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
4,534
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.9612 -0.3162 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 -0.4083 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 -0.5071 1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.5119 2.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.4185 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 -0.3270 0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3646 -0.3093 0.2005 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 1.2036 -0.0873 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2583 1.8556 1.1983 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 1.8579 -1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5733 0.6367 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 0.4311 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8671 -0.0072 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9686 -0.2274 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8870 -0.0129 -2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6761 0.4254 -2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4917 -0.7774 -2.4829 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 -0.6293 2.6756 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 18 1 0 3 4 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 9 2 0 10 8 2 0 11 8 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 17 14 1 0 M END
6,635
-2.19169
-2.028808
-0.963721
-6.832779
-1.717038
5.11574
-54,593.555488
4,535
O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.9540 -0.9422 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 -0.1554 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 0.1505 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7359 -0.3463 -0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 -1.1268 -1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -1.4244 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.0436 -0.3264 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.0778 -1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.2433 0.4467 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -1.2873 0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 -1.3642 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2025 -2.0076 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5769 -2.1473 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1632 -1.6385 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4027 -0.9897 2.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -0.8490 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8952 -1.8193 1.2776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 7 9 2 0 7 10 1 0 8 7 2 0 10 11 1 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 17 1 0 14 15 2 0 16 15 1 0 M END
6,636
-4.408815
-1.938171
0.89807
-6.732097
-1.450367
5.28173
-42,087.359734
4,537
Cc1ccc(S(=O)(=O)OCCCl)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6283 -0.5276 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.4127 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 0.4223 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 0.5172 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5671 -0.2362 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 -1.0669 0.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7897 -1.1477 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 -0.1155 -0.8909 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5621 1.0995 -1.6625 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -0.4149 0.2994 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 -1.4095 -1.9145 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7416 -1.7595 -2.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -2.9136 -3.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -4.4442 -2.5116 Cl 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 10 2 0 9 8 2 0 11 8 1 0 12 11 1 0 13 14 1 0 13 12 1 0 M END
6,639
-3.142153
-0.38004
-1.100159
-7.28993
-1.186416
6.103514
-39,009.604915
4,540
CCCCOS(=O)(=O)c1ccccc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.7081 -0.2423 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.0445 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5642 -1.3495 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 -2.1420 -2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3410 -2.3766 -2.1839 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9239 -3.2102 -3.4732 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3791 -4.5681 -3.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7690 -2.3882 -4.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6396 -3.2388 -2.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1011 -4.2941 -2.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4439 -4.3125 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3016 -3.2907 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8249 -2.2464 -3.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4843 -2.2146 -3.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 4 3 1 0 6 7 2 0 6 9 1 0 6 5 1 0 8 6 2 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 M END
6,642
1.800061
1.362295
2.999897
-7.398776
-1.137436
6.26134
-27,573.143109
4,541
CCC(C)(C)c1ccc(O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0193 -0.0081 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.2020 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 -0.9381 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -0.5410 2.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4367 -2.2347 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7251 -1.1180 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 -0.0456 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -0.1668 1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5478 -1.3852 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -2.4682 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 -2.3267 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9030 -1.5710 0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 3 1 0 6 3 1 0 6 7 2 0 8 7 1 0 9 8 2 0 10 11 2 0 10 9 1 0 11 6 1 0 12 9 1 0 M END
6,643
-0.025734
1.328701
0.385025
-5.755208
0.057144
5.812352
-13,715.384468
4,543
COS(=O)(=O)c1ccc(C)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 0.9138 -0.0648 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 0.0173 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 1.2331 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 1.3204 -0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1426 0.1691 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 -1.0561 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1222 -1.1217 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8889 0.2675 -0.8928 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2897 -0.8251 -1.7799 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2573 1.6462 -1.2163 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4218 -0.0723 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8611 -0.0848 0.7692 C 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 5 1 0 8 11 1 0 9 8 2 0 10 8 2 0 11 12 1 0 M END
6,645
-2.890833
-0.691609
2.737829
-7.230065
-1.096619
6.133446
-25,433.562098
4,544
CC(C)(N)[C@H]1CC[C@@](C)(N)CC1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 0.6483 0.0940 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 0.1024 0.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7957 -1.2783 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.6590 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -0.6071 -2.5487 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8643 0.8000 -2.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8793 1.1495 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -0.7384 -2.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4222 0.3170 -3.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -0.6171 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3013 -2.0493 -3.4015 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4891 0.4342 1.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 12 1 0 3 2 1 0 4 3 1 0 5 6 1 0 5 4 1 0 6 7 1 0 7 2 1 0 5 8 1 1 8 10 1 0 9 8 1 0 11 8 1 0 M END
6,650
-2.406513
0.005653
0.151192
-6.160658
1.605472
7.766129
-13,709.376023
4,547
CCOC(=O)C(C)(C)O
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.5968 -0.1066 0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1780 -1.5032 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.6163 1.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 -1.2287 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 -0.7992 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9994 -1.3877 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 -0.5144 4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -2.8702 3.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3319 -0.9418 2.9348 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 4 6 1 0 5 4 2 0 6 8 1 0 6 7 1 0 9 6 1 0 M END
6,653
-2.948152
-0.54447
-0.47192
-7.085845
0.065307
7.151152
-12,559.396739
4,548
CC1=CC[C@@H]2C[C@H]1C2(C)C
RDKit 3D 10 11 0 0 1 0 0 0 0 0999 V2000 1.0563 0.1185 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 0.0691 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -1.0608 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7925 -0.9924 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2617 0.4765 0.0307 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4475 1.2519 1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3396 1.3764 0.0141 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5011 1.3213 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.6962 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1496 2.6971 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 5 4 1 6 4 3 1 0 5 6 1 0 7 2 1 0 7 6 1 1 8 7 1 0 8 5 1 0 9 8 1 0 10 8 1 0 M END
6,654
-0.052829
0.126604
-0.003067
-5.942966
0.816342
6.759308
-10,630.393295
4,550
C/C=C(\C)C(=O)O
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.7867 0.1785 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2782 0.0207 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 -1.1192 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 -2.5187 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -1.0665 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -1.9424 -0.6415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1112 0.0284 0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 3 1 0 5 7 1 0 6 5 2 0 M END
6,656
-4.076348
1.979762
1.44949
-7.200132
-0.987773
6.212359
-9,409.378025
4,555
CN1CCN(C)C1=O
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 1.1163 -0.1742 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -0.0551 -0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 1.1753 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6114 0.7523 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 -0.6727 -0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3165 -1.1546 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9826 -2.3284 -0.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -1.5319 -0.9429 C 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 5 6 1 0 6 2 1 0 6 7 2 0 8 5 1 0 M END
6,661
1.014929
3.593384
-0.204871
-6.144331
1.638125
7.782456
-10,375.71965
4,557
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C
RDKit 3D 28 31 0 0 1 0 0 0 0 0999 V2000 3.8044 0.9266 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 2.4120 1.7863 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1377 2.5653 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 2.2635 4.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 2.4591 4.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2089 2.2702 6.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0807 2.6869 7.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 0.8342 6.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 3.0534 0.3672 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1528 2.5986 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 3.8810 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 4.9393 -0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3790 4.6301 0.2445 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8106 5.4649 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 6.9644 1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 7.2192 1.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4670 6.4149 -0.2221 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8152 7.0803 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 8.5698 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 9.3143 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5498 8.7265 0.9466 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1319 9.5824 2.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2065 10.5865 1.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6563 11.5695 0.6447 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8825 10.8403 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 12.4948 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 8.8059 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 4.9457 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 8 1 0 6 7 1 0 9 2 1 0 9 10 1 1 11 10 1 0 12 11 1 6 12 13 1 0 13 28 1 6 13 9 1 0 13 14 1 0 15 14 1 0 16 15 1 6 17 12 1 0 17 16 1 0 17 18 1 6 19 18 1 0 20 19 1 6 20 21 1 0 21 16 1 0 21 27 1 6 21 22 1 0 23 22 1 0 24 26 1 1 24 23 1 0 25 20 1 0 25 24 1 0 M END
6,665
1.373081
-0.130078
0.550905
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1.91296
8.832816
-30,830.777764
4,558
Nc1c(S(=O)(=O)O)ccc2ccccc12
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.4198 0.7933 0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4517 -0.5934 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -1.3314 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.7230 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 0.6756 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2261 1.4075 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2143 1.3071 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3702 0.5804 -0.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 -0.8020 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -1.4841 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -2.8204 0.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -1.5698 -0.2341 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -0.8743 -1.1096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8334 -3.0295 -0.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 -1.2102 1.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 7 2 0 8 9 1 0 9 12 1 0 9 10 2 0 10 4 1 0 10 11 1 0 12 15 1 0 13 12 2 0 14 12 2 0 M END
6,667
3.061848
0.9353
2.52295
-5.684458
-1.406829
4.27763
-28,981.193351
4,559
