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
6,601
c1cc2[nH]ccc2cn1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -1.6264 -1.1395 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 -0.0072 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 1.1121 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 0.7093 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2546 -0.7118 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -1.3510 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 -0.6843 -0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 0.6672 -0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9395 1.4263 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 4 5 2 0 4 3 1 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 M END
9,220
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RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1367 -0.6701 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 -1.4439 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 -0.7747 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 0.6500 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4903 1.1123 0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 0.0333 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6373 -1.1365 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8946 1.4154 -0.0608 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 0.7345 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 7 1 0 4 3 2 0 4 5 1 0 5 6 1 0 7 6 2 0 8 4 1 0 9 1 1 0 9 8 2 0 M END
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RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1371 0.6998 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.7079 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 -1.4076 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2562 -0.6417 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 0.7665 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9633 1.4477 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6586 1.1405 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.0208 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5390 -1.1238 -0.0010 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 5 7 1 0 5 6 1 0 8 7 2 0 9 4 1 0 9 8 1 0 M END
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RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1489 0.7265 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -0.6831 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 -1.4356 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -0.7534 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.6603 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 1.4021 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 1.0976 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5570 0.1795 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8432 -1.3661 0.0007 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 1 2 1 0 2 3 2 0 3 4 1 0 4 9 1 0 5 4 2 0 5 7 1 0 6 5 1 0 7 8 2 0 9 8 1 0 M END
9,225
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c1cnc2cc[nH]c2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1232 -0.7096 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 -1.4565 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2366 -0.7270 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 0.7000 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5661 1.1522 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3534 0.0316 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5604 -1.1041 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9377 1.4110 -0.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 0.6990 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 1 2 1 0 2 3 2 0 3 4 1 0 3 7 1 0 4 5 1 0 5 6 2 0 7 6 1 0 8 4 2 0 9 8 1 0 M END
9,226
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RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -2.0910 -0.7283 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1044 0.6795 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9232 1.4244 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2507 0.6852 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2924 -0.7154 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.4483 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6317 -1.1253 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 -0.0167 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 1.1371 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 9 1 0 4 3 2 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 M END
9,228
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RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 -2.3680 -0.5314 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7704 0.7701 -0.0116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4103 0.5651 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 1.5098 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 1.0260 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 -0.3417 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 -1.2920 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 -0.8013 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3204 -1.5080 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 9 1 0 2 3 1 0 3 8 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 1 0 M END
9,229
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c1ccn2cccc2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1564 -0.7039 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -1.4149 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2638 -0.7442 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -1.1406 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3879 0.0289 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 1.1301 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2518 0.6731 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 1.3824 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 0.7237 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 6 5 2 0 7 3 1 0 7 6 1 0 8 7 1 0 9 1 1 0 9 8 2 0 M END
9,230
0.739761
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[CH]1C=CC=C2CC=CC2=C1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 1.4320 -0.1877 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 0.8742 -0.6374 C 0 0 0 0 0 3 0 0 0 0 0 0 2.7652 1.3827 -1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0787 0.9645 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2227 1.5245 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 0.8207 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9564 -0.1957 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -0.1580 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -1.0038 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3954 -1.0206 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 2 1 1 0 3 4 2 0 3 2 1 0 4 8 1 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 M RAD 1 2 2 M END
9,231
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C1C[C@@H]2O[C@@H]2[C@H]2O[C@@H]12
RDKit 3D 8 10 0 0 1 0 0 0 0 0999 V2000 -1.4917 -0.0548 0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1210 -1.1987 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 -1.3370 -0.3592 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2435 -0.1546 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2360 -1.1151 0.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 1.1803 -0.0142 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7349 1.2273 0.5227 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4839 1.5697 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 1 3 5 1 0 4 6 1 0 4 5 1 1 6 7 1 0 7 1 1 6 6 8 1 6 8 7 1 0 M END
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C1C[C@H]2CC[C@@H]1C2
RDKit 3D 7 8 0 0 1 0 0 0 0 0999 V2000 -1.2470 -0.7830 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 0.7821 -0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.1323 0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2603 0.7861 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -0.7790 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -1.1346 0.3177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0056 -0.0047 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 6 1 1 6 3 2 1 6 3 7 1 0 4 3 1 0 5 4 1 0 5 6 1 0 6 7 1 0 M END
