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
6,107
O=C1CCCC1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.7702 -1.0091 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 0.4060 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 1.2962 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 0.3744 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3828 0.7288 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 -1.0729 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 4 1 0 3 2 1 0 4 6 1 0 5 4 2 0 M END
8,452
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O=C1NCCN1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.7313 -1.0144 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1694 0.4331 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 1.1663 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 0.3538 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 0.7081 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 -0.9449 0.1722 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 4 1 0 3 2 1 0 4 6 1 0 5 4 2 0 M END
8,453
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CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.8115 1.2895 -3.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 0.7158 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 1.2979 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 2.7962 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 0.5839 0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9812 1.0376 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 2.0632 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 1.8622 -1.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7028 0.5244 -1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7794 -0.5203 -1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4394 -0.2709 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 0.2493 -1.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2897 3.0403 -1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9125 3.0733 -2.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5975 4.4028 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4396 2.8945 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0077 2.8166 1.1496 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 3 5 1 0 6 3 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 6 1 0 12 9 1 0 13 8 1 0 13 15 1 0 13 16 1 0 14 13 1 0 16 17 1 0 M END
8,455
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CC(C)N(CCN)C(C)C
RDKit 3D 10 9 0 0 0 0 0 0 0 0999 V2000 3.2873 0.7125 1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 1.0875 -0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 2.6172 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 0.3007 -1.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -0.0251 -2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -1.2663 -2.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 -1.5176 -3.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 0.5914 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6001 -0.7147 -1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 1.6134 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 4 1 0 9 8 1 0 10 8 1 0 M END
8,459
0.506147
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2.089834
7.24095
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6,114
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4206 0.0183 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 1.2846 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5409 1.4439 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 0.2976 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.9715 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 -1.1136 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -2.5010 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5435 -2.4721 -0.1804 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7832 -3.1561 -1.2689 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8118 -3.2408 0.8990 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8205 0.3529 -0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 1.3040 -0.7083 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.5880 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.0569 0.1746 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 10 1 0 8 7 1 0 9 7 1 0 11 4 1 0 11 13 1 0 12 11 2 0 M CHG 2 11 1 13 -1 M END
8,462
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C=C/C=C/CC1=C(C)[C@@H](OC(=O)[C@@H]2[C@@H](C=C(C)C)C2(C)C)CC1=O
RDKit 3D 24 25 0 0 1 0 0 0 0 0999 V2000 2.4184 -2.6823 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 -2.6061 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6997 -3.5076 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7720 -3.0079 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 -3.5654 1.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 -1.6751 1.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -1.3648 0.6491 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8876 -1.1289 1.5435 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7466 0.1456 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 1.0447 1.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 0.2546 2.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8500 1.6167 2.9826 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5631 1.0476 4.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 0.4476 5.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 1.7363 4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 1.6988 2.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3366 2.6948 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 3.9496 1.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 2.6167 2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8509 -4.8345 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 -4.7706 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 -5.0300 -3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 -4.9683 -4.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3018 -5.2319 -5.5765 C 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 4 1 0 4 5 2 0 4 6 1 0 7 6 1 0 7 8 1 1 8 9 1 0 11 9 1 6 10 9 2 0 11 12 1 0 11 13 1 0 12 13 1 0 13 15 1 0 13 14 1 0 12 16 1 1 17 16 2 0 18 17 1 0 19 17 1 0 20 3 1 0 21 20 1 0 22 21 2 0 23 22 1 0 24 23 2 0 M END
8,464
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CC(C)NCC(=O)c1ccc(O)c(O)c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 4.0865 0.5983 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -0.8785 -0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -1.6718 -1.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8710 -1.4494 0.5926 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -1.5478 1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3713 -2.3009 2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0653 -3.3092 2.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 -1.7806 3.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8129 -0.6812 3.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2382 -0.2274 4.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -0.8487 5.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3972 -1.9398 6.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9712 -2.4010 4.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -0.3951 7.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 0.8302 4.8502 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 13 2 0 9 8 1 0 9 10 2 0 10 15 1 0 10 11 1 0 11 12 2 0 11 14 1 0 13 12 1 0 M END
8,465
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COc1cc(C(=O)O)ccc1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.2772 0.2432 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 1.0323 0.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 0.3849 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 1.2594 2.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9862 0.7410 3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -0.6366 4.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3195 -1.5056 3.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -0.9821 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3015 -2.9900 3.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -3.7564 2.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -3.4809 4.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 2.5964 2.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 9 1 0 7 6 2 0 8 7 1 0 9 11 1 0 10 9 2 0 12 4 1 0 M END
8,468
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COB(OC)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 1.1346 -0.3031 0.0358 B 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 0.6602 0.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 1.9717 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -1.3399 -0.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -1.3746 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4477 -0.3398 0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 0.2566 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 2 3 1 0 4 1 1 0 5 4 1 0 6 7 1 0 M END
8,470
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CCN(CC)CC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 3.3313 0.3772 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1373 1.0450 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 0.1609 -1.4649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8999 0.6771 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.4739 -2.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8241 -0.2756 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8862 0.8098 -1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 M END
8,471
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COP(OC)OC
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 4.0709 0.4592 1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 0.9638 0.1776 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 0.0148 -1.1486 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 1.0532 -1.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2313 2.4469 -2.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3753 0.2461 -1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 -0.6215 -2.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 6 1 0 M END
8,472