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 1.0101 -0.0660 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 -0.0452 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2254 1.1527 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 1.1483 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2766 -0.0893 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 -1.3474 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2593 -1.2358 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -2.4239 0.4254 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 -2.8537 1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -2.8574 -0.4985 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -2.7035 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 -2.9799 1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6218 -3.8970 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7514 -2.6932 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7534 0.0443 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3489 -0.0322 0.9193 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2737 0.2857 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 2.4297 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 2.4727 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 2.9226 -1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 3.1759 1.2152 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 11 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 8 2 0 11 12 1 0 13 11 1 0 14 11 1 0 15 5 1 0 15 16 1 0 17 15 2 0 18 4 1 0 19 3 1 0 19 21 1 0 20 19 2 0 M CHG 4 8 1 9 -1 15 1 16 -1 M END
6,669
-0.602657
1.448526
1.70787
-7.26544
-2.563312
4.702127
-28,020.539581
4,561
Clc1cccc(Cl)c1C(Cl)Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2454 -0.7481 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0312 -1.3860 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1517 -0.6549 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 0.7194 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 1.3249 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 0.6070 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2183 3.0224 -0.7438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 1.4461 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8445 2.0764 -1.8543 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 2.7480 1.0527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 -1.5444 0.5053 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 11 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 5 1 0 8 4 1 0 8 10 1 0 9 8 1 0 M END
6,671
-2.476244
-2.660753
0.447267
-7.183806
-1.551049
5.632757
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RDKit 3D 12 16 0 0 1 0 0 0 0 0999 V2000 1.9138 -0.3586 -1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 0.1952 0.0032 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0292 -1.1108 0.7295 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8467 -1.7986 1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -3.1451 0.8062 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5648 -3.2788 -0.3426 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4425 -2.0498 -0.4763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1570 -1.1728 -1.7222 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2057 -0.0370 -1.7687 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8523 0.8485 -0.6484 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0658 0.0718 -0.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -3.9875 0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 6 5 12 1 0 5 4 1 1 6 5 1 0 6 12 1 1 7 6 1 6 7 3 1 0 8 1 1 1 8 7 1 0 9 8 1 0 9 10 1 0 9 11 1 1 10 11 1 1 10 2 1 0 M END
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RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 0.7044 2.4309 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 2.4311 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 1.2343 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -0.0002 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4036 -1.2344 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7044 -2.4314 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7039 -2.4315 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 -1.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7102 -0.0003 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 1.2340 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 1.2363 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.2252 -0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 -0.0006 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8861 -1.2374 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5701 -2.2265 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8863 -1.2367 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 -2.2257 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 0.0002 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8860 1.2369 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 2.2260 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 19 1 0 4 5 1 0 5 6 2 0 6 7 1 0 8 14 1 0 8 7 2 0 9 4 2 0 9 8 1 0 10 9 1 0 11 10 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 2 0 16 18 1 0 16 5 1 0 17 16 2 0 18 19 1 0 19 20 2 0 M END
6,678
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Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
RDKit 3D 25 28 0 0 0 0 0 0 0 0999 V2000 1.3701 0.8421 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7909 0.5877 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3959 1.3777 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 1.1206 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 0.0635 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 -0.7144 0.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5471 -0.4563 1.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7614 -0.1124 -0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4684 -1.2754 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8773 -1.2520 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5908 -2.4889 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8988 -3.7151 -1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4916 -3.7108 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8036 -2.5373 -0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4957 -4.9048 -1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0443 -2.5169 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6687 -3.5924 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7790 -1.2355 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1723 -1.2355 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8713 -0.0333 -1.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1826 1.1790 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7992 1.1864 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0859 -0.0193 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6061 0.0176 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0414 1.1267 -0.8717 O 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 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 14 9 1 0 15 12 1 0 16 11 1 0 17 16 2 0 18 16 1 0 18 23 2 0 19 18 1 0 20 19 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 10 1 0 24 25 2 0 M END
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4,568
Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7436 0.6446 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7206 -0.7560 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5064 -1.4344 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -0.7164 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3259 0.6845 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 1.3621 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 1.4776 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 2.7001 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2424 0.7373 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 -0.6968 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0177 -1.4578 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0508 -2.6987 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -1.4288 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 -0.6657 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 0.7076 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4640 1.4188 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 3.3194 0.0118 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3800 -1.5621 -0.0414 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 -2.7759 -0.0351 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 8 2 0 9 7 1 0 10 9 2 0 11 10 1 0 11 4 1 0 12 11 2 0 13 14 2 0 13 10 1 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 18 14 1 0 19 13 1 0 M END
6,681
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4,570
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7062 0.6542 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 -0.7464 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -1.4239 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 -0.7039 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 0.7024 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5138 1.3732 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 1.5175 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 2.7421 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2584 0.7813 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -0.6519 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 -1.4295 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -2.6781 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -1.3643 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.6660 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7045 0.7149 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4995 1.4461 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5436 2.8007 0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8540 -1.3655 -0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5698 -2.7102 -0.0012 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 11 1 0 4 5 2 0 5 7 1 0 6 5 1 0 7 8 2 0 9 7 1 0 10 9 2 0 10 11 1 0 11 12 2 0 13 10 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 17 1 0 16 9 1 0 18 14 1 0 19 13 1 0 M END
6,683
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4,572
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7040 0.7206 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 -0.6800 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 -1.3852 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 -0.6983 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 0.7066 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4973 1.4122 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 1.4508 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0205 2.6985 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 0.6974 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4670 1.4240 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 0.7223 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 -0.6550 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4984 -1.4035 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 -0.7337 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -1.4902 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0688 -2.7149 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -2.7599 0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5283 2.7625 0.0008 O 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 15 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 2 0 9 14 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 13 17 1 0 14 15 1 0 15 16 2 0 18 10 1 0 M END
6,688
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4,573
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RDKit 3D 34 40 0 0 1 0 0 0 0 0999 V2000 1.7780 -1.6652 1.6331 C 0 0 0 0 0 3 0 0 0 0 0 0 1.4468 -0.7095 0.6327 C 0 0 0 0 0 3 0 0 0 0 0 0 2.3168 -1.0203 -0.4249 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7044 -0.6251 -0.2606 C 0 0 0 0 0 3 0 0 0 0 0 0 4.1206 -1.5293 0.7284 C 0 0 0 0 0 3 0 0 0 0 0 0 3.1032 -2.1551 1.5596 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5602 -1.6307 1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -2.4850 1.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 -0.6117 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 0.4222 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 0.4698 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 1.3481 -1.4986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8464 1.3824 -0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 1.3100 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 0.2911 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8075 -0.6588 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0761 2.2692 -1.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6654 3.2967 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2819 3.3681 -2.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4353 2.4114 -1.7067 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 4.3854 -3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 5.3359 -3.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0539 5.2878 -3.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5623 4.2567 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9955 4.1941 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4718 3.3085 -1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8896 5.2343 -2.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2577 5.1939 -2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1175 6.1550 -2.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6192 7.1668 -3.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2621 7.2144 -4.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3892 6.2524 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9407 6.3261 -3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5070 7.2161 -4.5748 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 11 1 0 4 5 1 0 5 7 1 0 5 6 1 0 6 1 1 0 7 8 2 0 9 16 2 0 9 7 1 0 10 9 1 0 11 10 1 0 12 11 2 0 13 14 1 0 13 10 2 0 14 15 2 0 15 16 1 0 17 14 1 0 18 17 1 0 19 18 2 0 19 20 1 0 20 13 1 0 21 19 1 0 22 23 1 0 22 21 2 0 23 24 2 0 24 25 1 0 24 18 1 0 25 26 2 0 27 28 2 0 27 25 1 0 29 28 1 0 30 29 2 0 31 30 1 0 31 32 2 0 32 27 1 0 33 32 1 0 33 23 1 0 34 33 2 0 M RAD 6 1 2 2 2 3 2 4 2 5 2 6 2 M END
6,690
0.396805
0.261556
0.792275
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1.847653
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4,574
O=C1OC(=O)c2cccc3cccc1c23