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RDKit 3D 8 9 0 0 1 0 0 0 0 0999 V2000 0.7827 1.3522 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7826 1.3523 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 -0.0003 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 -0.9292 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7828 -0.9293 -1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 -0.0003 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7822 -0.4227 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7828 -0.4229 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 2 3 1 0 3 4 1 0 3 8 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 7 1 0 M END
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RDKit 3D 9 10 0 0 1 0 0 0 0 0999 V2000 0.4141 0.6858 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -0.8724 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 -1.3835 0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3898 -0.7075 0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 0.8433 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 1.3757 -0.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1712 1.2516 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -0.0158 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -1.2117 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 6 1 1 6 3 2 1 6 3 9 1 0 3 4 1 0 5 4 1 0 6 7 1 0 6 5 1 0 8 7 1 0 8 9 1 0 M END
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RDKit 3D 6 7 0 0 1 0 0 0 0 0999 V2000 0.7636 1.3347 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 1.2232 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -0.2692 -0.1097 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2838 -0.9942 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4248 0.0047 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -0.9263 1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 1 2 1 1 0 3 6 1 0 4 3 1 0 4 6 1 0 4 5 1 1 5 1 1 0 M END
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RDKit 3D 7 8 0 0 1 0 0 0 0 0999 V2000 -1.5528 0.7817 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5542 -0.7811 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 -1.4560 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -0.7320 -0.1804 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1433 -0.0028 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 0.7287 0.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2494 1.4544 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 1 1 4 6 1 0 4 3 1 0 6 5 1 6 7 1 1 0 7 6 1 0 M END
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RDKit 3D 7 8 0 0 1 0 0 0 0 0999 V2000 -1.4966 0.7853 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -0.7853 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -1.4707 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 -0.6993 -0.2025 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8215 0.6970 0.2013 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1891 1.4694 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 -0.0018 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 7 1 0 4 5 1 0 4 3 1 1 6 1 1 0 5 6 1 6 7 5 1 0 M END
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RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.7560 -0.3688 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4447 0.6773 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 2.1127 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 2.9336 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 2.3830 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 1.5641 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 0.5944 0.5757 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0070 -0.8720 0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0488 0.0187 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 -1.6507 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 -2.9081 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7507 -2.7190 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -1.8085 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 7 6 1 6 6 5 1 0 8 7 1 0 9 8 1 0 9 7 1 0 10 11 1 0 8 10 1 6 11 12 1 0 13 1 1 0 13 12 1 0 M END
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RDKit 3D 4 4 0 0 0 0 0 0 0 0999 V2000 0.4607 1.3849 0.7411 Si 0 0 0 0 0 4 0 0 0 0 0 0 1.6708 -0.5872 0.6628 Se 0 0 0 0 0 2 0 0 0 0 0 0 -0.4782 -1.4462 0.5876 Si 0 0 0 0 0 4 0 0 0 0 0 0 -1.6883 0.5259 0.6660 Se 0 0 0 0 0 2 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 0 4 1 1 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -0.7865 -0.9965 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1875 0.4100 0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.2774 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2443 0.3957 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -1.0780 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 3 4 1 0 3 2 1 0 5 4 1 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.2036 0.0208 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 1.0947 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 0.6932 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 -0.7055 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -1.0821 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 2 0 2 3 1 0 3 4 1 0 5 4 2 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -1.1574 -0.0022 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 1.1013 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 0.6842 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -0.6707 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -1.1396 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 0 5 1 1 0 5 4 2 0 M END
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RDKit 3D 5 5 0 0 0 0 0 0 0 0999 V2000 -0.8029 -1.1976 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 0.5143 -0.3071 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 1.4583 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 0.4636 -0.5631 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8508 -1.2542 0.4336 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 4 3 1 0 4 5 1 0 M END
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RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.7512 1.1605 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6418 1.1910 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 0.0769 0.0534 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7016 -1.0737 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -1.2307 0.0495 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 -0.1005 0.0220 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 5 4 2 0 6 5 1 0 M END
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RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.7501 1.0964 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 1.1666 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4122 0.0706 0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 -1.0969 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 -1.1671 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 -0.0711 0.0304 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 M END
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c1ncncn1
RDKit 3D 6 6 0 0 0 0 0 0 0 0999 V2000 -0.6445 1.1214 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 1.1913 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 -0.0008 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -1.1920 -0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6460 -1.1203 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 0.0010 0.0012 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 4 3 1 0 4 5 2 0 5 6 1 0 M END
9,262
-0.000036
-0.000006
-0.00033
-7.608303
-1.57826
6.030043
-7,629.113954
6,644
C1CCCCCC1
RDKit 3D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.5463 0.7583 0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5464 -0.7611 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -1.5314 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -1.2553 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7739 -0.0028 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 1.2504 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 1.5275 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 1 1 0 7 6 1 0 M END
9,265
0.00187
0.000058
-0.000041
-8.081781
2.176911
10.258692
-7,488.12598
6,646
C1CCCCCCCCC1