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Nc1cc(C(F)(F)F)ccc1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.4157 -0.0512 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 1.1822 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 1.2421 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 0.0782 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -1.1529 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 -1.2150 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.5735 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6397 -2.5041 -0.1453 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9178 -3.2518 -1.2507 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9304 -3.3376 0.9170 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 0.1349 0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 2.8160 0.0491 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 12 1 0 4 3 2 0 4 11 1 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 7 10 1 0 8 7 1 0 9 7 1 0 M END
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NC(=O)Nc1cc[c]cc1.[O][As](O)O
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 -0.7536 1.1537 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 1.2380 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 0.0763 0.0810 C 0 0 0 0 0 3 0 0 0 0 0 0 0.7704 -1.1612 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -1.2479 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3994 -0.0889 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -0.1022 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 -1.0907 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9196 -0.9119 0.0208 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -2.2499 -0.7903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 0.1839 0.1090 As 0 0 0 0 0 3 0 0 0 0 0 0 4.1943 0.4091 1.4637 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7371 -1.3362 -0.7189 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 1.4761 -1.0871 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 4 5 1 0 6 7 1 0 6 5 2 0 8 9 2 0 8 7 1 0 10 8 1 0 11 12 1 0 13 11 1 0 14 11 1 0 M RAD 2 3 2 12 2 M END
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C/C(O)=N\c1ccc(S(=O)(=O)Cl)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.0120 -0.8695 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7900 -1.9537 3.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 -3.3493 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -3.0748 4.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -4.4795 2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0366 -0.4401 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 -2.0700 2.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 -4.3293 3.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1480 -5.8880 3.3612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2576 -0.9347 2.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 0.6313 0.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -6.9565 4.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7043 -5.4893 5.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -5.7681 4.4726 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 4 2 0 3 7 2 0 3 5 1 0 5 8 2 0 6 10 2 0 7 2 1 0 8 4 1 0 8 14 1 0 9 14 1 0 10 7 1 0 11 6 1 0 12 14 2 0 14 13 2 0 M END
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CC(=O)Nc1ccc(S(N)(=O)=O)cc1
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CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1
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Nc1ncc([N+](=O)[O-])s1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.9992 0.0625 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 1.2548 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 1.0154 0.3152 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -0.7079 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2089 -1.0441 -0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 -1.6280 0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 2.5531 0.0511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 2.6459 -0.1564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1762 3.5024 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 2 0 2 7 1 0 2 3 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 9 1 0 8 7 2 0 M CHG 2 7 1 9 -1 M END
8,486
4.07873
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6,134
O=[N+]([O-])c1cccc(Cl)c1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.7585 1.1664 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 1.2533 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 0.0736 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 -1.1804 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.2345 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3913 -0.0730 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 -2.7916 0.2134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8409 0.1471 -0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3504 1.2616 -0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -0.9091 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 7 1 0 6 5 1 0 8 3 1 0 8 10 1 0 9 8 2 0 M CHG 2 8 1 10 -1 M END
8,489
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6,136
Cc1ccc([N+](=O)[O-])cc1Cl
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.0237 0.0098 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5219 0.0061 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 1.1973 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6520 1.2017 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -0.0238 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -1.2324 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2352 -1.1989 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -0.0320 -0.5142 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3478 1.0544 -0.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -1.1262 -0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 2.7463 -0.0518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 3 11 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 1 0 10 8 2 0 M CHG 2 8 1 9 -1 M END
8,491
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6,138
CC(=O)c1cccc([N+](=O)[O-])c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.1359 1.2667 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 -0.0689 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2389 -0.1316 0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -1.3314 0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -1.3207 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -2.5323 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 -3.7576 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -3.7614 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5962 -2.5607 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -2.5150 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3046 -1.4195 -0.6385 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 -3.5966 -0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 2 1 0 4 9 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 9 1 0 10 6 1 0 11 10 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
8,494
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6,139
O=C(Cl)c1cccc([N+](=O)[O-])c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8384 1.1703 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5528 1.2645 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 0.1025 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 -1.1577 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6641 -1.2203 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -0.0760 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -2.5448 -0.0483 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -3.5355 -0.0742 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5455 -2.5683 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 0.1001 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5147 -0.8725 -0.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 1.7465 -0.1624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 7 9 1 0 8 7 2 0 10 3 1 0 11 10 2 0 12 10 1 0 M CHG 2 7 1 9 -1 M END
8,495
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3.892394
0.076593
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6,140
O=C(O)c1cccc(C(=O)O)c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8473 1.1715 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 1.3177 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3699 0.1887 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 -1.0861 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 -1.2387 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.0987 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -2.5801 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -2.7275 -0.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 -3.6474 0.2806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 0.2587 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5680 -0.6637 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 1.4225 -0.5577 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 10 1 0 3 2 1 0 3 4 2 0 4 5 1 0 6 1 1 0 6 5 2 0 7 5 1 0 7 9 1 0 8 7 2 0 10 11 2 0 12 10 1 0 M END
8,496
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4.432647
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5.59194
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6,141
O=C(O)c1cccc([N+](=O)[O-])c1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.9612 1.1486 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 1.2117 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 0.0451 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -1.1920 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8573 -1.2314 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6175 -0.0813 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -2.5394 -0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8398 -3.5372 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -2.5508 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6653 0.1935 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 1.1772 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -0.8370 -0.8479 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 11 2 0 12 10 1 0 M CHG 2 7 1 9 -1 M END
8,497
-1.800636
1.59495
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4.938866
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6,143
COC(=O)c1ccc(OC)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 2.9006 -1.3878 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7394 0.0239 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 0.7234 -1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9671 2.1144 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3591 2.9195 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9485 2.3551 -3.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 0.9695 -3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 0.1499 -2.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 3.1649 -4.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 2.7128 -5.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 4.4906 -4.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5637 5.3281 -5.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 2 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 2 0 8 3 1 0 9 11 1 0 9 6 1 0 10 9 2 0 12 11 1 0 M END
