2769 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4253 0.0891 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 -1.1500 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 -1.2088 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 -2.7875 -0.0408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 0.2179 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 2.5040 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 3 9 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 4 1 0 M END
7,263
2.101395
2.623884
0.037244
-5.298057
0.130615
5.428671
-21,838.554397
5,069
Nc1cc(Cl)ccc1O
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3920 -0.0525 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 1.1879 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 1.2676 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4319 0.0964 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.1426 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -1.2021 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -2.7827 -0.0029 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 0.2109 0.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 2.4538 -0.0508 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 5 2 0 4 8 1 0 6 5 1 0 6 7 1 0 9 3 1 0 M END
7,265
1.173827
2.724853
-1.163651
-5.40146
0.016327
5.417787
-22,379.015602
5,071
Cc1ccc(C)c(O)c1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8892 0.0395 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 0.0460 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 1.2586 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4759 1.2795 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 0.0879 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 -1.1104 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1230 -1.1414 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7169 0.1367 -0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 2.4529 -0.4370 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 4 1 0 M END
7,267
-1.119496
0.809299
0.10706
-5.722554
0.187759
5.910313
-10,506.357793
5,072
CCOC(=O)C(=O)OCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.8089 0.8672 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -0.2311 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 -1.0752 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -0.6530 1.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6642 0.3549 1.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1477 -1.6618 2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -2.6718 2.9583 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -1.2367 3.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3413 -2.0800 4.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3455 -3.1735 4.5287 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 6 1 0 5 4 2 0 6 7 2 0 6 8 1 0 8 9 1 0 10 9 1 0 M END
7,268
-0.004815
0.005069
0.005488
-7.186527
-1.50479
5.681737
-14,573.531554
5,073
Cc1cc(C)c(C)cc1C
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9156 0.0879 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 0.0757 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1320 1.2765 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5205 1.3282 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2291 0.1181 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -1.0826 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.1344 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 -2.4649 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7297 0.1059 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 2.6587 -0.3798 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 8 1 0 7 2 1 0 9 5 1 0 10 4 1 0 M END
7,269
-0.000215
0.000005
-0.000986
-5.866775
0.291162
6.157936
-10,599.358869
5,074
Clc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7570 1.1656 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6346 1.2494 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.0755 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -1.1641 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6293 -1.2480 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 -0.0741 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -0.1170 -0.0325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 -2.8249 -0.0206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 0.1184 -0.0206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3760 2.8263 -0.0329 Cl 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 4 2 0 3 9 1 0 5 4 1 0 5 8 1 0 6 5 2 0 7 6 1 0 10 2 1 0 M END
7,270
-0.000011
-0.000021
-0.00001
-7.020537
-1.28982
5.730718
-56,344.383326
5,075
Oc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7514 1.1723 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 1.2641 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.0791 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 -1.1576 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6316 -1.2440 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 -0.0685 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1348 -0.1036 -0.0194 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3761 -2.8231 -0.0295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 0.1613 -0.0444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 2.4498 -0.0331 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 8 1 0 5 6 1 0 6 7 1 0 9 3 1 0 10 2 1 0 M END
7,271
-0.475501
2.283906
0.011989
-6.5008
-1.009542
5.491258
-45,884.967306
5,076
C[C@@H]1OC(=O)[C@@H](C)OC1=O
RDKit 3D 10 10 0 0 1 0 0 0 0 0999 V2000 1.4990 0.2414 0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5368 0.0247 -0.2606 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6739 -1.4500 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -2.3516 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -1.7074 -1.8909 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -0.6256 -2.7336 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7418 0.6390 -2.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 1.4209 -3.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1540 0.8472 -1.3894 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0745 -0.3547 -2.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 3 4 2 0 5 3 1 0 6 7 1 0 6 10 1 1 6 5 1 0 7 9 1 0 8 7 2 0 9 2 1 0 M END
7,272
2.203136
0.64207
0.8875
-7.673611
-0.492526
7.181085
-14,540.631784
5,077
C=CCOC(=O)C(=C)C
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9701 -0.9576 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1952 -1.2194 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -2.1952 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.2990 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5715 0.5788 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -0.5382 0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 0.2760 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 -0.3717 3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 0.1957 3.8528 C 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 M END
7,274
1.128775
-1.086564
0.220414
-7.151152
-1.001379
6.149773
-11,515.294879
5,078
C[C@@H]1O[C@@H]1[C@H]1CC[C@]2(C)O[C@H]2C1
RDKit 3D 12 14 0 0 1 0 0 0 0 0999 V2000 3.1357 -2.2994 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8886 -1.3241 0.0925 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7412 -1.1917 -1.3708 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1434 -0.2347 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8130 -2.0151 -2.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1530 -1.0601 -3.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 -1.7146 -4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5151 -2.7804 -4.9409 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5353 -3.7064 -3.8111 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5620 -3.3097 -2.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 -4.2235 -5.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -2.2697 -5.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 4 1 1 3 2 1 0 4 2 1 0 5 3 1 0 5 6 1 6 7 6 1 0 8 12 1 6 8 7 1 0 8 9 1 0 9 10 1 6 10 5 1 0 11 8 1 0 11 9 1 0 M END
7,275
1.005319
0.356775
1.299895
-6.723933
1.64901
8.372943
-14,721.716448
5,079
c1ccc([C@@H]2CO2)cc1
RDKit 3D 9 10 0 0 1 0 0 0 0 0999 V2000 0.7585 -0.3148 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6985 -0.2233 -0.1647 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1555 -1.1137 0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -0.8297 -1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -2.1793 -1.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -2.7239 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5655 -1.9283 -3.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7668 -0.5845 -3.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 -0.0400 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 2 3 1 0 2 4 1 6 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 M END
7,276
0.302498
1.140543
-1.367782
-6.5008
-0.201364
6.299436
-10,472.19392
5,081
BrCC(Br)CBr
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0029 -0.1873 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 0.6993 -1.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -0.0119 -2.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -1.3856 -2.6895 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 2.2568 -1.0840 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4833 0.6580 1.8700 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 M END
7,279
-0.613319
-0.819301
-1.210384
-7.700822
-1.461251
6.239571
-213,309.594287
5,082
ClC[C@H](Br)CBr
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 0.0218 0.1270 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7582 -0.9883 -0.7042 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2130 -2.3927 -0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -2.9767 1.3702 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8063 -0.6440 -2.6743 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 0.2042 -0.3370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 2 5 1 6 6 1 1 0 M END
7,280
1.482104
0.202076
0.380974
-7.932119
-1.414992
6.517127
-155,793.293012
5,083
OC[C@H](Br)CBr
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 -0.1783 -0.3621 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 0.5149 -1.2715 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0398 -0.0960 -2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 0.8151 -4.1317 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.4842 2.3254 -1.1034 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1789 0.1226 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 5 1 6 2 1 1 0 3 2 1 0 4 3 1 0 M END
7,281
-0.974261
-1.802539
0.365323
-7.676332
-0.952398
6.723933
-145,333.557511
5,086
CC[C@@H](C)C=O