RDKit 3D 10 10 0 0 0 0 0 0 0 0999 V2000 0.2540 1.4781 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5531 1.3831 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 0.3296 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 -1.1420 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -1.8115 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 -1.4673 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -1.3743 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5614 -0.3222 -0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 1.1496 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 1.8186 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 8 9 1 0 8 7 1 0 10 9 1 0 10 1 1 0 M END
9,267
0.000481
0.001838
0.000072
-7.684495
2.394602
10.079097
-10,696.976732
6,647
C1CCCCCCCCCCC1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.1901 -0.9968 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4798 -1.4326 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -2.6173 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.1848 -0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 -1.4824 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6184 -0.4875 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 0.9934 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 1.4322 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 2.6219 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 2.1939 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4301 1.4744 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6188 0.4852 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 6 5 1 0 7 6 1 0 8 9 1 0 8 7 1 0 9 10 1 0 10 11 1 0 12 11 1 0 M END
9,268
0.000999
-0.002858
-0.000143
-7.798783
2.372833
10.171616
-12,836.384197
6,648
C1COCCOCCOCCO1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -2.4297 -0.7906 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -2.0001 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3361 -1.8803 0.4721 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.4250 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -1.5847 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8933 -0.3384 -0.4748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 0.7904 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5829 2.0005 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 1.8799 0.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7911 2.4242 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0055 1.5847 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 0.3387 -0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 5 1 0 4 3 1 0 6 5 1 0 6 7 1 0 8 7 1 0 8 9 1 0 10 11 1 0 10 9 1 0 12 11 1 0 12 1 1 0 M END
9,269
0.004127
-0.00045
0.018853
-6.541617
2.702091
9.243708
-16,743.432696
6,649
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@H]([C@H](Cl)O[C@@H]3Cl)[C@@]1(Cl)C2(Cl)Cl
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 -0.1937 -0.5655 0.2709 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4404 0.9493 0.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4526 1.0515 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2254 -0.1593 -0.6382 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -1.0561 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4959 -1.0207 1.9067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 2.4783 -0.6990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 1.5155 0.5679 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9986 0.9093 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.3876 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 -0.7228 1.0474 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3366 0.6203 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 0.8012 3.2556 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 0.8843 2.4577 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -2.2319 1.9256 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1051 -1.5589 -0.9081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7175 1.7742 -1.6975 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 3.2694 0.8022 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 1 1 2 1 0 1 11 1 0 2 8 1 0 3 7 1 1 3 4 1 0 2 3 1 6 4 5 1 0 5 6 1 1 8 18 1 1 8 12 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 1 0 11 15 1 1 12 14 1 0 12 13 1 0 16 10 1 0 17 9 1 0 M END
9,271
1.328048
-1.370611
-2.122504
-7.491294
-1.575539
5.915755
-111,622.238842
6,650
CCO[PH]([S])(OCC)Oc1cnccn1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.3769 -0.4777 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8621 -0.7143 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 0.4607 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5183 1.3703 -1.1012 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 1.3164 -3.0071 S 0 0 0 0 0 1 0 0 0 0 0 0 4.3635 2.8230 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 3.0659 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 4.5462 1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0697 1.0585 -0.5676 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 -0.1291 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 -1.2157 -1.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7499 -2.3435 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1252 -2.3692 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 -1.2618 -0.6513 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1075 -0.1398 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 9 1 0 4 6 1 0 4 3 1 0 5 4 1 0 6 7 1 0 7 8 1 0 10 9 1 0 10 15 2 0 11 10 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 M RAD 1 5 2 M END
9,272
-0.858181
-1.867554
3.785978
-6.528011
-1.583703
4.944309
-37,754.704306
6,651
CCO[PH]([S])(OCC)OCCSCC
RDKit 3D 14 13 0 0 0 0 0 0 0 0999 V2000 2.9236 -2.4077 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4901 -1.7913 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5723 -1.7454 0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7237 -0.6013 0.4608 P 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 1.1337 -0.2218 S 0 0 0 0 0 1 0 0 0 0 0 0 5.2658 -0.6989 1.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -0.2597 3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 -0.3529 4.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9579 -1.2490 -0.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5118 -2.5418 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8707 -2.3388 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5819 -3.9850 1.0866 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3417 -3.5281 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5966 -2.6696 2.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 0 4 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 9 10 1 0 9 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M RAD 1 5 2 M END
9,273
0.237657
-2.330822
1.886389
-6.11984
0.906139
7.02598
-45,708.963467
6,652
CCO[PH]([S])(S)OCC
RDKit 3D 9 8 0 0 0 0 0 0 0 0999 V2000 1.9738 -0.2660 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 -1.0704 1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5032 -0.7437 -0.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -1.4832 -0.8453 P 0 0 0 0 0 0 0 0 0 0 0 0 4.8038 -3.4185 -0.6807 S 0 0 0 0 0 1 0 0 0 0 0 0 4.4712 -0.8609 -2.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 -1.2559 -3.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 -0.6248 -4.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -0.3867 -0.2262 S 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 9 1 0 4 3 1 0 6 4 1 0 7 6 1 0 8 7 1 0 M RAD 1 5 2 M END
9,274
-1.785168
1.418809
0.214765
-6.634136
-0.680285
5.953851
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6,654
COc1ccc2c(c1O)-c1c3c(cc4c1[C@H](C2)N(C)CC4)OCO3