8,499
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1.641616
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5.30622
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6,146
O=C(Cl)c1ccc([N+](=O)[O-])cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7507 1.1703 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 1.2511 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3708 0.0671 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 -1.1862 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -1.2580 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3877 -0.0828 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -0.0605 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 0.9233 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -1.6904 0.0184 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 0.1450 -0.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3540 1.2639 -0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 -0.9136 -0.0581 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 9 1 0 8 7 2 0 10 3 1 0 10 12 1 0 11 10 2 0 M CHG 2 10 1 12 -1 M END
8,502
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0.012841
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4.854511
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6,148
Cc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 0.8741 0.2143 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 0.0970 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 -1.1527 -0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4377 -1.2616 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 -0.0598 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5518 1.1797 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 1.2513 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -0.0448 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3025 1.0160 -0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3927 -1.3475 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 -1.3733 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4655 -2.5910 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 -3.7900 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -3.7693 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -2.5480 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1666 -2.5760 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 -3.6547 -0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9850 -2.5611 -0.0776 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 18 1 0 4 3 1 0 4 16 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 8 5 1 0 8 10 1 0 9 8 2 0 10 15 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 1 0 15 14 1 0 16 17 2 0 M END
8,509
0.241605
0.950211
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3.997352
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6,149
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc(Cl)c21
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 3.7094 0.6568 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 1.3580 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2901 0.6697 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 -0.7349 -0.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 -1.4133 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7031 -0.7392 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -2.8807 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0568 -3.3468 1.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 -3.4999 -0.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -1.4474 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -2.6358 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -0.6494 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 0.7665 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 1.4873 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 2.7022 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5179 1.4216 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.6920 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 -0.6977 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 -1.3697 -0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 3.1580 0.2158 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 7 1 0 6 5 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 M CHG 2 7 1 8 -1 M END
8,510
-0.880602
2.400096
0.408709
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3.989189
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6,151
O=C1c2ccccc2C(=O)c2c(O)cccc21
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 3.6929 0.7025 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 -0.6972 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4860 -1.3948 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2720 -0.6974 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 0.7111 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 1.4031 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0025 1.4830 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 2.7092 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2782 0.7075 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -0.7112 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 -1.4585 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -2.7041 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 -1.4117 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 -0.6894 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 0.6967 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4810 1.4034 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -2.7485 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 9 1 0 7 5 1 0 8 7 2 0 9 10 2 0 10 13 1 0 10 11 1 0 11 4 1 0 11 12 2 0 13 17 1 0 14 13 2 0 15 14 1 0 16 9 1 0 16 15 2 0 M END
8,512
1.282978
0.268686
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3.496663
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6,152
Nc1cccc2c1C(=O)c1cccc(N)c1C2=O
RDKit 3D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7115 0.6816 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4997 1.3842 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3012 0.6808 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -0.7379 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -1.4467 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -0.7004 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5725 -2.8037 0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 -1.4551 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -2.6956 -0.0018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -0.6580 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 0.7607 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0350 1.4779 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1039 2.7184 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 1.4695 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 0.7231 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -0.6588 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4588 -1.3614 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 2.8265 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 4 1 0 9 8 2 0 10 8 1 0 11 10 2 0 11 12 1 0 12 13 2 0 12 3 1 0 14 11 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 10 1 0 18 14 1 0 M END
8,513
0.00022
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3.118425
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6,154
O=C(O)c1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -0.6959 1.1434 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6879 1.1398 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.0394 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 -1.2420 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6839 -1.3109 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 -0.0809 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 -0.0349 -0.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 1.0393 -0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -1.0663 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 -2.6233 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9562 -2.9846 1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4723 -3.2672 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5278 -2.4768 0.2162 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7428 -2.3567 0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 -3.5281 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 2.4287 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7379 3.4500 -0.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 2.3795 0.1333 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 16 1 0 2 3 1 0 4 3 2 0 4 13 1 0 5 10 1 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 7 8 1 0 9 7 2 0 10 11 2 0 12 10 1 0 13 15 1 0 14 13 2 0 16 18 1 0 17 16 2 0 M CHG 6 7 1 8 -1 13 1 15 -1 16 1 18 -1 M END
8,518
0.070302
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4.639541
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COC(=O)c1ccccc1C(=O)OC
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C=CCOC(=O)c1ccccc1C(=O)OCC=C
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 3.8828 3.2032 -2.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9878 3.0710 -3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5340 1.7480 -3.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8686 1.5291 -3.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 0.8930 -2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 0.4706 -1.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3471 0.8286 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 1.9379 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4497 1.9640 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8886 0.8772 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0653 -0.2386 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8007 -0.2795 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0061 -1.5498 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4358 -2.0370 -1.7047 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0594 -2.1155 0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3507 -3.3775 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8924 -3.1530 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2676 -3.5988 1.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 3 4 1 0 4 5 1 0 5 7 1 0 5 6 2 0 7 12 2 0 8 7 1 0 8 9 2 0 9 10 1 0 10 11 2 0 12 13 1 0 12 11 1 0 13 15 1 0 14 13 2 0 15 16 1 0 16 17 1 0 17 18 2 0 M END
8,560
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CCCCCOC(=O)c1ccccc1C(=O)OCCCCC