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 3.2591 1.2456 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 -0.0459 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -1.3299 0.2711 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4696 -2.5796 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6762 -1.4960 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -1.5424 0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 6 5 3 1 0 5 6 2 0 M END
7,284
-2.26816
0.261393
-1.54864
-6.723933
-0.565997
6.157936
-7,395.278357
5,087
ClCC(Cl)CCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8709 -0.1535 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5944 1.1211 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 1.0134 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 0.6429 -2.7839 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 1.7449 -0.5014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -1.5653 -0.5529 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 2 1 1 0 3 2 1 0 4 3 1 0 6 1 1 0 M END
7,285
0.934013
1.172234
0.659244
-8.29403
-0.45443
7.8396
-40,760.627688
5,089
OC(CBr)CBr
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.0577 0.0522 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -0.7750 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -2.2242 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -3.2212 -2.7411 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -0.6564 -1.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2636 -0.5533 1.7564 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 4 3 1 0 5 2 1 0 M END
7,287
1.656485
1.200846
1.203284
-7.532111
-0.734707
6.797404
-145,333.651408
5,090
CCC(=O)CC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.3831 0.0541 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8892 0.0282 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 -0.1961 -1.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.3381 -2.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -0.2324 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -0.4570 -3.1117 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 M END
7,288
1.792337
0.29967
1.817084
-6.598761
-0.225854
6.372906
-7,395.650437
5,091
OC(CCl)CCl
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.9419 0.0597 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4714 0.7694 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0230 0.1821 -2.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8301 0.3299 -2.5101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 0.8327 -1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3050 -1.6493 0.2479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 4 3 1 0 5 2 1 0 M END
7,289
-0.597557
0.398765
0.42277
-7.820552
0.225854
8.046407
-30,301.062062
5,092
OC[C@H](O)CCl
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.2112 -0.0446 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -0.9985 -1.0387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9672 -2.4620 -0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -3.1995 0.6592 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -0.8323 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7930 1.2830 -0.2839 O 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 1 2 3 1 0 2 1 1 0 3 4 1 0 6 1 1 0 M END
7,290
0.347829
-1.381656
-0.698441
-7.151152
0.212249
7.363401
-19,841.334372
5,093
OC[C@H](O)CS
RDKit 3D 6 5 0 0 1 0 0 0 0 0999 V2000 1.2976 -0.1340 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 1.1351 -0.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3873 1.3207 -1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 2.8901 -2.7989 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 1.0439 -0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5560 -0.3750 1.2959 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 4 3 1 0 2 5 1 6 M END
7,291
1.302762
-0.986921
2.207373
-6.323926
0.862601
7.186527
-18,170.25148
5,094
CC/C(C)=N\O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 2.0530 -0.6625 -1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 0.1926 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 1.5513 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 2.5607 -0.5832 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 2.2544 -0.5751 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 1.7630 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 2 1 0 4 5 1 0 4 3 2 0 M END
7,292
0.338938
-0.492596
0.140519
-6.528011
0.42994
6.957951
-7,830.500901
5,095
CNC(=O)NC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.1228 0.4042 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 0.2279 0.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 -1.0024 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -1.8918 1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -1.1298 -0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2115 -2.2712 0.3241 C 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 M END
7,293
1.592201
2.597874
-1.873385
-6.519848
1.643568
8.163416
-8,268.965643
5,096
C=CC(=O)OC
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 1.4887 0.5204 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 0.0245 0.5839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 0.3557 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 1.0224 -1.4468 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 -0.2069 -0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3578 -0.0020 -1.9295 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 2 0 M END
7,294
0.571183
-0.797118
1.130852
-7.423266
-1.200022
6.223244
-8,339.410713
5,101
Clc1cccs1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -1.1696 0.0511 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 1.2175 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 0.9283 -0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.7947 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3417 -1.1141 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -1.8972 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 3 2 1 0 3 4 1 0 4 6 1 0 4 5 2 0 M END
7,299
-1.669736
0.676072
0.000961
-6.345695
-0.606814
5.738881
-27,554.035981
5,102
C[C@H]1CCCO1
RDKit 3D 6 6 0 0 1 0 0 0 0 0999 V2000 1.0839 -0.1327 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 0.0379 0.0539 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1211 1.1519 0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 0.6670 1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3660 -0.8618 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -1.1666 0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 0 M END
7,301
0.492568
1.515808
0.288571
-6.457262
2.391881
8.849142
-7,395.227714
5,103
O=C1CCCO1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.8223 -1.0580 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2195 0.4230 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 1.2045 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 2.3975 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 0.3442 -0.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 -1.0315 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 6 1 1 0 M END
7,302
-1.906525
-4.086087
-0.088838
-7.213738
0.397286
7.611024
-8,340.038332
5,105
Cn1cccc1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 0.9111 -0.0046 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3615 -0.0230 -0.0767 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 1.0839 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 0.6564 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -0.7670 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1448 -1.1549 -0.0739 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
7,304
-2.096608
0.057384
-0.008989
-5.412344
1.295262
6.707606
-6,788.63171
5,107
Cc1cc(Sc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
RDKit 3D 25 26 0 0 0 0 0 0 0 0999 V2000 1.6205 -2.1655 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -1.5790 1.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 -0.8718 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -0.3273 1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2399 -0.5057 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4046 -1.2282 3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 -1.7534 2.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -2.4592 3.7449 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 -1.4259 4.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -0.7932 5.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -2.9364 5.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1011 -0.7572 5.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 0.6660 0.2033 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 -0.0264 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8836 -1.3996 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 -1.9417 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2226 -1.0234 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0003 0.3607 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6948 0.8452 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1585 1.3039 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5025 -1.5159 0.7888 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4143 -3.4625 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3459 -3.7694 -0.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0482 -3.9879 1.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1034 -4.2437 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 6 2 0 6 9 1 0 7 6 1 0 7 8 1 0 9 11 1 0 9 12 1 0 9 10 1 0 13 14 1 0 13 4 1 0 14 19 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 21 1 0 18 20 1 0 19 18 2 0 22 16 1 0 22 24 1 0 23 22 1 0 25 22 1 0 M END
7,306
0.104962
-0.374682
0.256469
-5.145673
-0.057144
5.088529
-38,233.576897
5,111
CC(C)N(CCCl)C(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 3.3100 1.0489 1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9702 2.0994 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 3.5289 1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 1.8027 -0.4858 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8563 2.1499 -1.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9637 0.9713 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 1.3848 -3.5166 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 1.9243 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6800 0.7821 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 3.2888 -1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 8 1 0 M END
7,312
1.717632
0.247939
2.253295
-5.553844
0.88437
6.438214
-22,602.780201
5,112