RDKit 3D 24 28 0 0 1 0 0 0 0 0999 V2000 5.4582 -0.3268 -1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1815 0.9462 -0.9902 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 1.1441 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 2.2273 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4284 3.4936 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 4.7377 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 5.8633 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5203 5.7915 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 4.5973 -1.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 3.4234 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8338 2.0959 -1.6137 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7069 2.2553 -3.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 3.3044 -3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8852 4.4565 -2.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9175 5.3638 -3.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7314 5.1397 -4.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5175 4.0260 -5.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5129 3.1104 -4.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6958 6.0820 -4.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5546 5.9061 -5.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2676 6.4430 -2.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 7.0913 -1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 7.9431 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 7.1812 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 0 5 6 2 0 7 24 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 10 1 0 11 2 1 0 11 12 1 6 13 12 1 0 13 14 2 0 14 9 1 0 15 14 1 0 15 21 1 0 16 15 2 0 17 18 2 0 17 16 1 0 18 13 1 0 19 16 1 0 20 19 1 0 22 8 1 0 22 23 1 0 23 24 1 0 M END
9,276
-1.052149
-0.463002
-0.415716
-5.205538
-0.710217
4.495321
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6,655
c1ccc(C2=NN(c3ccccc3)N(c3ccccc3)[N]2)cc1
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 -1.1425 -0.1624 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 1.0741 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 1.2109 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.1001 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.1425 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 -1.2677 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 0.2365 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 1.3926 -0.5245 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 1.0780 -0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1248 -0.2320 -0.2533 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9474 -0.7770 -0.0621 N 0 0 0 0 0 2 0 0 0 0 0 0 6.3622 -0.9588 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4671 -2.1781 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6398 -2.9153 -0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6732 -2.4349 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5397 -1.2159 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3749 -0.4634 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 2.0188 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0109 3.2462 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 4.1846 -0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9245 3.8912 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8997 2.6590 -2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 1.7067 -1.8866 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 11 1 0 8 7 2 0 9 8 1 0 9 10 1 0 10 12 1 0 10 11 1 0 12 17 2 0 13 14 2 0 13 12 1 0 14 15 1 0 15 16 2 0 17 16 1 0 18 9 1 0 18 19 2 0 20 19 1 0 21 20 2 0 22 23 2 0 22 21 1 0 23 18 1 0 M RAD 1 11 2 M END
9,284
3.648054
0.341737
-0.328352
-9.711743
-6.204196
3.507548
-25,899.279626
6,656
CN1C2=CCC=CC2=Nc2ccccc21
RDKit 3D 15 17 0 0 0 0 0 0 0 0999 V2000 0.8667 -0.0268 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3447 -0.0871 0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0184 -1.2864 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -2.5537 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -3.6995 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -3.6610 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -2.4526 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 -1.2368 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 -0.0875 0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4694 1.0641 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 2.2851 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5543 3.4878 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1339 3.5167 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 2.3624 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.1066 0.0545 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 1 0 7 6 2 0 7 8 1 0 8 3 1 0 9 8 2 0 9 10 1 0 10 15 2 0 11 12 2 0 11 10 1 0 12 13 1 0 13 14 2 0 15 14 1 0 15 2 1 0 M END
9,286
-3.362827
0.039939
0.008757
-10.411076
-7.186527
3.224549
-16,634.139745
6,657
C[C@H](N)Cc1c[nH]c2ccccc12
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 0.0891 0.7223 -1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.6785 -0.8271 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5038 0.4299 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.8878 -2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -2.0891 -2.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 -3.0899 -3.2423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -2.5497 -4.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9970 -3.1515 -5.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -2.3390 -6.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -0.9590 -5.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -0.3670 -4.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -1.1604 -3.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8911 1.9055 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 13 1 0 3 2 1 0 4 5 2 0 4 3 1 0 6 5 1 0 7 12 2 0 7 6 1 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 12 4 1 0 M END
9,287
1.857542
-1.696579
-0.221668
-5.268124
-0.111567
5.156557
-14,615.364263
6,658
CN[C@@H](C)[C@H](O)c1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 5.0402 1.9903 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 0.6048 -0.8108 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0095 0.6745 0.7485 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1523 1.4810 1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9422 2.7534 1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0118 3.4863 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3041 2.9595 2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5209 1.6879 1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 0.9541 1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7642 1.2072 1.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8192 -0.1183 -1.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9192 -1.5772 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 10 1 6 3 4 1 0 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 11 12 1 0 11 2 1 0 M END
9,294
0.333088
-1.303322
-2.573268
-6.155215
0.157826
6.313041
-14,151.495784
6,659
CCN(CC)C[C@@H](C)[C@@H](C)OC(=O)c1ccc(OCC(C)C)cc1
RDKit 3D 24 24 0 0 1 0 0 0 0 0999 V2000 1.0450 0.9954 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3514 1.3791 -2.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6984 0.4823 -3.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 0.7853 -4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -0.4111 -5.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1420 0.4706 -3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9360 -0.4429 -2.5665 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5165 -1.9112 -2.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4458 -0.2040 -2.7371 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3340 -0.9588 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7968 -0.5987 -4.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8389 0.0429 -4.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4763 0.9252 -4.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1093 -0.4511 -6.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -1.4851 -6.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 -1.9099 -7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7222 -1.3109 -8.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4652 -0.2772 -8.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1526 0.1408 -6.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 -1.8012 -9.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9983 -1.2601 -10.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0348 -2.0057 -12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0738 -1.3575 -12.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3077 -3.5027 -11.8308 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 6 7 1 0 7 8 1 6 9 7 1 0 9 10 1 1 11 9 1 0 12 13 2 0 12 11 1 0 14 12 1 0 15 14 2 0 16 15 1 0 17 18 1 0 17 16 2 0 18 19 2 0 19 14 1 0 20 17 1 0 21 20 1 0 22 24 1 0 22 21 1 0 23 22 1 0 M END
9,295
-0.020171
-0.481815
-2.137945
-5.621872
-0.832668
4.789204
-28,910.736007
6,660
CS(=O)(=O)OC[C@@H](O)[C@@H](O)COS(C)(=O)=O