RDKit 3D 22 22 0 0 0 0 0 0 0 0999 V2000 5.9284 -8.8849 1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7226 -10.1824 1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8857 -10.1043 2.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2404 -9.5976 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2768 -8.1200 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6090 -7.7243 0.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4642 -7.3558 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1668 -7.3133 3.0843 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8276 -7.0584 1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2863 -7.7503 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6003 -7.6027 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 -6.7658 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0275 -6.0671 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7052 -6.1890 2.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3066 -5.3372 3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9909 -5.1964 4.2074 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1546 -4.6812 2.9919 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6418 -3.9098 4.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2688 -3.3846 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2490 -2.4029 2.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3952 -0.9120 2.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7362 -0.4987 3.4865 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 6 5 1 0 6 7 1 0 7 8 2 0 9 7 1 0 9 14 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 17 15 1 0 17 18 1 0 19 18 1 0 20 21 1 0 20 19 1 0 21 22 1 0 M END
8,561
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6,177
Nc1ccc([N][N]c2ccccc2)c2ccccc12
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 -0.9767 -0.9516 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 0.2076 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 0.1446 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -1.0925 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 -2.2511 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -2.1812 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.2885 0.1464 N 0 0 0 0 0 2 0 0 0 0 0 0 3.8280 -0.2376 -0.1155 N 0 0 0 0 0 2 0 0 0 0 0 0 5.2060 -0.4182 -0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8520 -1.6458 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2313 -1.7577 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0136 -0.6451 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3842 0.6367 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 1.7955 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 3.0217 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 3.1403 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 2.0325 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 0.7525 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3809 -0.7847 -0.8950 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 4 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 18 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 9 1 0 19 12 1 0 M RAD 2 7 2 8 2 M END
8,562
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CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
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8,567
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COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1
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3.557977
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4.367427
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6,183
O=C(c1ccccc1)c1ccc(O)cc1O
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4.101216
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4.650426
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6,185
CCCCOC(=O)c1ccccc1C(=O)O
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8,575
0.368571
0.093025
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5.589218
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CCn1c2ccccc2c2cc(N)ccc21
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CC(=O)OC1=C(OC(C)=O)C(=O)OC1=O
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8,604
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O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.0636 1.2465 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 -0.0951 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -1.1349 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 -0.7844 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 0.5513 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7070 1.5899 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.6124 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 1.5738 -0.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -0.7590 0.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 -1.6616 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -2.8652 0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -1.2543 -0.0271 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 -1.3844 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9729 -1.9173 1.6229 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -2.6020 2.6639 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1625 0.1823 2.6227 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 10 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 9 1 0 8 7 2 0 10 9 1 0 11 10 2 0 12 9 1 0 12 13 1 0 13 16 1 0 13 15 1 0 14 13 1 0 M END
8,607
4.800502
1.452115
-0.611449
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4.753829
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6,207
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.6978 -3.6632 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 -4.2709 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -3.8468 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 -2.8146 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 -2.2002 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 -2.6309 -0.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 -2.4996 -0.4303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -1.2077 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 -0.2772 -0.0931 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -1.0662 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7361 0.2299 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1086 0.3906 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9257 -0.7104 -0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -2.0019 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -2.1616 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2919 -0.5543 -1.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 1.3314 -0.1880 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 8 1 0 7 4 1 0 8 9 2 0 10 11 2 0 10 8 1 0 11 17 1 0 12 11 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 10 1 0 16 13 1 0 M END
8,609
2.443488
-1.840753
-1.691211
-5.801467
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4.753829
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6,208
CCOC(=O)C(CC)C(=O)OCC
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.7123 2.0242 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7944 0.5390 0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 -0.4445 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -0.2597 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5784 0.5393 -2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -1.0722 -0.8028 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 -0.9501 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4898 0.1544 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 -0.3424 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0845 0.3682 -0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -1.2021 -2.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -1.2180 -2.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -2.1609 -2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 7 8 1 0 7 6 1 0 9 10 2 0 9 3 1 0 11 9 1 0 12 13 1 0 12 11 1 0 M END
8,610
-1.327225
-2.166463
0.091644
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0.117009
7.485852
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6,210
Nc1ccccc1C(=O)OCCc1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.5146 -1.2386 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -1.3093 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -0.8780 -0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0544 -0.3677 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6379 -0.3023 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 -0.7332 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 0.0641 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 -1.0694 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -0.6825 -0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5406 -0.0004 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1169 0.2781 1.6341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8792 0.3399 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2830 -0.0855 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5456 0.1925 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4433 0.9162 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 1.3527 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7899 1.0858 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4444 1.5736 2.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 8 1 0 7 4 1 0 9 8 1 0 9 10 1 0 10 11 2 0 12 10 1 0 12 17 1 0 13 12 2 0 14 13 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 M END
8,615
0.596614
-0.198682
0.193292
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4.503484
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6,211
COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12
RDKit 3D 19 21 0 0 0 0 0 0 0 0999 V2000 4.3187 0.6157 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -0.0983 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 0.4165 -1.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -1.5827 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6793 -2.5782 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1116 -3.8359 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -3.4694 -1.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -2.1153 -1.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -4.3775 -2.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 -5.7224 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5579 -6.1428 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -5.1861 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 -7.5621 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -8.4469 -1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 -8.0101 -2.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3176 -8.7244 -3.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8295 -6.6303 -2.5161 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -2.4014 1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -2.6358 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 1 0 4 5 2 0 5 18 1 0 6 12 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 4 1 0 9 10 2 0 9 7 1 0 10 11 1 0 11 13 1 0 11 12 2 0 14 13 2 0 15 14 1 0 16 15 2 0 17 15 1 0 17 10 1 0 18 19 1 0 M END