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 -1.4066 2.4355 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 1.2477 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4334 -0.0005 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 -0.0002 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 1.2318 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 2.4307 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1739 1.2362 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 2.2241 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 0.0004 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1744 -1.2357 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 -2.2233 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -1.2319 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -2.4311 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 -2.4365 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -1.2489 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 15 2 0 3 2 1 0 4 3 1 0 4 12 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 7 2 0 9 7 1 0 9 10 1 0 10 11 2 0 12 10 1 0 13 12 1 0 14 13 2 0 14 15 1 0 M END
6,693
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4.108919
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O=C1c2ccccc2-c2cccc3cccc1c23
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6,697
1.045109
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4,578
Nc1cccc2c1C(=O)c1c(Nc3ccccc3C(=O)O)cccc1C2=O
RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.1395 -0.8252 -2.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 0.3863 -2.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 1.5462 -2.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 1.5147 -0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 0.2979 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 -0.8617 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 0.1183 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -0.9774 1.7233 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4951 1.2210 1.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 2.7135 -0.3364 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 3.9324 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 3.9295 -0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5507 5.1153 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 6.3420 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 6.3705 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 5.1778 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7504 5.2475 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4282 4.1906 -0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 6.5540 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 7.7528 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 7.7077 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 8.7374 -0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 9.0019 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 9.0895 -0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 7.9472 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 6.6548 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 5.5666 -0.6365 N 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 7 1 0 6 5 1 0 7 8 2 0 7 9 1 0 11 12 2 0 11 10 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 11 1 0 17 18 2 0 17 16 1 0 19 20 2 0 19 17 1 0 20 21 1 0 21 22 2 0 21 15 1 0 23 20 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 19 1 0 27 26 1 0 M END
6,698
1.870519
2.75372
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3.064002
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4,579
O=C1c2cccc(Oc3ccccc3)c2C(=O)c2cccc(Oc3ccccc3)c21
RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 4.2874 3.3273 -5.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8551 3.5761 -4.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 2.5311 -3.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 1.2373 -3.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 0.9742 -5.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2487 2.0259 -5.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 0.2359 -3.0276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 -0.8286 -2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 -0.7910 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 -1.8776 -2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 -3.0107 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -3.0587 -1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -1.9718 -2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 -2.0620 -2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -1.1560 -2.4583 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 -3.3344 -1.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -4.4192 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -4.3203 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7760 -5.2151 -0.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -5.5757 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -5.6231 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -4.5387 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6107 -3.3960 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 -6.6068 -0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0885 -7.8753 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -8.6149 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 -9.9224 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -10.4885 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 -9.7399 1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 -8.4279 1.2831 C 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 1 0 8 13 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 18 1 0 13 14 1 0 13 12 2 0 14 16 1 0 15 14 2 0 16 17 2 0 17 20 1 0 18 17 1 0 18 19 2 0 20 24 1 0 21 20 2 0 22 21 1 0 23 16 1 0 23 22 2 0 24 25 1 0 25 30 2 0 26 27 2 0 26 25 1 0 27 28 1 0 28 29 2 0 30 29 1 0 M END
6,699
0.020368
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3.649047
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4,581
Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1C2=O
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 3.6996 0.7220 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -0.6748 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 -1.3835 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -0.7013 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 0.7015 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 1.4078 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.4461 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 2.6688 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 0.6531 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -0.7620 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 -1.4902 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -2.7239 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 -1.4529 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 -0.7115 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6742 0.6823 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4653 1.3659 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0871 -1.3351 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 -0.7286 0.4067 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1740 -2.5957 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 -2.8479 0.2633 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 4 11 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 2 0 9 16 2 0 9 10 1 0 10 11 1 0 10 13 2 0 11 12 2 0 13 20 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 14 1 0 17 18 2 0 19 17 1 0 M END
6,701
5.604917
-1.07722
0.361532
-6.751145
-3.229991
3.521153
-25,380.119853
4,582
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.9334 0.2099 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 0.1373 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -1.1360 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 -1.1982 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 0.0148 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 1.2424 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 1.2879 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 0.0205 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 1.0708 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4427 -1.2948 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -1.3338 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5062 -2.5567 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7743 -3.7500 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3826 -3.7181 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -2.4919 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2124 -2.4911 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -3.5805 -0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3337 -2.2682 -0.0065 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 7 1 0 3 18 1 0 3 4 1 0 4 5 2 0 5 8 1 0 6 5 1 0 7 6 2 0 8 9 2 0 10 11 2 0 10 8 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 16 15 1 0 16 4 1 0 17 16 2 0 M END
6,702
-2.411597
-0.938016
-0.375059
-5.714391
-2.546986
3.167405
-21,319.018598
4,583
O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7141 0.7485 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.6500 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5442 -1.3656 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 -0.6877 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 0.7188 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 1.4307 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0134 1.4659 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 2.6905 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.6698 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2316 -0.7396 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -1.4794 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 -2.6817 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 -1.4085 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6741 -0.7272 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 0.6687 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 1.3640 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5594 -2.8807 -0.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -3.3695 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -3.4771 0.8218 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 11 1 0 5 7 1 0 5 4 2 0 6 5 1 0 7 9 1 0 8 7 2 0 9 16 2 0 10 9 1 0 10 11 1 0 11 12 2 0 13 14 1 0 13 10 2 0 14 15 2 0 16 15 1 0 17 13 1 0 17 19 1 0 18 17 2 0 M CHG 2 17 1 19 -1 M END
6,704
1.277624
3.676275
-0.211474
-7.393333
-3.216386
4.176948
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4,584
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 3.7792 0.3053 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 1.1188 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3771 0.5497 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2076 -0.8461 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 -1.6355 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6327 -1.0808 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2870 -3.0981 0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -3.4846 1.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9286 -3.7984 -0.6454 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -1.4384 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -2.6150 -0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 -0.5239 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1540 0.8701 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2007 1.4668 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 2.6494 -0.6579 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3042 1.6564 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 1.1015 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -0.2824 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -1.0934 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2317 3.1141 0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6061 3.4799 1.1948 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 3.8306 -0.5522 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 5 7 1 0 7 8 1 0 9 7 2 0 10 12 1 0 10 4 1 0 11 10 2 0 12 19 1 0 12 13 2 0 13 16 1 0 14 3 1 0 14 13 1 0 15 14 2 0 16 17 2 0 16 20 1 0 18 17 1 0 19 18 2 0 20 21 1 0 22 20 2 0 M CHG 4 7 1 8 -1 20 1 21 -1 M END
6,705
0.000163
-0.001016
0.123969
-7.676332
-3.597345
4.078987
-29,871.062806
4,585
CNc1cccc2c1C(=O)c1ccccc1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 2.6414 0.9875 0.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 -0.2849 0.3378 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -0.4377 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 0.6957 -1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 0.5529 -3.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -0.7147 -3.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 -1.8457 -2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 -1.7432 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -2.9542 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 -2.9213 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 -4.2837 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -5.4453 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 -6.6980 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -6.8044 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1803 -5.6550 -3.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 -4.3925 -2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2541 -3.1743 -3.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 -3.2578 -4.6297 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 11 9 1 0 11 12 2 0 13 12 1 0 14 13 2 0 15 16 2 0 15 14 1 0 16 11 1 0 17 7 1 0 17 16 1 0 18 17 2 0 M END
6,706
-0.721458
1.301905
1.979447
-5.613709
-2.601408
3.0123
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4,587
O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.6762 0.7466 -0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 1.4097 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 0.6760 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -0.7374 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -1.3846 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.6461 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 -3.1243 -0.1443 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.4768 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.6187 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 -0.7365 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 0.6768 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 1.4385 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 2.6610 0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4604 1.4114 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 0.7490 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -0.6437 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5289 -1.3829 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7056 -3.1226 -0.1426 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 12 1 0 4 8 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 8 9 2 0 10 8 1 0 11 10 2 0 11 12 1 0 12 13 2 0 14 11 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 10 1 0 18 17 1 0 M END
6,708
0.000903
2.511718
-1.14983
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-2.995973