RDKit 3D 16 15 0 0 1 0 0 0 0 0999 V2000 6.9474 1.0494 2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2588 0.8529 1.6239 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9844 -0.5517 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3725 1.6156 2.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4102 1.6717 0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 1.1439 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 1.9784 -2.1685 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7863 3.4986 -2.0966 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3478 3.9100 -1.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1043 3.6989 -0.3776 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 3.4188 0.0263 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 4.5238 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 2.0454 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 3.5334 1.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 4.1313 -1.2177 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 1.8058 -2.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 2 0 3 2 2 0 5 2 1 0 6 5 1 0 7 8 1 0 7 6 1 0 8 9 1 0 8 15 1 1 9 10 1 0 10 11 1 0 11 14 1 0 12 11 2 0 13 11 2 0 7 16 1 1 M END
9,296
3.447742
1.291515
1.82064
-7.534833
0.495247
8.03008
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6,661
C=CC[C@@H](C(N)=O)C(C)C
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 3.1865 0.4120 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 0.0954 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 1.3142 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -1.2111 -0.5529 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5274 -1.6857 -1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -1.9444 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0891 -1.3794 -2.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7215 -1.0686 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 -0.4965 -1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 -1.6499 0.1062 N 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 4 5 1 6 7 6 2 0 8 4 1 0 8 10 1 0 9 8 2 0 M END
9,297
-0.306604
-1.342205
3.12745
-6.585155
0.527901
7.113056
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6,662
CO[PH]([S])(OC)Oc1cc(Cl)c(Cl)cc1Cl
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.5440 -1.1057 0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 0.1476 1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4222 0.6328 1.2611 P 0 0 0 0 0 0 0 0 0 0 0 0 4.6673 0.1301 -0.1213 S 0 0 0 0 0 1 0 0 0 0 0 0 3.1935 2.1984 1.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 3.0784 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 0.1210 2.7387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 0.1773 3.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 1.3937 4.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 1.4281 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7770 0.2326 6.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -0.9862 5.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7407 -1.0174 4.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 -2.5555 3.7564 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9161 0.2191 7.8515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 2.9776 6.4661 Cl 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 7 1 0 4 3 1 0 6 5 1 0 7 8 1 0 8 13 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 16 1 0 11 15 1 0 12 11 2 0 13 12 1 0 14 13 1 0 M RAD 1 4 2 M END
9,298
-3.08083
0.62539
-0.967225
-6.840942
-1.153763
5.687179
-72,260.371925
6,663
CO[PH]([S])(NC(C)C)Oc1ccc(Cl)cc1Cl
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 1.6187 -0.9211 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 0.3548 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 1.6173 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4093 0.3850 1.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 1.1224 1.3643 P 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 3.0388 1.1985 S 0 0 0 0 0 1 0 0 0 0 0 0 5.6527 0.5580 2.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7800 -0.8588 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5185 0.2091 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6793 0.4900 -0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6838 0.3348 -1.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8512 0.5369 -2.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0160 0.9053 -2.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0308 1.0675 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 0.8532 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4858 1.1647 -2.9457 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -0.1277 -2.7965 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 1 0 5 9 1 0 5 4 1 0 5 7 1 0 6 5 1 0 7 8 1 0 10 15 2 0 10 9 1 0 11 10 1 0 12 13 1 0 12 11 2 0 13 14 2 0 14 15 1 0 16 13 1 0 17 11 1 0 M RAD 1 6 2 M END
9,299
-1.691578
-3.745193
1.794964
-6.31032
-0.808178
5.502142
-61,353.184909
6,665
CN1N=C(C(N)=O)CCC1=O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 1.2489 -0.3098 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6023 0.0379 0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 1.2806 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.1512 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 1.4245 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.6020 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 -0.7724 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -1.0095 0.3038 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6980 -1.9364 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9043 -1.7643 0.0646 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1235 -3.1448 0.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 5 6 1 0 6 7 1 0 7 9 1 0 7 8 2 0 9 11 1 0 10 9 2 0 M END
9,302
-1.275601
-2.17709
0.628413
-6.593319
-1.610914
4.982405
-14,932.559317
6,667
C=CCc1ccccc1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 1.3550 -0.2858 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3494 0.6029 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 1.0720 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5735 0.8215 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4839 1.8629 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8606 1.6293 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 0.3445 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -0.7027 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 -0.4645 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 4 1 0 3 2 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 M END
9,309
-0.028985
0.122568
-0.044705
-6.43005
0.016327
6.446377
-9,495.602508
6,668
CN(C)C.CN(C)C
RDKit 3D 15 12 0 0 0 0 0 0 0 0999 V2000 0.2799 -0.9197 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -0.8358 0.7261 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2462 -0.4085 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -2.1476 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 1.3681 -1.5063 C 0 0 0 0 0 3 0 0 0 0 0 0 3.9217 1.3738 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5085 2.4157 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0448 2.4486 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5681 3.4706 -3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1515 3.5401 -3.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6118 4.5239 -4.5388 C 0 0 0 0 0 3 0 0 0 0 0 0 12.0593 4.3304 -4.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4543 4.6886 -2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5377 2.9715 -4.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5894 5.3169 -5.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 6 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 13 1 0 14 12 1 0 15 12 1 0 M RAD 2 5 2 11 2 M END
9,311
-1.459211
1.058114
-1.136678
-12.005663
-10.362095
1.643568
-16,964.180184
6,670
[H]/[C]=C(\Cl)CCCCC.[O][As](O)O
RDKit 3D 13 11 0 0 0 0 0 0 0 0999 V2000 0.4253 0.4257 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.2230 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 1.1219 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2940 0.9165 1.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 1.8553 1.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 1.6861 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4483 2.4921 1.0076 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8798 4.1554 0.2598 As 0 0 0 0 0 3 0 0 0 0 0 0 5.6545 5.0167 0.9112 O 0 0 0 0 0 1 0 0 0 0 0 0 8.4170 5.0504 0.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 3.7664 -1.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 0.2136 2.3859 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5039 2.2736 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 3 1 0 4 5 1 0 6 5 1 0 6 12 1 0 7 6 2 0 8 10 1 0 8 9 1 0 11 8 1 0 13 7 1 0 M RAD 2 7 2 9 2 M END