8,616
-1.733378
3.301453
4.813431
-5.845006
-1.752413
4.092592
-23,970.844135
6,213
Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.6763 1.2554 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 1.2186 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4247 -0.0025 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -1.2143 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6868 -1.1963 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3665 0.0277 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1083 0.0503 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -2.6870 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5698 -2.7258 -0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 -0.0205 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 2.7038 0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 2.7385 0.0029 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 12 1 0 2 11 1 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 1 1 0 6 7 1 0 8 5 1 0 9 4 1 0 10 3 1 0 M END
8,620
0.253813
1.20348
-0.002537
-6.729376
-1.610914
5.118462
-79,685.264696
6,215
Nc1cc(Cl)cc(C(=O)O)c1Cl
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7147 1.2612 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6474 1.3083 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 0.1598 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.0798 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.1297 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 0.0315 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 -0.0050 0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 -2.6645 0.4922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 -2.2421 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 -2.1925 -0.7483 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -3.3181 0.6873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3933 2.8594 -0.6756 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 8 1 0 6 5 1 0 6 7 1 0 9 4 1 0 9 11 1 0 10 9 2 0 12 2 1 0 M END
8,630
-5.736789
1.554769
0.960619
-6.419166
-1.687106
4.73206
-37,969.400266
6,216
O=C1OC(=O)C(OC(=O)c2ccccc2)=C1OC(=O)c1ccccc1
RDKit 3D 25 27 0 0 0 0 0 0 0 0999 V2000 -0.9505 0.7338 -1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 0.0157 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -0.1524 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 0.4026 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1885 1.1247 -2.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 1.2882 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 0.2673 -1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 0.7301 -2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -0.5301 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1302 -0.5552 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 -1.6151 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3342 -1.1275 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3639 -1.7351 -0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2579 0.2481 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9328 0.6545 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 1.7798 0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6689 -2.9011 -0.7324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9666 -3.8623 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2565 -3.5421 1.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8355 -5.2352 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5152 -5.5017 -1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4098 -6.8209 -2.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6220 -7.8731 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -7.6089 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0495 -6.2938 0.6117 C 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 1 0 8 7 2 0 9 10 1 0 10 11 2 0 10 15 1 0 11 12 1 0 12 13 2 0 12 14 1 0 15 14 1 0 15 16 2 0 17 11 1 0 17 18 1 0 18 19 2 0 20 18 1 0 20 25 1 0 21 20 2 0 22 21 1 0 22 23 2 0 23 24 1 0 24 25 2 0 M END
8,632
-6.080124
-4.710887
-1.725849
-7.453198
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4.658589
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6,217
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1N
RDKit 3D 20 21 0 0 1 0 0 0 0 0999 V2000 0.8299 0.1740 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -0.4888 -0.1784 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0395 -2.0317 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 -2.6043 -1.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5593 -2.1763 -2.2859 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4988 -0.6289 -2.3211 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3748 0.0008 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -0.0020 -2.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6271 0.1423 -4.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 -0.2914 -4.9824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 0.8500 -4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 1.3118 -3.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9565 1.9444 -4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1145 2.1272 -5.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1443 1.6956 -6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9657 1.0576 -6.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 0.6937 -7.1219 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 -2.8024 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -4.3056 -1.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0938 -2.6174 -2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 18 1 1 6 5 1 0 6 7 1 0 7 2 1 0 6 8 1 1 9 8 1 0 10 9 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 16 1 0 18 19 1 0 20 18 1 0 M END
8,633
0.341296
-0.301785
0.000622
-5.434114
-0.919745
4.514369
-23,622.34486
6,218
COC(=O)c1ccccc1N
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2721 0.1919 2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 0.2501 2.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1255 0.0461 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -0.1751 0.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 0.1290 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3925 0.4537 2.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 0.5716 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3741 0.3627 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6154 0.0380 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2097 -0.0943 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4943 -0.4628 -1.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 5 6 2 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 5 1 0 11 10 1 0 M END
8,635
0.313172
0.54254
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4.514369
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6,219
Clc1ccc(C(Cl)Cl)c(Cl)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.3279 -0.0497 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 1.1225 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 1.1255 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 -0.1148 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7161 -1.3018 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 -1.2588 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5761 -2.7548 0.0233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1760 -0.2461 0.3650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 2.4647 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 2.9070 1.4663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 2.6261 -1.4817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 6 7 1 0 6 5 1 0 9 3 1 0 9 10 1 0 11 9 1 0 M END
8,637
-2.59042
0.171726
-0.333989
-7.205575
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5.662689
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6,223
CCN(CC)CC(C)(C)COC(=O)[C@@H](CO)c1ccccc1
RDKit 3D 22 22 0 0 1 0 0 0 0 0999 V2000 3.9353 1.1221 0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 1.6848 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8093 1.2546 -1.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4588 2.1963 -2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 3.4479 -2.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2358 -0.1385 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.9974 -2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8887 -1.0901 -2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -0.4185 -4.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 -2.4348 -2.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0469 -2.5209 -3.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1674 -2.8102 -2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2156 -2.9541 -1.6417 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3851 -2.9477 -3.7611 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1608 -4.0858 -4.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7336 -5.2885 -4.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 -1.6397 -4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 -1.0374 -5.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 0.1495 -6.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6287 0.7570 -5.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4106 0.1673 -4.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9953 -1.0208 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 3 1 0 7 8 1 0 7 6 1 0 9 7 1 0 10 7 1 0 11 12 1 0 11 10 1 0 12 13 2 0 14 12 1 0 15 16 1 0 14 15 1 6 17 22 2 0 17 14 1 0 18 17 1 0 19 20 1 0 19 18 2 0 20 21 2 0 21 22 1 0 M END
8,645
1.251092
1.319145
-1.071557
-5.534796
-0.370075
5.164721
-26,770.448104
6,226