CC(C)N(CCO)C(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 3.2064 -0.8087 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0030 0.5957 2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 0.5704 3.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8744 1.5886 1.7123 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 2.9390 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 3.0587 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9519 2.6364 -0.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3274 1.5039 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 1.7640 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 2.3933 3.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 8 1 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 10 1 0 9 8 1 0 M END
7,313
0.494076
-0.828473
2.529496
-5.700785
1.834047
7.534833
-12,143.070648
5,115
Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.6397 -0.0799 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -0.0080 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8761 1.1784 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 1.1780 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 -0.0285 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -1.2243 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8601 -1.2031 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4319 0.0363 -0.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 1.0133 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0276 -1.0791 -1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 2.5079 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 2.5946 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 3.4555 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 11 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 2 0 10 8 1 0 11 12 1 0 13 11 2 0 M CHG 2 11 1 12 -1 M END
7,319
-2.700839
-5.8838
-0.599746
-7.643678
-2.699369
4.944309
-18,085.306887
5,117
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3928 -0.0520 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 1.1766 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6413 1.3095 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 0.0972 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7674 -1.1491 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6116 -1.2185 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -2.5236 -0.0934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -2.5410 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -3.5254 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8495 0.0967 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4451 1.1891 -0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4312 -0.9832 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 2.5399 -0.0326 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 13 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 7 8 1 0 9 7 2 0 10 11 1 0 10 4 1 0 12 10 2 0 M CHG 4 7 1 8 -1 10 1 11 -1 M END
7,321
-1.495436
6.52785
0.233043
-6.88448
-2.802773
4.081708
-18,955.740366
5,118
O=C(O)c1cc(S(=O)(=O)O)ccc1O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4317 -0.0558 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 1.1805 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 1.2787 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 0.1382 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 -1.0985 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 -1.1918 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 -2.7852 0.0078 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -3.6866 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 -2.5636 0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 -3.3154 -1.5512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 0.1177 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -0.9205 0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 1.2862 -0.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 2.4921 -0.4467 O 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 11 1 0 6 5 1 0 6 7 1 0 7 9 2 0 7 8 2 0 10 7 1 0 11 12 2 0 13 11 1 0 14 3 1 0 M END
7,322
-2.111696
5.861795
-2.707539
-7.526669
-1.953777
5.572892
-30,471.898503
5,120
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5578 -0.2558 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 -1.3733 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -1.3265 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -0.1470 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 0.9803 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 0.9168 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8370 -0.0744 0.4894 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 1.3160 0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1155 -0.9750 1.6024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -0.7808 -0.9175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7678 -1.2175 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 -2.5901 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3562 -3.0455 -0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3943 -2.1164 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 -0.7469 -0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.3027 -0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0518 -2.6909 -0.9755 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7339 -3.7489 -0.9917 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 4 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 2 0 7 9 2 0 10 11 1 0 10 7 1 0 11 16 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 15 1 0 15 16 2 0 17 14 1 0 18 12 1 0 M END
7,327
-3.602048
0.493143
-1.907405
-6.827337
-1.548328
5.279009
-54,593.454724
5,121
CCO[PH]([S])(OCC)Oc1ccc(Cl)cc1Cl
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4482 0.1998 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.5277 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 1.2557 1.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 1.8654 0.4073 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 3.0072 -1.1425 S 0 0 0 0 0 1 0 0 0 0 0 0 5.6049 2.5586 1.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 1.9485 3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 2.8032 3.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7921 0.4426 0.2179 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 0.2112 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1154 0.0760 -0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1090 -0.2450 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7570 -0.4278 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4344 -0.3014 -2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4525 0.0129 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0069 -0.8317 -3.7361 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5615 0.2864 1.3663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 9 4 1 0 10 11 2 0 10 9 1 0 11 17 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 16 13 1 0 M RAD 1 5 2 M END
7,328
-2.230332
-2.80942
2.13099
-6.653184
-0.81362
5.839563
-61,894.183953
5,122
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8273 -1.3668 -1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4875 -1.1325 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1475 -1.0179 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8714 -1.1435 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -1.3680 -2.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 -1.4831 -2.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 -1.7707 -4.3352 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -0.9382 -0.4939 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1502 -2.6219 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 -3.2240 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4610 -4.5019 1.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -5.1720 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3944 -4.5663 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 -3.3002 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3146 -5.4105 -2.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -2.6433 2.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 -0.7812 1.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 17 1 0 4 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 13 1 0 M END
7,329
-3.848452
1.01339
2.460253
-6.030043
-1.19458
4.835463
-52,548.251357
5,123
O=C(C(Cl)Cl)N(CCO)Cc1ccc(Cl)cc1Cl
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.7006 3.2074 -3.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1329 3.3029 -2.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 2.5897 -1.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 1.7646 -2.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 1.6427 -4.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1040 2.3723 -4.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 2.2300 -6.1058 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 0.8119 -2.5878 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4169 2.7449 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 4.0672 -0.2863 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 4.2786 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 3.8340 0.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6296 4.7136 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 4.9985 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7571 4.7901 0.6661 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0772 6.3599 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6640 7.1157 2.0888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 7.4264 -0.8061 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 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 9 10 1 0 10 14 1 0 11 10 1 0 11 12 1 0 12 13 1 0 14 16 1 0 14 15 2 0 16 17 1 0 18 16 1 0 M END
7,330
-4.391577
-2.518763
0.187585
-6.898086
-1.0041
5.893986
-67,260.16568
5,124
COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-]
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.6211 -1.9316 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -0.5645 -1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2226 0.3582 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 1.7074 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.6976 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 2.3953 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7293 1.0679 1.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0166 0.0656 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4143 3.5392 1.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 4.6918 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5289 3.1830 2.3567 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3992 4.0061 3.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1816 5.3771 3.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0924 6.1040 4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2138 5.4962 4.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4258 4.1321 4.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 3.3915 3.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 2.1247 -1.9233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2902 1.5243 -2.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 3.0782 -2.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 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 1 0 10 9 2 0 11 12 1 0 12 13 2 0 12 17 1 0 13 14 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 4 1 0 19 18 1 0 20 18 2 0 M CHG 2 18 1 19 -1 M END