3.923882
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4,588
O=C1c2ccccc2C(=O)c2c(Cl)cccc21
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7086 0.7454 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 -0.6550 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 -1.3659 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.6839 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 0.7209 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 1.4312 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 1.4642 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 2.6901 -0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 0.6711 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.7479 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0381 -1.4886 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -2.7099 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 -1.3909 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 -0.6520 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 0.7392 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4536 1.4002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 -3.1297 -0.0002 Cl 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 9 1 0 8 7 2 0 9 16 2 0 10 13 2 0 10 9 1 0 11 4 1 0 11 10 1 0 12 11 2 0 13 14 1 0 14 15 2 0 16 15 1 0 17 13 1 0 M END
6,709
0.386369
1.333163
0.008211
-6.917134
-2.922503
3.994631
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4,590
O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7050 0.7005 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.3764 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.6616 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -0.7533 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5307 -1.4154 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7252 -0.6914 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -3.1562 0.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -1.4637 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1154 -2.6833 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 -0.6405 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 0.7743 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 1.4848 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1198 2.7043 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 1.4365 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 0.7125 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 -0.6794 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -1.3553 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7005 3.1772 0.0054 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 12 1 0 4 3 1 0 4 8 1 0 5 4 2 0 6 5 1 0 7 5 1 0 8 9 2 0 10 11 2 0 10 8 1 0 11 12 1 0 12 13 2 0 14 11 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 10 1 0 18 14 1 0 M END
6,711
0.000093
0.000038
-0.042845
-6.949788
-3.039512
3.910276
-43,754.454145
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O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)O
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RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 1.1816 0.1542 0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 0.0298 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3350 -1.1020 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7849 -1.1284 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 -2.1848 -0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4482 0.1975 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 1.3396 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 1.2341 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 2.6472 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4707 2.7905 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3388 1.7112 -0.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8394 0.4042 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7340 -0.5790 -0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0857 -1.4887 0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6487 2.2947 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4813 3.6275 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1656 3.9633 -0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 2 2 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 2 0 7 9 1 0 7 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 6 1 0 13 12 1 0 13 14 1 0 15 16 2 0 15 11 1 0 16 17 1 0 17 10 1 0 M END
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CN1C[C@H](C(=O)O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21
RDKit 3D 20 23 0 0 1 0 0 0 0 0999 V2000 11.3379 -2.2190 3.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5465 -0.7719 3.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5249 -0.1401 4.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1125 -0.0808 5.4532 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0951 0.3569 4.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3384 0.4051 3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7209 -0.0220 2.5432 C 0 0 2 0 0 0 0 0 0 0 0 0 10.6636 -0.7298 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7801 0.0414 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6745 0.1636 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5755 0.9637 -1.4427 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9578 1.3678 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8361 2.1550 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 2.3478 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2799 1.7981 2.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3998 1.0032 2.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7092 0.8014 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7740 -1.3924 6.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4606 -1.8329 7.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6451 -2.0372 5.8031 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 18 1 6 5 4 1 0 6 5 2 0 7 6 1 0 7 2 1 0 7 8 1 6 9 17 1 0 9 8 1 0 10 9 2 0 11 10 1 0 11 12 1 0 12 13 1 0 12 17 2 0 13 14 2 0 14 15 1 0 16 15 2 0 16 6 1 0 17 16 1 0 18 19 2 0 20 18 1 0 M END
6,717
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4.244976
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O=[N+]([O-])c1c(O)c(Cl)cc(Cl)c1Cl
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.6957 1.2114 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 1.2041 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4170 0.0031 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -1.1859 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.2100 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 0.0100 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 0.0635 -0.0777 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5402 -2.7320 -0.0741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 -2.4515 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -2.9091 -1.0934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -2.9248 1.0955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -0.0817 0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 2.7128 0.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 13 1 0 3 12 1 0 4 9 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 5 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
6,718
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4.180957
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4.748387
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O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
RDKit 3D 26 29 0 0 0 0 0 0 0 0999 V2000 -1.7677 -0.8797 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 -1.3601 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.9995 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7732 -0.1525 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 0.3171 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 -0.0386 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 0.2862 1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 1.5949 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1131 2.5652 1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 3.7697 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2261 4.0174 3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 3.0533 3.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 1.8513 3.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7974 -0.8603 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -0.8943 3.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -1.9953 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.6261 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1128 -0.6767 0.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 -2.6308 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1176 -2.6884 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7678 -3.7410 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0424 -4.7127 2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6514 -4.6534 2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 -3.5979 2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 -3.3122 1.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -3.9989 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 1 0 7 14 1 0 8 13 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 15 2 0 16 25 1 0 16 14 1 0 17 16 1 0 17 19 1 0 18 17 2 0 19 24 2 0 20 19 1 0 20 21 2 0 21 22 1 0 22 23 2 0 24 23 1 0 25 24 1 0 25 26 2 0 M END
6,719
2.232272
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O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7555 0.9322 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 1.2125 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 0.1743 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 -1.1620 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 -1.4593 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -0.3637 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -0.5563 -0.2232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 0.3566 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0733 -1.5812 -0.7526 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 -2.6850 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -2.2584 -0.1484 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 -2.0337 -0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 -3.4234 0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 0.4176 0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9978 2.6005 0.1837 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 3.4641 0.1873 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 2.8631 0.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 15 1 0 3 2 1 0 3 14 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 6 1 0 7 8 1 0 9 7 2 0 10 5 1 0 11 4 1 0 11 13 1 0 12 11 2 0 15 16 1 0 15 17 2 0 M CHG 6 7 1 8 -1 11 1 13 -1 15 1 16 -1 M END
6,721
1.575852
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4,600
Cc1ncc(CO)c(C(=O)O)c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8704 -0.1288 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 0.0985 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8154 1.3392 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 1.5508 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 0.5567 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 -0.7832 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -1.0047 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -2.2051 -0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5931 -1.8920 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7979 -1.8463 -0.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0211 -3.0821 -0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5595 0.9679 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3104 0.6115 0.9203 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 7 1 0 9 6 1 0 9 10 2 0 11 9 1 0 12 5 1 0 12 13 1 0 M END
6,723
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O=C1C(=O)c2cccc3cccc1c23
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 2.5228 -0.9121 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4316 -1.7678 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -1.2537 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 0.1527 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0994 1.0248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 0.4993 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 2.4169 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 3.4651 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9974 2.2792 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 3.2066 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 0.8182 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 0.0801 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3348 -1.3357 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 -1.9896 0.0007 C 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 7 1 0 5 6 2 0 5 4 1 0 6 1 1 0 7 8 2 0 9 7 1 0 9 11 1 0 10 9 2 0 11 4 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 3 1 0 M END
6,724
0.54497
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3.771498
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CCCCCc1cc([CH]c2[nH]c(C3=CC=C[N]3)cc2OC)[nH]c1C
RDKit 3D 24 26 0 0 0 0 0 0 0 0999 V2000 7.3256 -1.5113 5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1080 -0.6469 6.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7205 0.8429 6.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9608 1.5928 4.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4442 1.6870 4.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6618 2.4933 3.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9156 3.8609 3.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9718 4.1930 1.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7849 3.0765 0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5824 2.0097 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 3.1879 -0.4735 C 0 0 0 0 0 3 0 0 0 0 0 0 9.9276 2.1760 -1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8823 2.2808 -2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0778 1.0465 -3.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2691 0.1137 -2.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5533 -1.2390 -2.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7509 -2.2114 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0160 -3.3948 -2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9686 -3.0912 -3.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6964 -1.8239 -3.6675 N 0 0 0 0 0 2 0 0 0 0 0 0 10.1212 0.8169 -1.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6575 3.4799 -3.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6184 3.4988 -4.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0930 4.8924 4.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 1 0 7 6 2 0 7 24 1 0 8 7 1 0 9 8 1 0 9 10 2 0 10 6 1 0 11 9 1 0 12 21 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 21 1 0 16 15 1 0 16 17 2 0 18 17 1 0 19 18 2 0 20 19 1 0 20 16 1 0 22 13 1 0 23 22 1 0 M RAD 2 11 2 20 2 M END