9,314
-0.580588
-0.089872
-0.542966
-7.510342
-1.17009
6.340253
-86,985.273628
6,674
NN
RDKit 3D 2 1 0 0 0 0 0 0 0 0999 V2000 0.9227 -0.1052 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4094 -0.0334 0.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 M END
9,321
-0.000021
0.000024
0.000026
-5.466767
2.065344
7.532111
-3,043.699129
6,675
N#C[S]
RDKit 3D 3 2 0 0 0 0 0 0 0 0999 V2000 1.0823 0.0546 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.0546 0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 0.0546 0.0780 S 0 0 0 0 0 1 0 0 0 0 0 0 1 2 3 0 1 3 1 0 M RAD 1 3 2 M END
9,322
1.27683
-0
-0
-0.410892
7.401497
7.812389
-13,363.416931
6,676
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.5103 -1.5283 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7904 -0.7657 -3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 -0.9197 -4.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3779 0.2202 -2.5955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7677 0.0926 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6928 1.2116 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6631 1.8886 -2.4242 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1060 1.7281 -2.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1121 2.1191 -4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 3.5471 -4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 3.7566 -4.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1075 3.3156 -2.5458 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3325 3.4047 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 4.8137 -2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 5.2969 -3.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8836 5.8143 -4.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8542 6.4320 -5.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 6.8569 -6.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 6.5637 -6.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5585 5.4058 -5.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 5.1972 -4.2955 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4794 6.3070 -3.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 2.6004 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 0.0222 -2.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -1.2252 -2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -2.1591 -2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -1.2938 -2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 4 5 1 0 5 6 1 0 7 6 1 1 8 4 1 0 8 7 1 0 8 23 1 1 9 8 1 0 10 9 1 0 11 10 1 1 11 12 1 0 12 7 1 0 12 13 1 6 14 13 1 0 15 14 1 0 16 15 2 0 17 16 1 0 18 17 2 0 19 20 1 0 19 17 1 0 20 21 1 0 21 11 1 0 21 22 1 1 21 15 1 0 4 24 1 1 24 25 1 0 25 26 2 0 27 25 1 0 M END
9,325
2.990747
0.222992
3.736871
-6.288551
-1.229955
5.058596
-32,561.916328
6,678
CCOC(=O)NP(=O)(N1CC1)N1CC1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 1.8834 -4.0466 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -4.2232 -1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0096 -3.1277 -1.7391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3491 -3.2397 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -4.1782 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9720 -2.1372 -2.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5779 -1.5377 -1.9234 P 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 -0.1959 -2.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 -1.6641 -0.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9472 -0.8695 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -0.5230 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7247 -2.5942 -2.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7480 -4.0582 -2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5592 -3.3726 -3.7561 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 2 0 6 7 1 0 6 4 1 0 7 9 1 0 8 7 2 0 9 10 1 0 9 11 1 0 10 11 1 0 12 13 1 0 12 7 1 0 14 12 1 0 14 13 1 0 M END
9,332
-1.704478
-1.792759
1.056674
-6.854548
0.802736
7.657284
-27,386.77441
6,679
C#C[C@](C)(CC)OC(N)=O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 2.7986 -1.3083 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3243 0.1470 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 0.9980 1.0362 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4461 2.4643 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 0.4341 2.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 0.0019 3.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 0.9210 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 1.3568 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6748 1.8698 -1.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4273 1.0960 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 7 1 0 3 5 1 0 3 4 1 6 5 6 3 0 8 10 1 0 8 7 1 0 9 8 2 0 M END
9,333
0.970852
-0.195163
1.73987
-7.21918
0.930629
8.14981
-13,021.118834
6,681
O=C(O)c1c(O)cccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.2257 -0.7147 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 -1.4325 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 -0.7365 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 0.6762 -0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 1.3748 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 0.6676 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1036 2.7071 -0.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 1.4729 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4387 2.7021 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 0.8543 -0.3798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 -1.4127 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 5 1 0 8 4 1 0 9 8 2 0 10 8 1 0 11 3 1 0 M END
9,338
-1.346379
-5.852053
0.400387
-6.272224
-1.357848
4.914376
-15,544.906694
6,682
Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.7869 -0.0758 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -0.0888 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0508 1.0840 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4449 1.0924 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 -0.0669 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4914 -1.2870 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 -1.2886 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3947 -2.5818 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -2.6686 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -3.5931 -0.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2351 -2.3932 0.0817 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 -0.0854 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3431 -0.2270 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 1.1297 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 2.4287 0.1301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5464 2.6527 -0.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 3.2711 0.8919 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 5 4 1 0 5 12 1 0 6 5 2 0 7 6 1 0 8 7 1 0 8 9 1 0 10 8 2 0 11 6 1 0 12 14 1 0 13 12 1 0 15 3 1 0 15 17 1 0 16 15 2 0 M CHG 4 8 1 9 -1 15 1 17 -1 M END
9,339
2.797624
-0.877821
0.091012
-7.058633
-3.064002
3.994631
-23,775.194636
6,683
Clc1ccc([C@H](c2ccccc2)N2CCNCC2)cc1