7,331
3.355777
-6.145111
3.777066
-6.108956
-2.236776
3.87218
-25,878.463594
5,126
Cc1ccccc1/N=C(/N)Nc1ccccc1C
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5839 -3.2394 3.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -4.4684 3.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -5.6974 3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 -6.8496 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -6.7723 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -5.5569 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3658 -4.4048 1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 -3.1513 1.0992 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 -2.8310 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 -1.6480 -0.4699 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9031 -0.5917 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3026 -0.6669 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1151 0.4278 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 1.6214 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.7073 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 0.6254 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 0.7346 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 -3.8655 -0.5085 N 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 7 2 0 7 2 1 0 8 7 1 0 9 8 1 0 10 11 1 0 10 9 2 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 15 2 0 18 9 1 0 M END
7,333
-0.664486
-2.02071
1.999197
-5.251797
-0.296604
4.955193
-20,302.545009
5,130
COc1cc([N+](=O)[O-])ccc1N
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.4907 -0.4652 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 0.0847 0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1223 -0.7670 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0907 -0.1323 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8284 -0.9204 2.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 -2.2922 3.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6646 -2.8835 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -2.1317 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -4.3179 2.3231 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -4.9690 3.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5797 -4.8102 1.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 1.2339 1.9983 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 9 1 0 7 6 2 0 8 7 1 0 9 10 1 0 11 9 2 0 12 4 1 0 M CHG 2 9 1 10 -1 M END
7,337
0.669754
6.301393
-1.957474
-5.847727
-1.896634
3.951093
-16,507.306991
5,131
C/C=C/c1ccc(O)c(OC)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8585 -0.1752 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 0.0315 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2252 -0.9582 -0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6706 -0.8517 -0.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 0.3862 -1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7011 0.4288 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 -0.7621 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8142 -1.9838 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4367 -2.0230 -0.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 -0.7067 -1.5244 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4594 1.5656 -1.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 2.8236 -1.3335 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 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 10 7 1 0 11 12 1 0 11 6 1 0 M END
7,338
-0.927374
2.610422
0.052189
-5.181048
-0.432661
4.748387
-14,659.004931
5,132
O=P(O)(O)OC[C@H]1O[C@H](O[P@@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 0.3792 2.5558 -2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6600 1.8144 -2.0926 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1424 2.0960 -2.4256 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7453 2.5257 -1.0531 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7165 1.9341 -0.0721 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4904 2.1378 -0.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 0.5017 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.3928 1.0989 P 0 0 1 0 0 0 0 0 0 0 0 0 -0.9961 0.2058 2.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0647 -1.7796 1.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 -0.8926 0.3744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 -1.9251 -0.8643 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -2.1035 -0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -3.3293 -0.3438 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 -1.4182 -2.1415 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 2.1317 -0.8841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 0.9479 -2.9275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 2.0958 -2.5741 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3672 0.7574 -3.1437 P 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 -0.0198 -3.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 1.3405 -4.2551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 -0.0663 -2.0966 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 2 1 1 6 2 6 1 0 3 2 1 0 3 4 1 0 4 16 1 1 4 5 1 0 5 7 1 6 6 5 1 0 8 7 1 0 8 9 2 0 8 10 1 1 11 8 1 0 12 13 1 0 12 14 1 0 12 11 1 0 15 12 2 0 3 17 1 1 19 18 1 0 19 22 2 0 20 19 1 0 21 19 1 0 M END
7,339
-2.16069
-0.021599
-2.103997
-7.499458
-0.005442
7.494015
-61,927.744429
5,134
CCC[C@@H](C)C(=O)O
RDKit 3D 8 7 0 0 1 0 0 0 0 0999 V2000 1.0208 -0.3526 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -0.0227 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 0.2772 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 0.6360 0.7967 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3943 1.1297 2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -0.5663 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -1.7193 0.4776 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6778 -0.2680 -0.4002 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 5 1 1 6 7 2 0 6 4 1 0 8 6 1 0 M END
7,341
-0.333486
4.001021
0.232968
-7.279046
0.26395
7.542996
-10,512.525308
5,135
CCOC(=O)C(C)C
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.8646 -1.8564 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -0.9518 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -1.5643 -0.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -1.4063 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 -0.7734 -0.3345 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 -2.1489 -2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2084 -1.6091 -2.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -3.6617 -2.0169 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 2 0 6 8 1 0 6 4 1 0 7 6 1 0 M END
7,342
-1.398455
-0.89023
-0.343189
-7.191969
0.42994
7.621909
-10,512.726612
5,138
CC(=O)N[C@@H](C)C(=O)O
RDKit 3D 9 8 0 0 1 0 0 0 0 0999 V2000 0.9236 0.1859 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 -0.3042 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3882 -1.8394 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 -2.5373 0.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5583 -2.3343 -0.5786 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 0.1033 -1.7221 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 0.1828 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5461 -0.1973 -1.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 0.7665 -3.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 6 3 4 2 0 5 3 1 0 6 2 1 0 7 8 2 0 7 6 1 0 9 7 1 0 M END
7,345
-1.5606
4.915076
-2.703197
-6.936182
-0.165989
6.770193
-12,963.743518
5,139
CC(C)C(=O)OC(=O)C(C)C
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 2.3813 -2.6246 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -1.2367 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9430 -0.1110 -1.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 -1.2120 0.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 -0.5682 1.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -2.1211 0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -1.9500 1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8895 -0.8735 2.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -3.2935 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2171 -3.1043 3.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9505 -4.1144 2.9651 C 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 6 1 0 4 5 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 11 1 0 9 10 1 0 M END
7,346
0.598339
-3.02235
-2.056037
-7.273603
-0.683006
6.590597
-14,666.527667
5,140
CN(C)C(=S)SC(=S)N(C)C
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 3.3781 -2.1790 2.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.5766 2.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9458 -2.5935 3.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0006 -3.0097 0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 -3.4119 0.1836 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 -3.0190 -0.1511 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -4.4758 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9692 -5.4196 1.7093 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 -4.7279 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8218 -3.9132 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -5.9150 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 2 0 6 7 1 0 6 4 1 0 7 8 2 0 9 11 1 0 9 7 1 0 10 9 1 0 M END
7,347
4.768222
2.079725
0.615648
-5.499421
-1.257166
4.242255
-41,903.267625
5,141
CCCCCCCCCCCC(=O)N(C)CC(=O)O
RDKit 3D 19 18 0 0 0 0 0 0 0 0999 V2000 4.3256 -5.4638 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -6.0064 0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -5.0146 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 -4.9350 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4075 -4.3548 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9250 -2.8956 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6949 -2.2752 -2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8863 -1.5014 -3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1526 -2.3230 -3.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2458 -1.4997 -4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5221 -2.2965 -4.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3153 -2.6273 -3.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1014 -2.0604 -2.3795 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2755 -3.6374 -3.5275 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0941 -3.9064 -2.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8154 -4.1373 -4.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4045 -5.5832 -5.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9156 -6.2044 -6.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4150 -6.0882 -4.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 10 1 0 11 12 1 0 12 13 2 0 14 12 1 0 14 15 1 0 16 14 1 0 17 16 1 0 17 19 1 0 18 17 2 0 M END