6,725
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6.237858
3.138758
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2.65311
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4,603
CN1CCN(C(c2ccccc2)c2ccccc2)CC1
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 3.0515 -3.0959 -8.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3573 -2.7550 -7.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 -3.6625 -6.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1661 -3.3059 -5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 -1.9120 -5.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -1.0295 -6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4200 -1.3644 -7.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7283 -1.6557 -4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -2.5017 -3.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -2.9891 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3062 -3.7085 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6784 -3.9572 -0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4232 -3.4834 -2.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8032 -2.7607 -3.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8219 -0.1755 -3.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 0.5084 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7503 1.8487 -2.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 2.5263 -2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 1.8542 -3.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 0.5152 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 8 1 0 6 5 1 0 7 6 1 0 8 15 1 0 8 9 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 16 2 0 16 17 1 0 18 17 2 0 19 18 1 0 20 15 1 0 20 19 2 0 M END
6,726
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0.033917
0.18563
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4,605
O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.8841 0.7287 1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 0.9356 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3918 0.5203 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -0.0976 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4076 -0.2978 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3504 0.1108 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.0916 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -0.7465 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 -0.0157 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 -0.6566 3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7235 -2.0438 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 -2.7970 2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5044 -2.1402 1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4539 -2.8566 4.7293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5426 1.1953 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 1.4334 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 2.0297 -1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 0.7761 0.9195 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 18 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 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 15 16 2 0 15 7 1 0 17 15 1 0 M END
6,730
3.127589
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6,731
0.460637
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CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0412 1.9912 -1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5742 0.9857 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 1.0586 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9944 -0.4503 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2291 1.3455 1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5915 1.6173 2.0284 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7735 1.3616 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 2.7446 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 3.7855 0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8811 2.5609 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 3.5284 3.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 3.1041 4.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 1.7439 5.3532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4185 0.7788 4.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8773 1.2076 3.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 0.3910 2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 -0.8182 2.1907 O 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 7 1 0 5 6 2 0 7 8 1 0 7 16 1 0 8 10 1 0 9 8 2 0 10 15 2 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 14 1 0 16 15 1 0 17 16 2 0 M END
6,732
2.255657
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O=C1CCc2ccccc21
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 -1.3710 -1.5833 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 -0.5319 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8197 0.8453 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 1.9233 0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 0.6061 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 1.5573 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.1088 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 -0.2683 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -1.2129 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -0.7667 0.0125 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 5 10 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 1 1 0 M END
6,735
1.934613
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O=Cc1c(Cl)cccc1Cl
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2089 -0.6989 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -1.4066 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1897 -0.7035 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 0.7084 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 1.3841 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 0.6925 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 3.1279 -0.1150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5723 1.4026 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 2.6034 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6579 -1.6805 0.0493 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 8 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 5 1 0 9 8 2 0 M END
6,737
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4,613
Cc1cccc(C(=O)O)c1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0469 -0.0445 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.0772 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 1.2896 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 1.3948 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 0.2733 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7560 -0.9663 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 -1.0423 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8425 -2.2634 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7344 -2.1090 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 -1.9587 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2640 -3.3167 0.6056 O 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 9 1 0 6 7 1 0 7 8 1 0 9 11 1 0 10 9 2 0 M END
6,738
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Cc1cccc([N+](=O)[O-])c1C
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9929 -0.0289 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -0.0916 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -1.3324 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 -1.2813 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 -0.0873 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6017 1.1160 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 1.1036 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -2.5113 0.3164 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 -2.4622 0.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -3.5116 -0.2777 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -2.6231 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 8 1 0 4 5 1 0 6 5 2 0 7 6 1 0 8 9 1 0 10 8 2 0 11 3 1 0 M CHG 2 8 1 9 -1 M END
6,739
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4.857232
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4,615
Cc1c(Cl)cccc1[N+](=O)[O-]
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9341 -0.0986 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -0.0669 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 1.1164 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5636 1.1363 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 -0.0648 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5662 -1.2657 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1861 -1.2528 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 -2.8176 -0.1024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5476 2.4415 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 2.5457 -0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 3.3747 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 7 1 0 9 3 1 0 9 11 1 0 10 9 2 0 M CHG 2 9 1 11 -1 M END
6,740
2.074565
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4,617
Cn1ccc(=O)c2ccccc21
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 0.9453 0.0383 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.0410 -0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -1.1477 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 -1.2426 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2832 -0.0579 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 -0.0924 -0.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 1.2208 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 2.4328 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5690 3.6502 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 3.6685 -0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 2.4869 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1093 1.2459 -0.0510 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 7 1 0 5 4 1 0 6 5 2 0 7 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 11 1 0 12 2 1 0 M END
6,748
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4,618
Oc1cccc2c(O)cccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4361 -0.6710 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -1.3925 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 -0.7130 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 0.7204 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2876 1.3791 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 0.6537 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -0.7582 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2209 -1.4241 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1312 -2.7882 0.0866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2205 1.4217 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4199 0.7375 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 2.7877 -0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 8 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 10 11 2 0 10 4 1 0 11 1 1 0 12 10 1 0 M END
6,749
-2.670047
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0.003958
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4,621
COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 0.5893 0.5608 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 0.3763 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 1.4195 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 1.2089 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9695 -0.0460 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0697 -1.1318 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 -0.8863 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -2.0315 -0.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -2.5141 -1.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 -2.4298 0.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6052 -2.3667 -0.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 -3.5342 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5022 -0.2322 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 -1.1456 1.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9567 -0.8402 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2330 1.1156 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 2.8167 0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 3.1350 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 3.6028 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 17 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 8 10 1 0 9 8 2 0 11 6 1 0 11 12 1 0 13 5 1 0 13 16 1 0 13 14 1 0 15 13 1 0 17 19 1 0 18 17 2 0 M CHG 4 8 1 10 -1 17 1 19 -1 M END
6,753
3.102772
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0.805658
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4.410966
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4,622
Cc1cc(N)c2ccccc2c1O
RDKit 3D 13 14 0 0 0 0 0 0 0 0999 V2000 0.8906 0.0714 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 0.0483 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 1.2250 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 1.2106 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 2.4132 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 2.3839 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3605 1.1488 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -0.0344 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2384 -0.0444 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 -1.2594 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -1.1842 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -2.5004 -0.2556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 2.4659 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 13 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 10 1 0 9 4 1 0 10 11 2 0 11 2 1 0 12 10 1 0 M END
6,754
-1.418761
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1.214991
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4.149736
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4,625
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