O=C(C(=O)c1ccccc1)c1ccccc1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.2931 -2.6933 -3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -3.2184 -2.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -2.6030 -1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3752 -1.4525 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 -0.9320 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 -1.5471 -2.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -0.7661 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7888 0.2191 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6266 -1.2478 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -1.3919 -0.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 -1.4438 1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -1.8131 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8840 -2.0463 2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 -1.9180 4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6878 -1.5542 3.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2108 -1.3158 2.5675 C 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 4 7 1 0 5 4 1 0 6 5 2 0 7 9 1 0 7 8 2 0 9 11 1 0 10 9 2 0 11 12 2 0 11 16 1 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 M END
8,651
-1.002132
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0.994221
-6.43005
-2.280314
4.149736
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6,227
Cc1ccc(C(=O)c2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 0.0383 0.4561 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5376 0.2755 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.3781 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7840 1.2067 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 -0.0780 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4836 -1.1864 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -1.0077 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 -0.1940 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5004 0.6968 -0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5360 -1.3917 0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -2.1106 1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7710 -3.1721 2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9955 -3.5338 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -2.8184 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7816 -1.7473 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 7 6 1 0 8 5 1 0 8 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 M END
8,652
-2.162159
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1.23122
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4.873559
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6,228
O=C(c1ccccc1)c1ccc(Cl)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.9037 -0.2362 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 0.5710 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 0.4174 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 -0.5637 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.3646 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3073 -1.1957 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 -0.6421 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 0.3568 -0.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 -1.9353 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -3.1940 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2471 -4.3613 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -4.2644 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -3.0232 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 -1.8676 -1.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4493 -5.7300 -1.3857 Cl 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 10 2 0 9 7 1 0 11 10 1 0 12 11 2 0 13 14 2 0 13 12 1 0 14 9 1 0 15 12 1 0 M END
8,653
-2.706806
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6,229
COc1cc(C=O)cc(OC)c1O
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.4832 -1.2380 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 0.0248 0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 0.8320 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 2.1107 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2341 2.9949 -1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1693 2.6059 -2.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 1.3398 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3661 0.4461 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 -0.7778 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 0.8091 -3.5962 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1247 1.6321 -4.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6366 4.3399 -1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8864 5.1761 -2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 7 1 0 6 5 2 0 7 8 2 0 8 9 1 0 8 3 1 0 10 7 1 0 11 10 1 0 12 5 1 0 13 12 2 0 M END
8,655
1.177675
-2.976727
-1.580878
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4.625935
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6,230
CC(=O)Nc1cccc(C)c1C
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.1035 1.7118 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1224 0.6070 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 -0.7050 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -1.6938 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -1.3813 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.0793 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3303 0.9046 -0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -3.0008 0.9892 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3802 -4.1367 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4951 -4.1912 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -5.3706 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 -1.0719 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 3 12 1 0 4 3 1 0 4 8 1 0 5 4 2 0 6 7 2 0 6 5 1 0 7 2 1 0 9 8 1 0 9 11 1 0 10 9 2 0 M END
8,656
-3.506413
0.394449
1.515482
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5.567449
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6,231
CCc1ccccc1CC
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.2527 0.7528 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 0.2052 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -1.1557 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9293 -1.2131 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4056 -2.4259 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 -3.6184 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8082 -3.5757 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -2.3628 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 -2.4007 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -2.4531 -2.2237 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 3 1 0 8 7 2 0 9 8 1 0 10 9 1 0 M END
8,657
-0.280535
0.234123
-0.266651
-6.250455
0.171432
6.421887
-10,599.067681
6,233
O=[N+]([O-])c1cc(Cl)ccc1Oc1ccc(Cl)cc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -2.3286 2.1110 -2.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 2.2658 -3.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 1.6937 -2.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1283 0.9653 -1.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 0.8183 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 1.3942 -1.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7498 1.1518 -1.1215 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6806 2.1466 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 1.8395 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0364 2.7869 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6833 4.0738 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3430 4.4108 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3543 3.4478 -0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9301 5.2832 -0.4673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4560 0.5137 -1.7644 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5648 0.1195 -1.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -0.0912 -2.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6540 1.8907 -3.3981 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 6 7 1 0 6 5 1 0 7 8 1 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 11 14 1 0 13 12 1 0 15 16 1 0 15 9 1 0 17 15 2 0 18 3 1 0 M CHG 2 15 1 16 -1 M END
8,659
1.747778
3.092239
1.271447
-6.576992
-2.555149
4.021843
-45,230.518639
6,234
O=C(O)CSc1ccccc1C(=O)O
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.4434 -0.5777 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.6603 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 0.7779 0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 -0.3295 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7688 -1.5876 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -1.6932 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6110 -2.8217 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6315 -2.8699 -0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -3.9489 0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.1215 0.6624 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 0.0174 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6116 1.3424 -1.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6815 1.4209 -2.9371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 2.4289 -0.9671 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 10 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 11 10 1 0 12 11 1 0 12 14 1 0 13 12 2 0 M END
8,660
-4.866251
-0.319843
4.325605
-6.821894
-1.776903
5.044991
-28,486.614983
6,235
CN1C=CC=C2C=C(NC(=O)NC3=CC4=CC=CN(C)C4C=C3)C=CC21
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 1.6774 0.0050 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -0.6478 -2.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8966 -0.0528 -4.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 -0.6145 -4.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 -1.8154 -4.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -2.4679 -3.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 -1.8573 -2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9389 -2.5010 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -3.7016 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -4.3234 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7217 -3.6987 -3.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -5.5479 -1.6091 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -6.3057 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3520 -5.9755 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 -7.4873 -0.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8639 -8.4580 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 -8.3639 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5245 -9.4001 2.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2963 -10.5491 2.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 -10.6317 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 -9.6103 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4818 -11.5493 3.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9528 -11.4512 4.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 -10.3464 4.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -9.3263 3.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2767 -12.7510 2.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 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 7 6 1 0 7 8 1 0 8 9 2 0 10 12 1 0 10 9 1 0 11 10 2 0 12 13 1 0 13 14 2 0 15 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 25 2 0 19 20 1 0 19 18 1 0 19 22 1 0 21 16 1 0 21 20 2 0 22 23 1 0 23 24 2 0 25 24 1 0 26 22 1 0 M END