7,348
0.353573
2.159657
0.668337
-6.985163
-0.008163
6.976999
-23,660.69527
5,142
CCCCCCCC/C=C/CCCCCCCC(=O)N(C)CCS(=O)(=O)O
RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 11.7636 13.5712 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4939 12.8524 -0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8204 11.4759 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3878 11.5253 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6962 10.1584 -1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4665 9.3843 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5275 8.3190 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2744 6.9108 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 6.8205 -2.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 6.1879 -2.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1138 6.0854 -4.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3495 6.7114 -4.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3470 6.5590 -6.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5838 7.1714 -7.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6590 6.9508 -8.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5390 7.5912 -9.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5445 9.1235 -9.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4392 9.7184 -10.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5992 9.0032 -10.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4043 11.0919 -10.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3314 11.6558 -11.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3998 11.9894 -9.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6357 12.2701 -10.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2985 13.3687 -12.2738 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8228 12.6304 -13.4451 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5757 14.5351 -11.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 13.8580 13.8011 -12.5981 O 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 1 0 6 7 1 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 15 1 0 18 17 1 0 19 18 2 0 20 18 1 0 20 22 1 0 21 20 1 0 23 22 1 0 24 26 2 0 24 23 1 0 25 24 2 0 27 24 1 0 M END
7,349
3.730419
0.258246
2.235874
-6.391954
0.506132
6.898086
-42,958.820943
5,143
C[C@@H](CCN(C)C)N(C)C
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.7284 1.1453 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.1395 -1.2364 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6481 -1.2880 -0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -2.3572 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -3.6882 -1.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 -4.5836 -2.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 -4.2763 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 0.5010 -2.5731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 0.7332 -2.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2976 1.5790 -3.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 4 5 1 0 4 3 1 0 5 7 1 0 6 5 1 0 8 2 1 0 9 8 1 0 10 8 1 0 M END
7,350
0.399368
0.593105
0.199357
-5.485815
2.119767
7.605582
-11,602.186844
5,144
CC(C)COC(=O)C(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 1.6369 1.1962 -1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.5719 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2191 0.3037 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -0.7041 -1.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4731 -1.3070 -1.8428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4458 -0.8624 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2738 -0.0058 -3.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7691 -1.5612 -2.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6830 -1.5108 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -0.9145 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 2 1 0 6 8 1 0 6 5 1 0 7 6 2 0 8 10 1 0 9 8 1 0 M END
7,351
-0.25714
-0.74548
1.388655
-7.19469
0.421776
7.616467
-12,652.307118
5,145
C=C(C)C(=O)OCC(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 -0.3847 -0.4532 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -0.7634 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 -2.2688 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0688 0.0328 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -0.1830 0.7446 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 0.6051 1.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9238 1.4643 2.2399 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0159 0.3210 2.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8088 -0.6271 1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.1779 3.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 0 4 2 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 10 1 0 9 8 2 0 M END
7,352
0.509506
-1.300398
-0.708691
-7.254555
-1.02859
6.225965
-12,618.841126
5,147
C=C(C)C(=O)OCCCC
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 0.5444 0.8621 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 0.3810 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 -0.8585 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 -1.3214 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1047 -2.4308 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7858 -3.6667 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 -3.8751 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 -4.7602 1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7710 -4.4925 2.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8384 -6.1499 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 5 1 0 6 5 1 0 6 8 1 0 7 6 2 0 8 9 2 0 10 8 1 0 M END
7,354
0.455238
0.865497
1.275137
-7.235507
-1.001379
6.234128
-12,618.813263
5,151
CCC(C=O)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 2.9529 0.8550 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1790 0.3087 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4407 -1.2136 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.7308 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6033 -3.2561 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 -1.5263 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8757 -2.2387 1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 6 1 0 4 3 1 0 5 4 1 0 6 7 2 0 M END
7,359
-0.931437
1.453934
-2.135096
-6.699443
-0.563276
6.136167
-8,465.048324
5,152
OC[C@H]1CCCO1
RDKit 3D 7 7 0 0 1 0 0 0 0 0999 V2000 -0.6953 -1.0496 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 0.2014 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2215 1.2070 -0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0031 0.4394 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6924 -0.9561 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.9839 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9553 2.7832 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 3 6 1 6 7 6 1 0 M END
7,360
-1.532602
-2.503955
0.744291
-6.66951
2.166026
8.835537
-9,441.721345
5,153
OCc1ccco1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.2613 0.0827 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 1.0797 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.5780 0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -0.7792 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 -1.1273 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -1.5331 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -1.6019 1.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 6 1 0 4 3 1 0 5 1 1 0 5 4 2 0 6 7 1 0 M END
7,361
-0.96795
1.10442
-0.814227
-6.133446
0.209528
6.342974
-9,375.559784
5,154
O=Cc1ccco1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.2235 0.0259 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3403 1.0685 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 0.6217 0.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -0.7501 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -1.1555 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1411 -1.4729 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 -2.6877 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 1 1 0 5 4 2 0 6 4 1 0 7 6 2 0 M END
7,362
-2.311548
2.760153
0.086408
-6.745702
-1.689827
5.055875
-9,342.975272
5,158
CC(C)(C)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9153 0.3196 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 0.0502 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 -0.2799 -1.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 1.3325 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 -1.0920 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4309 -2.2895 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8498 -3.3072 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7404 -3.1524 2.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -1.9664 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7917 -0.9559 2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 10 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 10 9 1 0 M END
7,366
-0.096
0.229418
-0.1746
-6.400118
0.125172
6.52529
-10,598.93083
5,159
ClC(Cl)(Cl)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4384 -0.0845 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 1.1660 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 1.2728 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3557 0.1213 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -1.1385 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -1.2383 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 0.1696 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 1.8419 -0.2247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5864 -0.6453 1.3070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -0.7168 -1.6292 Cl 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 9 1 0 8 7 1 0 10 7 1 0 M END
7,367
-2.783439
0.002878
0.118327
-7.172921
-1.300704
5.872217
-44,907.633433
5,161