RDKit 3D 29 33 0 0 1 0 0 0 0 0999 V2000 2.7315 -1.6655 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 -0.3591 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 -0.2000 -0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 0.7837 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2442 2.0472 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 2.3834 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 1.3017 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8454 0.2913 0.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0512 1.2670 2.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1516 2.3855 3.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3083 3.5047 3.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 3.4854 2.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 4.5108 2.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2724 5.4423 3.3794 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5163 6.6271 2.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 7.2847 1.7774 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 7.5289 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 8.4518 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 8.7646 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2892 8.1483 2.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 7.2388 3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 6.9060 3.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6030 5.9022 3.9853 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5021 4.7030 4.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3443 4.7889 5.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 8.4944 2.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3959 7.8509 3.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1394 9.6252 0.4694 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 10.8750 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 4 2 1 1 3 2 2 0 4 5 1 0 4 8 1 0 5 6 1 0 6 7 2 0 6 12 1 0 7 9 1 0 8 7 1 0 9 10 2 0 11 10 1 0 11 24 1 0 12 11 2 0 13 12 1 0 13 14 1 0 14 23 1 0 14 15 1 6 16 17 1 0 16 15 1 0 17 22 2 0 18 19 2 0 18 17 1 0 19 20 1 0 20 26 1 0 20 21 2 0 22 21 1 0 22 23 1 0 23 24 1 6 24 25 2 0 26 27 1 0 28 29 1 0 28 19 1 0 M END
6,758
-1.944602
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0.11664
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3.926603
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4,626
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1C
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 5.6126 -1.4808 5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -1.3112 4.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -2.4113 3.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0745 -2.2836 2.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7470 -0.9885 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 0.1342 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6743 -0.0142 3.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 1.2161 4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -0.8980 0.3788 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9976 -2.0101 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5718 -1.8472 -1.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 -2.9556 -2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 -2.8725 -3.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6160 -4.2257 -1.8983 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0941 -4.5189 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2930 -5.6548 -0.2466 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -3.2885 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 -3.4171 1.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5633 0.3785 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4485 1.1253 -1.1369 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2947 2.6360 -0.9367 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0115 3.4870 -1.9958 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4794 3.1199 -2.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0385 4.1938 -2.9707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 4.8288 -1.5024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 2.9516 0.3578 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0892 0.8366 -2.4679 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 7 8 1 0 9 5 1 0 10 17 1 0 10 9 1 0 11 10 2 0 12 14 1 0 12 11 1 0 13 12 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 4 1 0 19 9 1 0 20 21 1 0 20 19 1 0 21 26 1 1 22 25 1 1 22 21 1 0 23 22 1 0 24 23 1 0 20 27 1 6 M END
6,759
4.029398
4.413846
6.181604
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-2.96332
3.458567
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4,627
COc1ccc2c(OC)c3ccoc3nc2c1OC
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 1.8967 -1.0018 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4585 -0.4161 -0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 -1.1676 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 -2.5146 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4976 -3.1442 -2.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -2.3801 -3.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 -1.0080 -3.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9494 -0.4271 -2.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0784 -3.0120 -4.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8010 -4.3537 -4.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1767 -5.4029 -5.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4771 -6.4987 -5.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 -6.2749 -4.4247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 -4.9627 -4.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -4.4564 -3.0554 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9254 -2.2133 -5.3892 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -2.7302 -6.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8656 -3.2009 -0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3079 -4.3185 -0.2175 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 4 18 1 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 3 1 0 9 6 1 0 10 9 2 0 10 14 1 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 5 1 0 16 9 1 0 17 16 1 0 18 19 1 0 M END
6,760
3.166949
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4.152457
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RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 -2.8531 -1.5864 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 -1.6150 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 -0.4118 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 0.7802 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8222 2.1204 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4336 3.1660 -0.0254 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 2.1505 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 3.2190 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 0.8376 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -0.3831 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5162 -1.5572 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -1.4748 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -0.2087 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7949 0.9203 0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8401 0.8110 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 -0.3444 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 10 1 0 4 5 1 0 4 3 2 0 5 7 1 0 6 5 2 0 7 9 1 0 7 8 2 0 9 14 2 0 10 11 2 0 10 9 1 0 11 12 1 0 12 13 2 0 14 13 1 0 15 4 1 0 16 15 2 0 16 1 1 0 M END
6,764
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c1cc2c(c3c1C[C@@H]1c4cc5c(cc4CCN1C3)OCO5)OCO2
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6,771
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CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
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6,772
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c1ccc2cc3c(ccc4cccnc43)cc2c1
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6,774
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6,775
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CCOC(=O)c1ccccc1C(=O)OCC
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 6.5140 0.9735 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 0.4291 -1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -0.9888 -1.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0676 -1.8237 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -1.4486 0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2989 -3.2549 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -3.5764 -2.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 -4.9057 -2.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9784 -5.9302 -1.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9775 -5.6209 -0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 -4.2929 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 -4.0735 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -4.6550 1.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -3.2365 -0.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -2.8867 0.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -3.8874 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 4 1 0 6 11 2 0 7 6 1 0 8 7 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 14 12 1 0 14 15 1 0 16 15 1 0 M END
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CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
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CCCC[C@@H](CC)COC(=O)[C@H]1CCCC[C@@H]1C(=O)OC[C@@H](CC)CCCC
RDKit 3D 28 28 0 0 1 0 0 0 0 0999 V2000 10.3610 -2.5891 2.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9844 -2.0297 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 -2.8405 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9407 -2.9351 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2182 -1.6001 -1.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9854 -1.8080 -2.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4310 -2.2906 -2.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 -0.7786 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9870 -1.5235 -2.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6694 -1.0581 -3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1389 -0.0457 -3.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6878 -1.9964 -3.9884 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4765 -2.3705 -3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -1.2092 -2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0216 -0.6777 -4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -0.2619 -5.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -1.4040 -5.3445 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7511 -2.5114 -6.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7549 -3.7004 -6.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -2.0105 -7.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -2.9740 -8.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4962 -2.2198 -9.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7550 -1.5985 -10.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4788 -0.6910 -11.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6677 -3.1208 -10.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 -4.3631 -11.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -5.1853 -12.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -5.8631 -11.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 6 6 7 1 0 6 5 1 0 8 5 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 10 1 1 12 13 1 0 13 14 1 0 15 14 1 0 16 15 1 0 17 16 1 0 17 12 1 0 18 19 2 0 17 18 1 6 20 18 1 0 21 20 1 0 22 21 1 1 23 22 1 0 24 23 1 0 25 22 1 0 26 25 1 0 27 28 1 0 27 26 1 0 M END
6,784
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7.453198
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4,654
CN1/C(=C\C=O)C(C)(C)c2ccccc21
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.1739 -0.1891 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 -0.0933 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 1.1475 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9511 2.4923 0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 3.4518 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2562 3.0514 2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4884 1.6962 3.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9428 0.7608 2.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 -0.6444 2.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 -1.2232 1.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -2.5447 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4011 -3.7415 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -4.8728 1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -1.3452 3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -0.1371 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 10 1 0 3 8 2 0 4 3 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 9 1 0 8 7 1 0 9 14 1 0 10 9 1 0 11 10 2 0 11 12 1 0 13 12 2 0 15 2 1 0 M END
6,789
1.062355
5.090319
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4.432735
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4,656
c1ccc2c(c1)ccc1ncccc12
RDKit 3D 14 16 0 0 0 0 0 0 0 0999 V2000 3.5561 -0.2885 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -1.5304 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 -1.5854 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -0.4076 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 0.8490 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 0.8790 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 2.0665 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 2.0529 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 0.8132 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7260 -0.4216 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 -1.6005 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 -1.5174 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4809 -0.2437 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7966 0.8883 -0.0004 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 7 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 8 2 0 8 9 1 0 10 4 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END
6,796
1.355551
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4.683079
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4,657
Cc1ccc2c(ccc3ccccc32)n1
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 1.0214 -0.0320 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5276 0.0599 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 -1.0769 0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -1.0295 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 0.1862 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 1.3782 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 1.3203 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7615 0.1438 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5679 1.3057 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9484 1.2225 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5860 -0.0328 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8249 -1.1850 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4118 -1.1266 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6244 -2.3268 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2645 -2.2840 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 2 0 4 5 2 0 4 3 1 0 5 6 1 0 6 7 2 0 7 2 1 0 8 5 1 0 8 9 2 0 9 10 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 8 1 0 14 13 1 0 14 15 2 0 15 4 1 0 M END