8,662
0.783893
-0.470149
-1.209183
-11.551233
-7.945724
3.605509
-30,097.806359
6,236
Oc1ccc2ccccc2c1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 2.4276 0.7428 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 -0.6727 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -1.3900 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 -0.7287 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2146 -1.4384 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -0.7609 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 0.6581 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 1.3642 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 0.7043 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2242 1.4129 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 -1.3840 0.0301 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 5 1 0 6 5 2 0 6 11 1 0 7 6 1 0 8 9 1 0 8 7 2 0 9 4 1 0 10 1 1 0 10 9 2 0 M END
8,663
0.350617
-1.021637
0.012348
-5.583776
-0.897976
4.685801
-12,547.427809
6,237
[O][N]N(O)c1ccccc1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.6068 -0.0563 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 1.1649 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 1.2098 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 0.0097 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5169 -1.2274 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8738 -1.2469 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5872 0.0500 -0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3573 -1.0194 0.0022 N 0 0 0 0 0 2 0 0 0 0 0 0 4.5725 -0.7280 -0.0241 O 0 0 0 0 0 1 0 0 0 0 0 0 3.2006 1.2791 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 4 1 0 7 8 1 0 9 8 1 0 10 7 1 0 M RAD 2 8 2 9 2 M END
8,665
-3.051016
0.906259
0.010908
-6.378349
-1.814999
4.563349
-13,389.900325
6,238
Clc1ccc(C/C(=C\CN2CCCC2)c2ccccc2)cc1
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 2.3136 3.4889 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5058 3.8221 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3178 2.4588 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 1.6671 -0.7604 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 1.9639 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3520 0.2464 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -0.5729 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 -0.5339 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 0.4191 -2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5177 -0.2665 -3.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5927 0.1742 -4.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8886 -0.4138 -5.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0956 -1.4644 -6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0213 -1.9301 -5.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7429 -1.3279 -4.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4592 -2.2180 -7.5993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 -1.4465 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1760 -1.0219 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1503 -1.8753 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8209 -3.1807 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 -3.6242 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.7692 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 6 4 1 0 6 7 1 0 8 7 2 0 8 17 1 0 9 8 1 0 10 9 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 10 1 0 16 13 1 0 17 18 2 0 17 22 1 0 18 19 1 0 19 20 2 0 21 20 1 0 22 21 2 0 M END
8,669
-0.995467
1.190938
2.450035
-5.842284
-0.718381
5.123904
-35,110.926874
6,239
Nc1ccc(-c2ccc(Cl)cc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7033 1.1339 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6818 1.2277 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4817 0.0726 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -1.1738 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5454 -1.2554 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3550 -0.1071 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 -0.2011 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 0.7610 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 0.6816 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6335 -0.3806 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9138 -1.3547 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5256 -1.2561 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3886 -0.4933 -0.3934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8691 0.1575 0.1621 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 12 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 10 1 0 M END
8,675
4.145131
0.316834
-0.908366
-5.360643
-0.631304
4.729339
-26,619.705319
6,243
c1ccc(Nc2ccc3ccccc3c2)cc1
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 -1.2972 -0.0377 1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 0.9286 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5698 0.8084 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -0.2785 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -1.2382 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -1.1165 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -0.3301 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5657 -1.4223 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -1.2152 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8562 -2.2818 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 -2.0865 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1319 -3.1475 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -4.4590 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -4.6810 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3657 -3.6098 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 -3.7946 -0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -2.7427 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 6 1 0 7 4 1 0 8 7 1 0 8 9 2 0 10 11 2 0 10 9 1 0 12 11 1 0 13 12 2 0 14 15 2 0 14 13 1 0 15 10 1 0 16 17 2 0 16 15 1 0 17 8 1 0 M END
8,679
-0.013357
0.756409
-0.133459
-5.036827
-0.922466
4.114361
-18,294.108875
6,245
CC1=C(CCO)[SH]=CN1Cc1cnc(C)[nH]c1=O
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.3876 -2.0723 -1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -1.6310 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 -2.3942 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 -1.4057 1.2407 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.0281 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -0.2857 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 0.7930 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 1.0401 0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 0.7502 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8109 1.0214 1.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 1.6235 2.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2132 1.9635 2.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8932 1.7115 1.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 2.0519 2.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 1.9691 3.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7434 -3.8613 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1459 -4.5838 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2937 -3.9833 1.9235 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 4 1 0 5 4 2 0 6 5 1 0 7 6 1 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 11 15 1 0 13 14 2 0 13 12 1 0 16 3 1 0 16 17 1 0 17 18 1 0 M END
8,682
0.386949
-2.349585
-2.282504
-9.915829
-5.265403
4.650426
-32,098.588492
6,247
CCCCN(CCCC)C(=S)S
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 4.8612 -1.6574 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 -2.2371 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8573 -2.9492 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 -2.0011 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7174 -2.7018 2.9849 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7420 -3.2034 3.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -2.1813 5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 -2.7342 6.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 -1.7255 7.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0537 -2.8472 3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1952 -2.3029 2.0101 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5696 -3.7108 4.6134 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 10 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 12 1 0 11 10 2 0 M END
8,685
-4.096061
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1.287509
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4.938866
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6,248
CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 19 19 0 0 0 0 0 0 0 0999 V2000 5.1534 6.7217 -2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2409 6.5506 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 5.4905 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 5.6084 -0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 4.4043 -1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7570 3.2977 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 3.5100 -3.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 3.6991 -4.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 2.6417 -5.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 1.3003 -4.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 0.2760 -5.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5008 0.5794 -6.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 1.9182 -6.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1010 2.9354 -6.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 4.5980 -6.7148 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2939 -0.6611 -7.5761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -1.3734 -5.0760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 5.9669 0.3328 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 8.1222 -0.6798 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 19 1 0 2 18 1 0 3 2 1 0 3 4 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 10 2 0 9 8 1 0 11 17 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 14 1 0 16 12 1 0 M END