O=S(=O)(O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4007 -0.0723 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 1.1679 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -1.2540 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 1.2351 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -1.2030 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 0.0448 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5409 0.2147 1.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6625 -1.1613 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5200 1.3813 -0.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1397 0.1208 -0.2136 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 4 2 0 6 5 1 0 8 10 2 0 9 10 2 0 10 6 1 0 10 7 1 0 M END
7,371
-3.556239
-1.222148
2.013168
-7.537554
-1.281656
6.255897
-23,294.017333
5,162
Cl[Si](Cl)(Cl)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.4373 -0.0668 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.1745 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 1.2433 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 0.0678 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -1.1764 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6837 -1.2412 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.1577 -0.1828 Si 0 0 0 0 0 4 0 0 0 0 0 0 4.0509 0.2043 1.7138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9978 -1.4891 -1.1632 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8343 1.8668 -1.1735 Cl 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 7 1 0 10 7 1 0 M END
7,372
-3.464371
-0.168021
0.154775
-7.387891
-1.278935
6.108956
-51,753.185499
5,163
Oc1cc[c]cc1.[O][As](O)O
RDKit 3D 11 10 0 0 0 0 0 0 0 0999 V2000 -0.8975 1.1603 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 1.2398 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2599 0.0708 -0.0613 C 0 0 0 0 0 3 0 0 0 0 0 0 0.6341 -1.1787 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -1.2614 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 -0.0914 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -0.1079 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 0.1592 0.0981 As 0 0 0 0 0 3 0 0 0 0 0 0 3.9182 0.1765 1.5447 O 0 0 0 0 0 1 0 0 0 0 0 0 3.6619 -1.2484 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 1.6038 -0.8503 O 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 9 1 0 10 8 1 0 11 8 1 0 M RAD 2 3 2 9 2 M END
7,373
-2.417637
-1.451422
-0.897176
-6.66951
-0.748313
5.921197
-75,358.005832
5,167
Nc1cccc(S(N)(=O)=O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.4501 1.0265 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7698 1.2089 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3363 0.1794 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6395 -1.0346 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -1.1861 0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1483 -0.1770 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -2.7417 -0.0661 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -3.7705 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -2.8954 1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4406 -2.4883 -1.4332 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 0.3352 -1.0053 N 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 5 1 0 7 9 2 0 8 7 2 0 10 7 1 0 11 3 1 0 M END
7,377
0.596204
3.799434
-3.392122
-5.913034
-0.783688
5.129346
-24,259.616703
5,169
Cc1cc(C(C)(C)C)ccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9235 0.2475 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 0.1659 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1774 1.3104 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 1.2281 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2092 0.0094 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -1.1632 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 -1.0459 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2488 -2.4938 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0137 -2.8477 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -3.6617 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 -2.3565 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 2.5414 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 12 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 6 1 0 8 9 1 0 10 8 1 0 11 8 1 0 M END
7,379
-1.382815
-0.762815
-0.292228
-5.638199
0.185037
5.823236
-13,715.549144
5,171
CC(C)(C)c1ccc(O)c(O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0072 -0.0270 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5549 -0.0416 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0314 -1.4490 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0457 0.9547 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 0.3381 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -0.6406 2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 -0.2979 3.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9195 1.0419 3.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 2.0217 2.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3020 1.6716 1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 1.3771 5.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 -1.2082 4.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 5 1 0 3 2 1 0 4 2 1 0 5 10 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 12 1 0 8 11 1 0 9 8 2 0 10 9 1 0 M END
7,381
-0.466088
-2.395138
-0.800071
-5.47221
0.269393
5.741602
-14,692.389897
5,173
Cc1cc(S(=O)(=O)O)ccc1N
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9386 -0.0612 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4397 -0.0592 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 1.1563 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 1.1434 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 -0.0430 0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5593 -1.2353 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.2417 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 -2.7574 -0.1931 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 -2.6550 0.5341 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 -3.8713 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8480 -2.7561 -1.8029 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 2.3457 0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 12 1 0 3 4 1 0 5 4 2 0 6 5 1 0 7 2 1 0 7 6 2 0 8 6 1 0 8 10 2 0 8 9 2 0 11 8 1 0 M END
7,384
-2.165356
5.555835
-2.1224
-6.108956
-0.699333
5.409623
-25,870.270026
5,174
Nc1cc(S(=O)(=O)O)ccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.3829 -0.0940 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 1.1568 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 -1.1412 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 -1.2251 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 0.1079 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 1.2601 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 0.2578 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2924 2.4555 0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5051 -3.0419 -1.7307 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -3.8546 0.3383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 -2.7435 0.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3334 -2.8304 -0.0979 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 5 1 0 3 4 2 0 4 1 1 0 5 7 1 0 5 6 2 0 6 8 1 0 6 2 1 0 9 12 1 0 12 4 1 0 12 10 2 0 12 11 2 0 M END
7,385
2.935142
4.221731
-2.68245
-5.834121
-0.783688
5.050433
-26,847.052872
5,175
O=[N+]([O-])c1cccc(C(F)(F)F)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.7872 1.1712 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 1.2557 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 0.0931 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7575 -1.1592 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6295 -1.2147 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -0.0691 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 -2.5341 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -3.5269 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 -2.5567 -0.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 0.1540 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 1.4219 -0.1424 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -0.5101 0.8587 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.4194 -1.3068 F 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 5 1 0 7 9 1 0 8 7 2 0 10 11 1 0 10 3 1 0 10 12 1 0 13 10 1 0 M CHG 2 7 1 9 -1 M END
7,386
-0.382706
3.829162
0.216924
-8.05457
-2.77284
5.28173
-21,055.754
5,177
Cc1ccc(C(C)(C)C)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8291 0.0628 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3288 0.1074 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 1.2522 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 1.2827 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1588 0.1691 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -0.9778 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 -1.0087 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 0.1622 -0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3823 -0.1383 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0650 -0.9318 -1.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 1.5120 -1.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 5 1 0 8 9 1 0 10 8 1 0 11 8 1 0 M END
7,390
-0.04227
-0.038637
-0.021916
-6.147052
0.182316
6.329368
-11,668.826246
5,179
CC(C)(C)C1CCC(=O)CC1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 3.2710 1.2652 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3768 0.0302 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 0.5457 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.7257 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 -0.8282 0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -2.1916 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -3.3829 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3057 -3.4811 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 -4.5304 0.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 -2.1705 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 -1.0430 0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 5 1 0 4 2 1 0 5 11 1 0 5 6 1 0 7 6 1 0 8 7 1 0 8 9 2 0 10 8 1 0 10 11 1 0 M END
7,392
-1.587622
2.86828
-0.354032
-6.315762
-0.255787
6.059975
-12,711.311472
5,180
CC(C)(C)c1ccc(O)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0491 0.0060 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 0.1189 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 1.4801 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 0.0904 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.0620 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -0.8992 -2.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -1.9916 -3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -3.2897 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -3.4826 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -2.3834 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 -4.4031 -3.2796 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 10 2 0 5 2 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 11 8 1 0 M END