6,797
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4.685801
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4,658
O=C(c1ccccc1)c1cc(Cl)ccc1O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5506 -3.4124 -2.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 -4.2432 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5227 -3.7396 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -2.3917 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 -1.5557 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 -2.0669 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0933 -1.7691 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0035 -0.6150 -0.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 -2.4839 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 -1.9582 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 -2.6504 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -3.8070 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -4.2944 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6289 -3.6486 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 -5.7395 -2.1123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.8216 1.0372 O 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 9 1 0 7 8 2 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
6,799
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Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 0.3764 1.2903 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 0.3130 1.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 -0.0494 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.7454 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 1.6198 0.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 2.5796 0.1852 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2208 3.6676 -0.7722 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2199 4.8126 -0.5278 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5908 4.6409 0.9547 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2304 3.2820 1.3162 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 5.5831 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 5.3133 3.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3117 4.5381 -1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.2719 -2.1253 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 0.6190 -1.5497 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 -0.3630 -2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -1.1631 -1.3529 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 -1.0736 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -1.8074 0.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7907 -0.4103 -3.4411 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 1 1 0 6 5 1 1 6 10 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 9 11 1 1 11 12 1 0 8 13 1 6 7 14 1 6 15 4 1 0 16 15 1 0 16 17 2 0 17 18 1 0 18 3 1 0 18 19 2 0 20 16 1 0 M END
6,802
8.413144
9.516875
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0.021769
5.681737
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4,663
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.3421 0.5791 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3460 -0.7748 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -1.4361 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 -0.7317 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 0.6438 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 1.2689 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 2.9786 -0.7061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 1.4034 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 1.3690 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 0.8217 -2.4523 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2283 2.0313 -1.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -1.5761 0.5669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1990 -3.1384 0.6964 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 13 1 0 4 3 2 0 4 12 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 5 1 0 9 8 1 0 10 9 2 0 11 9 1 0 M END
6,805
-0.701023
1.885303
3.467188
-6.957951
-1.12383
5.834121
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4,664
O=C(O)c1cccc([N+](=O)[O-])c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 -1.2058 -0.3621 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -1.2601 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -0.8288 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 0.5702 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3624 1.4602 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9399 1.0024 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5478 2.9149 -0.0678 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 3.3300 0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 3.6254 -0.5919 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 1.0364 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.7734 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4867 -1.4110 -0.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0716 -3.0874 0.0385 O 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 11 1 0 4 10 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 9 7 2 0 11 13 1 0 12 11 2 0 M CHG 2 7 1 8 -1 M END
6,807
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4.536138
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4,666
O=C1NC(=O)c2ccccc21
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 1.9808 1.0740 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2521 -0.3006 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -1.2424 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -0.7603 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 0.6108 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 1.5511 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8394 0.8027 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 1.8316 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3663 -0.4978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -1.5009 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -2.6964 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 10 1 0 4 3 2 0 5 6 2 0 5 7 1 0 6 1 1 0 7 9 1 0 8 7 2 0 10 9 1 0 11 10 2 0 M END
6,809
2.74609
0.541797
0.000621
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5.034106
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4,667
O=C1OC(=O)[C@@H]2CC=CC[C@H]12
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.0495 1.4332 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8383 0.6674 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -0.6695 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 -1.4290 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3284 -0.7684 0.6832 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3285 0.7743 0.6772 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3091 1.1429 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 2.2337 -0.8248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8585 -0.0036 -0.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -1.1458 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6141 -2.2397 -0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 3 2 0 2 1 1 0 3 4 1 0 5 4 1 6 6 5 1 0 7 6 1 0 8 7 2 0 9 7 1 0 9 10 1 0 10 5 1 0 11 10 2 0 M END
6,810
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6.432771
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O=C1OC(=O)c2ccccc21
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 1.9980 1.0751 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.3057 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -1.2337 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -0.7276 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 0.6419 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 1.5731 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8116 0.8333 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4679 1.8363 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -0.4405 0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -1.4266 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6581 -2.5968 -0.0009 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 10 1 0 5 6 1 0 5 7 1 0 7 9 1 0 7 8 2 0 10 9 1 0 11 10 2 0 M END
6,811
5.647733
1.031469
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4,669
O=C(O)c1ccccc1C(=O)c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.3501 3.7525 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.3808 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0385 2.0360 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8657 1.0451 -0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 1.4265 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1633 2.7752 -1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5188 -0.3826 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 -0.6669 -0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -1.4448 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 -1.1499 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -2.0865 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 -3.3331 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -3.6322 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -2.7258 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1271 -3.2542 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2411 -4.0661 -2.6533 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -2.8566 -1.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 7 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 8 2 0 9 7 1 0 9 10 2 0 10 11 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 17 1 0 15 14 1 0 16 15 2 0 M END
6,813
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RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 1.0018 -0.0210 -0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 0.0103 -0.1833 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 1.2143 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.4691 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 3.6325 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6611 3.5930 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2993 2.3661 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 1.1678 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -0.0165 -0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -1.1370 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1307 -1.2050 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5055 -2.4250 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 -3.6268 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6461 -3.6519 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -2.4227 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6395 -2.3834 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 11 1 0 3 8 2 0 3 4 1 0 4 5 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 14 13 2 0 15 10 1 0 15 14 1 0 16 15 2 0 M END
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RDKit 3D 24 24 0 0 0 0 0 0 0 0999 V2000 3.0144 -5.4906 -5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 -5.6986 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -4.8476 -3.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4285 -5.0664 -1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 -4.1916 -1.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -4.6232 -1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 -5.6729 -1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6026 -3.5582 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9634 -3.9712 -0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2584 -4.8653 0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4374 -5.2731 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7166 -5.1940 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6519 -4.1711 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0133 -4.4085 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4512 -5.6728 0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5275 -6.7018 0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1638 -6.4806 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2542 -7.6683 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3912 -8.5437 1.6278 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3297 -7.6644 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3035 -8.6826 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7302 -9.9377 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6113 -10.9868 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0186 -12.2528 -1.6976 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 6 5 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 1 0 10 12 1 0 10 11 2 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 18 1 0 17 16 1 0 18 19 2 0 20 21 1 0 20 18 1 0 22 21 1 0 23 22 1 0 24 23 1 0 M END
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COC(=O)c1ccccc1C(=O)OCC[C@H](O)CO
RDKit 3D 19 19 0 0 1 0 0 0 0 0999 V2000 8.3200 -3.8602 -2.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3212 -2.4281 -1.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1016 -1.8467 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -2.4768 -2.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1935 -0.3550 -1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3393 0.2868 -2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3902 1.6765 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2871 2.4413 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 1.8134 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0911 0.4224 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.1484 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7258 0.1894 -1.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 -0.9906 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -1.7182 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9686 -1.4444 2.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 0.0162 2.5514 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3947 0.6047 2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 1.9177 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 0.1744 3.9798 O 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 5 10 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 13 1 0 12 11 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 19 1 1 17 16 1 0 17 18 1 0 M END