RDKit 3D 20 22 0 0 1 0 0 0 0 0999 V2000 0.7755 1.2297 -2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 1.3379 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 0.0170 -2.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5272 -0.9051 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9055 -1.0190 -1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 0.3026 -1.7544 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 0.0819 -1.6772 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5233 1.0713 -2.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 1.9674 -1.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 2.8397 -2.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 2.8318 -4.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 1.9467 -4.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4390 1.0720 -3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -1.2915 -1.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2908 -1.6771 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9694 -2.8950 -0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7377 -3.7427 -1.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -3.3897 -2.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -2.1663 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5805 -5.2861 -1.9723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 6 1 0 3 2 1 0 7 3 1 6 3 4 1 0 5 6 1 0 5 4 1 0 8 9 2 0 8 7 1 0 10 9 1 0 11 10 2 0 12 11 1 0 12 13 2 0 13 8 1 0 14 7 1 0 14 15 2 0 16 15 1 0 17 16 2 0 18 19 2 0 18 17 1 0 19 14 1 0 20 17 1 0 M END
9,340
1.347455
1.81177
-0.433043
-6.010995
-0.54967
5.461325
-33,440.980146
6,684
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C
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CC[C@]1(O)C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@H]1CC(C)C
RDKit 3D 25 27 0 0 1 0 0 0 0 0999 V2000 2.3237 2.1524 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 0.7962 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5825 -0.4348 0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3745 -0.7425 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -1.6159 0.1162 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8268 -1.8437 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -0.7821 -1.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 -0.9055 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -2.1412 -2.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 -3.2043 -2.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 -3.0667 -1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -4.2418 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -4.0914 0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 -2.8571 0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 -2.9447 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9041 -1.6791 1.2873 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4093 -1.8222 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7752 -2.7474 2.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -2.9913 2.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -2.1915 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7937 -2.2014 -3.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0157 -3.4376 -4.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4873 0.1563 -2.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.7750 -3.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7306 -0.2048 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 25 1 6 3 16 1 0 3 2 1 0 5 4 1 6 4 3 1 0 5 14 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 10 1 0 9 8 2 0 10 11 2 0 11 12 1 0 11 6 1 0 12 13 1 0 14 13 1 0 15 14 1 0 15 16 1 0 16 17 1 6 17 18 1 0 18 19 1 0 18 20 1 0 21 9 1 0 22 21 1 0 23 8 1 0 24 23 1 0 M END
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O=C(O)c1cccc(-c2ccccc2)c1O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5375 -0.3633 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7617 -1.3183 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6298 -1.1997 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2707 -0.1237 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 0.8294 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 0.7134 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7540 0.0189 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -1.0312 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.9052 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5461 0.3007 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7427 1.3545 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 1.2099 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9692 -1.9635 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1663 -1.7898 -0.9266 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -3.1167 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -2.2103 -1.0131 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 12 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 2 0 12 11 1 0 13 14 2 0 13 9 1 0 15 13 1 0 16 8 1 0 M END
9,348
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5.197375
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6,688
Fc1cccc(C=C(c2ccccc2)c2ccccc2)c1
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 -1.2380 -1.4636 1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 -0.5116 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -0.0152 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -0.4631 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4873 -1.4362 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 -1.9242 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 0.0487 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 1.3659 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 2.5482 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5163 3.7780 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7412 4.9265 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 4.9210 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2065 3.7058 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5461 2.5355 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 6.0919 0.5403 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5653 -0.9654 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -0.7910 -1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 -1.7249 -1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 -2.8614 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6882 -3.0572 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -2.1247 0.3723 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 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 11 15 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 16 7 1 0 16 21 1 0 17 16 2 0 18 17 1 0 18 19 2 0 19 20 1 0 20 21 2 0 M END
9,350
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6,689
CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 0.7185 1.5016 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 2.0431 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 3.2382 0.8666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0988 1.0566 0.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 1.1741 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 2.4115 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 2.4140 0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2981 1.2186 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 -0.0064 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2391 -0.0205 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 1.5522 0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8645 2.9538 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 3.6030 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1093 3.5667 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2512 2.7528 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1143 1.3540 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 0.7499 0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5643 3.2707 0.2377 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9865 4.5815 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2364 5.5432 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4993 4.7566 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 2 1 0 5 6 2 0 5 4 1 0 7 13 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 10 2 0 10 5 1 0 11 12 2 0 11 8 1 0 12 13 1 0 14 12 1 0 15 14 2 0 16 17 2 0 16 15 1 0 17 11 1 0 18 19 1 0 18 15 1 0 19 20 2 0 21 19 1 0 M END
9,352
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CC(C)(N)Cc1c[nH]c2ccccc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.8547 -0.6583 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3709 -0.3926 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -0.9415 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6877 1.1256 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0915 2.0575 -1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6614 2.4327 -2.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 3.3171 -3.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7079 3.5471 -2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 4.3694 -2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3924 4.4134 -1.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 3.6581 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1897 2.8408 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 2.7680 -1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1089 -1.0567 0.8245 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 2 14 1 0 3 2 1 0 5 13 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 8 1 0 8 13 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 12 1 0 M END