7,393
0.297287
0.972618
-0.862686
-5.752487
0.081634
5.834121
-12,645.657722
5,182
O=S(=O)(Cl)c1ccc(Br)cc1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7987 1.0686 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 1.1793 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3579 0.0645 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -1.1593 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.2734 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 -0.1568 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 -0.2950 -0.0502 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 -1.4122 0.7981 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7482 1.0324 0.0818 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -0.9116 -2.0584 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 0.2183 0.0248 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 11 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 7 9 2 0 7 8 2 0 10 7 1 0 M END
7,396
3.799384
0.259652
-0.114486
-7.616467
-2.644947
4.97152
-103,775.885929
5,184
CC(C)(C)c1ccc(C(=O)O)cc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.2721 -1.2843 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -0.1990 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -0.4022 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 -0.3829 1.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 1.2236 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4388 2.3378 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7239 3.6376 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 3.8793 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 2.7827 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 1.4791 -1.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 5.3027 -1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 6.2303 -0.8285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 5.5316 -2.8683 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 5 2 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 11 8 1 0 11 12 2 0 13 11 1 0 M END
7,403
-0.689767
-5.270536
-0.776738
-6.963393
-1.270772
5.692622
-15,729.987705
5,185
O=C1CC[C@@H](C(=O)O)N1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 -0.7887 -1.0818 0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 0.3519 0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 1.2282 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 2.4379 -0.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 0.3680 -0.5275 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 -1.0211 -0.1188 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2140 -2.0266 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4988 -3.1672 -0.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 -1.5531 -2.4438 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 6 1 0 5 3 1 0 6 1 1 0 7 8 2 0 6 7 1 6 9 7 1 0 M END
7,405
-1.070199
0.887008
1.464868
-7.189248
-0.171432
7.017816
-12,930.594081
5,186
CC(C)c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.0865 -0.5372 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 0.0304 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 -1.1018 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8834 1.0334 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1262 2.3740 -0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 3.3048 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 2.9076 -3.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 1.5743 -3.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0003 0.6497 -2.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 M END
7,406
-0.068388
-0.174792
0.193601
-6.413723
0.122451
6.536175
-9,529.245501
5,189
C[C@H](O)c1ccccc1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 2.6747 -0.4019 -1.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 0.0440 0.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9945 1.4410 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 2.5664 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 3.8473 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0508 4.0202 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 2.9016 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 1.6218 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 0.0407 0.3415 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 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 7 1 0 M END
7,409
0.459252
-1.36269
-0.853532
-6.400118
0.122451
6.522569
-10,505.969302
5,190
CC(=O)c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3422 -0.6483 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 0.2901 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 1.4358 -0.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 -0.2147 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0817 0.6667 1.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8694 0.2504 2.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -1.0551 3.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 -1.9402 2.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -1.5224 1.7413 C 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 9 2 0 4 5 1 0 5 6 2 0 6 7 1 0 8 7 2 0 9 8 1 0 M END
7,410
0.183059
-2.617843
1.448609
-6.723933
-1.474857
5.249076
-10,473.554285
5,193
O=C(O)C1CCCCC1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.1206 0.9718 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 1.4384 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2749 0.5394 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.9549 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 -1.4176 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4711 -0.4993 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7412 -1.2309 1.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 -1.6703 2.4158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 -0.9560 2.7263 O 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 7 1 0 5 6 1 0 5 4 1 0 7 8 2 0 7 9 1 0 M END
7,413
-2.317786
1.520449
-2.930445
-7.213738
0.23946
7.453198
-11,549.503156
5,196
O=[N+]([O-])c1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -1.3833 -0.0764 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 1.1659 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6309 1.2490 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 0.0719 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -1.1775 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6201 -1.2438 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 0.1510 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3496 1.2645 -0.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4745 -0.9010 -0.0485 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 7 9 1 0 8 7 2 0 M CHG 2 7 1 9 -1 M END
7,416
-4.568753
-0.246064
0.17745
-7.591976
-2.427256
5.164721
-11,884.588623
5,198
Cc1cccc(C(=O)O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.9564 -0.1006 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 -0.0998 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 1.1012 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 1.1025 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2735 -0.1020 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5695 -1.3143 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 -1.2997 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 -2.6503 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -3.6544 -0.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5580 -2.6996 0.0240 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 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 M END
7,418
-0.608219
4.592877
1.355728
-7.07496
-1.300704
5.774256
-12,520.748266
5,200
O=C(O)c1cccc(O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.8325 1.1585 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.2875 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 0.1385 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7549 -1.1260 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 -1.2453 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 -0.0970 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -2.4499 -0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8518 0.1836 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -0.7257 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 1.3194 0.2762 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 5 1 0 8 3 1 0 8 10 1 0 9 8 2 0 M END
7,420
-3.069725
1.055549
1.243241
-6.601482
-1.395944
5.205538
-13,497.602266
5,201
CN(C)c1cccc(O)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 2.2419 -0.6667 1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 0.3588 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5452 1.7388 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0729 0.0016 -1.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 0.9874 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0900 0.6277 -3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2379 -0.7131 -3.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -1.6843 -2.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 -1.3531 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5301 1.5715 -4.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 2 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 4 1 0 10 6 1 0 M END
7,421
-0.89663
1.323075
2.650236
-5.004174
0.503411
5.507584
-12,011.966796
5,203
Nc1cccc([N+](=O)[O-])c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7599 1.1548 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 1.2313 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4116 0.0675 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -1.1737 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 -1.2146 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 -0.0741 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 -2.5301 -0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -3.5261 -0.2555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 -2.5581 -0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 0.1398 -0.0669 N 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 9 1 0 7 5 1 0 8 7 2 0 10 3 1 0 M CHG 2 7 1 9 -1 M END
7,423
3.567884
4.286963
-0.915434
-6.136167
-2.244939
3.891228
-13,390.857588
5,204