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RDKit 3D 19 20 0 0 0 0 0 0 0 0999 V2000 2.8805 0.2241 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1159 1.0923 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8913 2.2527 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 3.0829 1.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 2.7426 2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 1.5868 2.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 0.7614 1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 4.2609 1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 4.8582 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4509 4.4069 -0.8648 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2794 6.1293 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3437 6.2704 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 7.3751 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9629 8.4108 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8937 8.3189 1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0554 7.1880 1.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9960 7.2135 2.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 6.2680 3.1691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 8.4599 2.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 4 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 16 2 0 12 13 2 0 12 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 19 1 0 17 18 2 0 M END
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Nc1ccc2ccccc2c1[N][N]c1ccccc1
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.6181 -1.8305 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -3.0001 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -2.9851 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -1.8003 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -0.6244 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -0.6465 1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 -1.8976 -0.0904 N 0 0 0 0 0 2 0 0 0 0 0 0 4.0713 -0.8004 -0.0627 N 0 0 0 0 0 2 0 0 0 0 0 0 5.3962 -0.8025 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 -1.9454 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5038 -1.7950 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1239 -0.5794 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4326 0.5950 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0817 1.8526 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 2.9828 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 2.8795 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 1.6652 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0585 0.4859 -0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5623 -3.1722 -0.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 8 1 0 7 4 1 0 9 18 1 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 1 0 13 18 2 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 10 1 0 M RAD 2 7 2 8 2 M END
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CNc1ccccc1C(=O)OC
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1872 1.1209 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 -0.2046 0.3361 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -1.3473 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -1.3039 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.4629 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9680 -3.7185 0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -3.7854 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8187 -2.6316 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -2.7454 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 -1.8104 -0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9911 -4.0226 -0.3992 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -4.1883 -0.7351 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 4 5 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 10 9 2 0 11 9 1 0 12 11 1 0 M END
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CCN(C(=O)N(CC)c1ccccc1)c1ccccc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.0060 -1.8988 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 -1.3767 2.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -2.4462 3.1887 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9521 -2.5003 3.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -2.8049 3.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -2.7999 3.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 -2.5073 5.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -2.2081 5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 -2.1921 5.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4858 -2.9339 3.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5620 -2.3665 3.5738 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -4.0933 4.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -4.4774 5.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6152 -5.2659 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 -5.1300 4.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -5.7047 5.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -6.7552 5.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -7.2342 3.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 -6.6598 2.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -5.6216 2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 10 1 0 3 4 1 0 4 9 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 9 8 1 0 10 12 1 0 11 10 2 0 12 13 1 0 14 13 1 0 15 12 1 0 15 16 2 0 17 16 1 0 18 17 2 0 19 20 2 0 19 18 1 0 20 15 1 0 M END
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RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.5150 -0.3959 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6540 -1.4253 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7175 -1.3105 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 -0.1620 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 0.8696 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9939 0.7513 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7213 0.0084 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 1.1574 0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7118 1.3548 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5357 0.3858 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 -0.7692 -0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 -0.9340 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 -2.1366 -1.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0067 -2.0356 -2.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7390 -3.1621 -1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 6 2 0 5 4 1 0 6 1 1 0 7 4 1 0 7 8 2 0 9 8 1 0 10 9 2 0 11 12 2 0 11 10 1 0 12 7 1 0 13 15 1 0 13 12 1 0 14 13 2 0 M CHG 2 13 1 15 -1 M END
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O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
RDKit 3D 27 29 0 0 1 0 0 0 0 0999 V2000 1.8819 -1.7544 0.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -2.1824 0.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -1.5126 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -1.7064 -1.0963 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1669 -0.5322 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2736 -0.1141 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 -0.7107 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7934 0.9841 -1.2738 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 1.1899 -2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9739 0.3179 -2.4289 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7701 1.8946 -0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8103 3.2965 -1.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6896 4.0406 -0.4649 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5613 3.2564 0.8593 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3989 2.0782 0.7161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 2.8988 1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 2.2660 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 2.4882 -0.2921 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.6521 3.7416 0.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 2.3218 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 1.1129 0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7702 0.2536 1.5613 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 0.3241 2.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.8575 2.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 -1.1291 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 5.3838 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 3.8532 -0.9600 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 5 3 1 0 5 6 2 0 6 7 1 0 7 1 1 0 8 6 1 0 11 8 1 6 9 8 1 0 10 9 2 0 10 5 1 0 11 15 1 0 12 27 1 1 12 11 1 0 12 13 1 0 13 26 1 1 13 14 1 0 14 16 1 6 15 14 1 0 17 16 1 0 18 20 1 6 18 17 1 0 18 21 1 0 18 19 2 0 21 22 1 0 22 23 2 0 22 24 1 0 25 22 1 0 M END
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1.63294
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4,687
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RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.8486 1.1220 0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -0.2147 0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 -1.0063 1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.5514 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 -1.4179 2.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6136 -2.7413 2.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8936 -3.1892 1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -2.3498 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 -2.8925 -0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 -4.1468 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 -4.7055 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 -4.0201 -2.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 -2.7715 -2.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2031 -2.2121 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 6 1 0 8 3 1 0 8 7 2 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 M END
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CCn1c2ccccc2c2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 2.2066 -0.5548 1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 -0.0203 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 1.3295 -0.0252 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 1.6649 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4497 0.8310 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 1.4325 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8489 2.8305 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7284 3.6569 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 3.0798 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 3.6161 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5809 4.9119 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1993 5.0831 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 3.9704 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 2.6692 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 2.5018 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 15 1 0 3 2 1 0 3 4 1 0 4 5 2 0 4 9 1 0 5 6 1 0 6 7 2 0 8 7 1 0 9 8 2 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 M END
6,836
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4,689
N#CC(c1ccccc1)c1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.0220 -1.4224 0.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -0.3695 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 0.1512 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -0.3789 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 -1.4367 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 -1.9538 1.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 0.2024 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 0.9741 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8118 1.5789 1.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -0.8565 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 -1.2105 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8782 -2.1915 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -2.8235 -1.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -2.4712 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 -1.4957 -1.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 8 9 3 0 10 7 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 M END
6,837
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4,692
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC
RDKit 3D 21 21 0 0 0 0 0 0 0 0999 V2000 2.6171 -5.0026 4.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -4.6278 5.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -3.1348 5.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 -2.4610 4.2201 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 -1.1074 4.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0987 -0.4791 2.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1702 0.9241 2.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 1.6993 4.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 1.0723 5.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -0.3290 5.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 1.8250 6.4393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0301 -1.1411 1.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 -0.5259 0.5207 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 -2.4816 1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 -3.1456 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -3.5109 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0569 -4.0824 -1.5263 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 -3.0587 -2.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 -3.5157 -3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9626 -5.2078 -1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -4.9070 -1.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 5 4 1 0 5 10 2 0 6 5 1 0 7 6 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 12 14 1 0 12 6 1 0 13 12 2 0 15 14 1 0 16 15 1 0 17 16 1 0 18 17 1 0 19 18 1 0 20 21 1 0 20 17 1 0 M END
6,843
1.586706
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4.362206
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4.802809
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4,695
N#Cc1cccc2ccccc12
RDKit 3D 12 13 0 0 0 0 0 0 0 0999 V2000 2.4290 0.7477 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.6663 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2805 -1.3872 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -0.7239 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 0.7066 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 1.4172 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.3768 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4392 0.6752 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4274 -0.7336 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 -1.4241 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 -2.8556 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -4.0183 0.1993 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 4 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 3 0 M END
6,846
0.608758
4.511715
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-6.337532
-1.885749
4.451783
-13,010.756503