8,686
-0.329318
-1.136602
-0.687645
-6.612367
-1.346964
5.265403
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6,249
c1ccc([N][N]Nc2ccccc2)cc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.4903 0.8908 -5.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 1.3795 -4.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 1.0309 -2.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9756 0.1827 -2.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8047 -0.3130 -3.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 0.0461 -4.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 -0.1429 -1.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1657 -0.9401 -0.6212 N 0 0 0 0 0 2 0 0 0 0 0 0 3.1549 -1.0957 0.6346 N 0 0 0 0 0 2 0 0 0 0 0 0 4.1803 -1.9314 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1738 -2.1192 2.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1361 -2.9226 3.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.5471 2.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 -3.3618 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1692 -2.5615 0.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 7 1 0 5 4 2 0 6 5 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 10 1 0 M RAD 2 8 2 9 2 M END
8,689
-0.586822
0.506473
-0.500976
-5.461325
-1.526559
3.934766
-17,091.618866
6,252
CCCOC(=O)c1ccc(C(=O)OCCC)nc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 2.6333 2.8723 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 1.3593 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 0.5405 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 0.8497 1.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 0.2277 2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4423 -0.5441 3.1898 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4709 0.5960 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1878 0.0298 3.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4705 0.2852 3.9429 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1067 1.1319 3.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 1.7511 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 1.4769 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5581 1.3809 3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1416 0.9031 4.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1315 2.2153 2.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5264 2.5228 2.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0057 3.4205 1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9842 2.7468 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 7 1 0 5 6 2 0 7 8 2 0 8 9 1 0 10 13 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 7 1 0 13 14 2 0 15 16 1 0 15 13 1 0 17 16 1 0 18 17 1 0 M END
8,693
-0.957568
3.182952
-4.684558
-7.189248
-2.125209
5.064039
-23,437.19836
6,254
CCCCOC(=O)c1ccccc1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 3.8213 -2.5214 -1.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1699 -2.1230 -2.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5715 -0.6804 -1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9200 -0.3073 -2.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3371 1.0205 -2.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8760 2.0471 -2.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 1.9013 -3.9096 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3754 3.3685 -2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9659 4.5130 -3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 5.7714 -2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 5.8944 -1.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6689 4.7561 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2304 3.4945 -1.3679 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 6 8 1 0 6 5 1 0 7 6 2 0 8 13 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 12 1 0 M END
8,698
0.865272
-0.094032
1.511953
-6.963393
-1.151042
5.812352
-15,730.221754
6,255
CCOc1ccc([N+](=O)[O-])cc1N
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6501 -0.5304 -1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8995 -0.0107 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 1.3093 0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7965 1.4928 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1943 2.8587 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 3.1613 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4598 2.1293 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0834 0.7919 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7373 0.4809 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8649 2.4739 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1712 3.6688 -0.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6676 1.5519 -0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2428 3.8364 0.4733 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 3 1 0 5 13 1 0 6 5 1 0 7 8 1 0 7 6 2 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 10 2 0 M CHG 2 10 1 11 -1 M END
8,702
-6.793884
-1.723766
-0.281361
-5.738881
-1.956499
3.782383
-17,577.116469
6,256
Cc1ccccc1NCCO
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.5324 1.8874 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 1.3887 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 2.2797 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 1.8440 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5491 0.4807 -0.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5009 -0.4355 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 0.0023 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 -0.8861 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 -2.3328 -0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -3.0071 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3661 -2.6648 -1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 8 1 0 7 2 1 0 8 9 1 0 10 9 1 0 11 10 1 0 M END
8,703
0.261177
0.52028
1.840763
-5.526632
0.171432
5.698064
-13,081.856052
6,258
Cc1ccc2n[nH]nc2c1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 0.9100 0.0602 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4203 0.0307 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1106 -1.1635 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -1.1139 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4366 -2.1140 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 -1.4409 -0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 -0.1149 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2201 0.1320 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5070 1.3544 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1345 1.2774 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 10 1 0 3 2 2 0 3 4 1 0 4 8 1 0 5 4 2 0 5 6 1 0 6 7 1 0 8 7 2 0 8 9 1 0 10 9 2 0 M END
8,705
-0.53894
0.206231
-0.006838
-6.157936
-1.251724
4.906213
-11,842.004468
6,260
CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 6.0520 1.0188 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 0.4597 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8046 -0.2130 1.0275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4967 -0.4154 1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 0.8635 2.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6632 -1.3931 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -2.5980 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1673 -3.6239 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9976 -4.8341 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9772 -5.7944 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -7.0451 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8050 -7.3766 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -6.4024 -1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9355 -5.1400 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -8.6606 -1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 -9.3344 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9352 -8.4357 -0.3135 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -10.6487 -1.7209 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3894 -11.2337 -1.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 -11.2628 -2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 6 1 0 3 4 1 0 4 5 1 0 7 8 1 0 7 6 1 0 9 10 2 0 9 8 1 0 11 17 1 0 11 10 1 0 12 11 2 0 13 12 1 0 13 14 2 0 14 9 1 0 15 16 2 0 15 12 1 0 16 17 1 0 18 19 1 0 18 16 1 0 20 18 1 0 M END
8,708
0.010912
-1.147142
-0.821967
-5.031385
-0.029933
5.001453
-33,282.341678
6,263
C=C(C#N)C(=O)OC
RDKit 3D 8 7 0 0 0 0 0 0 0 0999 V2000 2.2294 1.2667 -1.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 0.6533 -0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6857 0.3736 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.5993 1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0298 -0.2636 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3823 -0.6083 1.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9013 -0.4896 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6205 -0.6797 -1.3045 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 5 1 0 3 4 2 0 5 6 2 0 7 5 1 0 8 7 3 0 M END
8,711
-1.762134
0.567354
1.497774
-8.03008
-2.274872
5.755208
-10,849.336336
6,265
Nc1ccccc1S
RDKit 3D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.6158 -1.2239 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -0.0646 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 1.1732 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6361 1.2718 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 0.1013 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 -1.1443 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 0.1525 0.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 2.8937 0.0947 S 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 8 1 0 5 4 1 0 5 7 1 0 6 1 1 0 6 5 2 0 M END
8,713
0.581845
-1.102115
-1.920611
-5.537517
-0.288441
5.249076
-18,661.258061
6,266
Cc1cc(C)c(N)cc1C
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 1.0443 0.0966 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 0.0842 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2666 1.2828 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 1.3407 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3705 0.1261 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 -1.0828 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2731 -1.1252 -0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -2.4564 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7744 0.1267 -0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3881 2.6601 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 9 5 1 0 10 4 1 0 M END
8,717
0.807975
-0.165385
-1.174056
-5.099414
0.487084
5.586497
-11,035.695031