O=C(O)c1cc(O)cc(O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7418 1.1843 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 1.1906 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -0.0087 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -1.2213 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 -1.2435 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.0414 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7827 0.0063 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -2.4286 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4530 2.4638 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6013 2.5273 -0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8203 3.5797 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 4 2 0 3 2 1 0 4 5 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 4 1 0 9 2 1 0 9 11 1 0 10 9 2 0 M END
7,424
-2.743033
-3.331281
1.025036
-6.383791
-1.341521
5.04227
-15,544.352655
5,205
O=C(O)c1cc(O)[nH]c(=O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.7417 1.1809 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 1.2020 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 0.0059 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -1.1844 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6383 -1.2081 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 -0.0671 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -0.2069 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -2.4169 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 2.4916 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5595 2.5487 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 3.6042 0.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 2 0 2 3 1 0 3 4 2 0 4 8 1 0 5 4 1 0 6 5 1 0 7 6 2 0 9 2 1 0 9 11 1 0 10 9 2 0 M END
7,425
1.498945
-3.123494
1.230325
-6.247734
-2.021806
4.225928
-15,981.227512
5,206
Cc1cc(C)cc([N+](=O)[O-])c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9439 0.0537 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 0.0769 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 1.2869 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 1.3417 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.1394 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5711 -1.0616 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 -1.1172 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -2.3250 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5589 -2.2562 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 -3.3774 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2905 2.6640 -0.1009 C 0 0 0 0 0 0 0 0 0 0 0 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 8 1 0 6 7 1 0 8 10 1 0 9 8 2 0 11 4 1 0 M CHG 2 8 1 10 -1 M END
7,426
-2.562456
4.265044
-0.010649
-7.028701
-2.274872
4.753829
-14,024.407487
5,207
OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -0.1121 4.5387 -3.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 3.0203 -3.0504 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9234 2.2747 -4.1413 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0090 0.7848 -3.8161 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5861 0.5835 -2.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8029 1.4113 -1.3915 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7462 2.7722 -1.7745 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 0.8268 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 1.1447 -0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3122 0.0059 -0.1031 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1525 0.1173 1.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2382 0.2475 2.4153 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1539 1.3281 2.2407 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4636 1.1678 0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.7861 2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 3.6634 2.2664 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 -1.0103 2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 1.2676 1.1221 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -1.2447 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 -0.7777 -2.0262 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 0.0889 -4.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3746 2.4698 -5.4574 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 4.9025 -4.4002 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 7 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 20 1 1 5 6 1 0 6 8 1 6 7 6 1 0 9 8 1 6 9 10 1 0 9 14 1 0 10 19 1 1 10 11 1 0 11 12 1 0 12 17 1 6 13 12 1 0 13 15 1 6 14 13 1 0 16 15 1 0 11 18 1 6 4 21 1 6 3 22 1 6 23 1 1 0 M END
7,427
1.298177
-1.185664
-5.122155
-6.699443
0.734707
7.43415
-35,317.088556
5,209
O=[N+]([O-])c1cc(Br)c(O)c(Br)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6944 1.2115 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 1.1857 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.0065 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -1.1948 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7087 -1.2251 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.0094 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 0.0109 -0.2105 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.4286 -2.3561 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 -2.8643 0.1939 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.4366 2.4529 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 3.4930 -0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 2.3941 0.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
7,429
-0.500847
-3.73898
0.090024
-7.202854
-2.691206
4.511648
-153,976.256606
5,210
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6878 1.2083 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 1.1927 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4143 -0.0037 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.1958 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6994 -1.2471 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3654 0.0033 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 0.0095 -0.2437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 -2.4261 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -2.7111 0.1545 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 2.4575 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 3.4975 -0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 2.4100 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 2 3 1 0 4 3 2 0 4 9 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
7,430
-2.797116
-4.784337
0.450682
-6.615088
-2.405486
4.209601
-38,403.326729
5,212
O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6902 1.1747 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 1.1598 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -0.0581 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6662 -1.2402 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -1.2609 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -0.0325 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -0.0159 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 1.0816 -0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4272 -1.1019 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 -2.5275 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6217 -2.4762 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 -3.5538 0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3855 2.4927 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 3.5401 -0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 2.4487 -0.0146 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 4 10 1 0 5 4 2 0 6 5 1 0 7 9 1 0 7 6 1 0 8 7 2 0 10 12 1 0 10 11 2 0 13 15 1 0 13 2 1 0 14 13 2 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END
7,432
0.808448
0.457758
-0.002668
-8.808325
-3.556528
5.251797
-33,039.329272
5,213
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.8372 0.9989 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 1.0248 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2755 -0.1769 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -1.3820 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 -1.4389 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 -0.2263 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -0.2486 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 0.8338 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5118 -1.3487 0.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -2.6455 -0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 -2.5576 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7073 -3.6918 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.3789 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 3.3753 0.2584 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5005 2.4362 -0.5677 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 10 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 9 1 0 8 7 2 0 10 12 1 0 11 10 2 0 13 2 1 0 13 14 2 0 15 13 1 0 M CHG 4 7 1 9 -1 10 1 12 -1 M END
7,433
2.072827
-0.576329
-1.251278
-8.348453
-3.551086
4.797367
-22,580.028075
5,215
COC(=O)c1cccc(C)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8873 -0.0489 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 0.0434 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0465 1.2813 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 1.3621 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 0.2039 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.0438 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1683 -1.1141 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -2.3266 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 -3.4291 -0.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6505 -2.1378 -0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4306 -3.3370 -0.6663 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 6 5 1 0 6 7 2 0 7 2 1 0 8 6 1 0 9 8 2 0 10 8 1 0 11 10 1 0 M END
7,435
0.513582
1.56332
0.052211
-6.699443
-1.09934
5.600103
-13,590.641758
5,216
CNCC(=O)c1ccc(O)c(O)c1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 4.9008 -3.3311 -1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -1.9943 -1.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 -0.9426 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 0.4589 -1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 1.1243 -0.8509 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 1.0044 -2.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8779 2.3371 -3.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4317 2.9157 -4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 2.1805 -5.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 0.8602 -4.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 0.2744 -3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 2.7557 -6.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 4.2079 -4.6453 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 5 2 0 6 4 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 6 1 0 12 9 1 0 13 8 1 0 M END
7,436
-0.164981
0.004875
-0.322888
-5.88038
-1.300704
4.579676
-17,142.59159