9,353
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0.118874
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5.194653
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6,691
O=C(O)[C@@H](S)[C@H](S)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.5503 0.4029 -0.3128 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6624 1.7330 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8831 2.5603 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8626 2.0281 -0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 3.8764 0.2138 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 2.6923 0.5125 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5264 0.6346 -1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1278 1.6755 -2.3164 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8898 -0.3923 -2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7744 -0.8754 0.2342 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 6 1 2 1 0 2 6 1 6 3 5 1 0 3 2 1 0 4 3 2 0 7 1 1 0 8 7 2 0 9 7 1 0 M END
9,354
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2.64842
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6.340253
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6,693
[O]N1c2ccccc2N=C2C=CC=CC21
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -3.5776 -0.7000 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5928 0.7235 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4183 1.4353 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 0.7355 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 -0.6973 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 -1.3888 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -1.4059 0.0023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.6974 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3921 -1.3890 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 -0.7003 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 0.7232 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 1.4351 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1892 0.7354 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.4476 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.7162 -0.0014 O 0 0 0 0 0 1 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 2 0 4 14 1 0 4 5 1 0 5 7 2 0 5 6 1 0 6 1 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 14 1 0 13 8 1 0 15 14 1 0 M RAD 1 15 2 M END
9,362
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0.000364
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6,694
CCN(CC)C(=O)c1ccc(O)c(OC)c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.5790 -1.8006 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -0.7613 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 -1.2658 -1.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 -1.2862 -2.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 0.1100 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8625 -1.2723 -1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7423 -0.8017 -1.0525 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -1.9102 -3.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2570 -1.2796 -3.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7237 -1.8592 -4.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 -3.0994 -5.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2309 -3.7403 -4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -3.1463 -3.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 -3.6662 -6.5788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -1.3468 -5.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -0.1361 -5.4436 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 6 7 2 0 8 6 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 12 1 0 12 13 2 0 13 8 1 0 14 11 1 0 15 16 1 0 15 10 1 0 M END
9,363
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6,697
NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.6513 5.0993 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 3.9557 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2209 4.2485 2.1457 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 5.5207 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9672 6.0676 1.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 2.6436 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 2.3973 0.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2433 2.0567 1.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 2.0652 2.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 1.7139 1.9622 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 3.5445 -0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 3.4722 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 2.4395 -0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4061 4.7009 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0009 4.3663 -2.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5703 5.5794 -3.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 5 1 0 2 3 1 0 3 4 1 0 5 4 2 0 7 6 1 1 6 2 1 0 7 8 1 0 8 10 1 0 8 9 2 0 11 7 1 0 12 13 2 0 12 11 1 0 14 12 1 0 15 14 1 0 16 15 1 0 M END
9,369
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5.825958
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6,700
CC(C)(C)C(=O)NNCc1ccccc1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.2030 0.0164 -1.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3657 -0.3297 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9278 0.2041 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 -1.8623 0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9150 0.2630 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 0.0921 2.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0734 0.9852 1.2921 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 1.6535 2.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4801 0.7873 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8077 0.5874 2.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4855 1.6722 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7207 1.4895 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2998 0.2187 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6323 -0.8670 1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 -0.6814 2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 5 1 0 3 2 1 0 5 6 2 0 7 5 1 0 7 8 1 0 8 9 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 M END
9,375
1.101913
0.100182
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6.277667
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6,702
O=C(O)[C@@H](O)Cc1ccc(O)cc1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 -0.3642 1.1518 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 1.2713 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 0.1734 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 -1.0387 -0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.1450 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9551 -0.0518 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 -0.1765 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 -0.7443 1.1484 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8488 -2.2569 1.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 -3.0429 0.3942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 -2.6241 2.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 -0.0450 2.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2019 0.2179 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 13 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 6 2 0 6 1 1 0 7 6 1 0 7 8 1 0 8 9 1 0 8 12 1 1 9 11 1 0 10 9 2 0 M END
9,378
1.592848
4.880198
0.571317
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5.774256
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6,703
FC(F)(F)C(Cl)Cl
RDKit 3D 7 6 0 0 0 0 0 0 0 0999 V2000 0.9095 -0.0934 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4403 -0.5095 -1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8032 -1.0132 -1.2630 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 0.5708 -2.1342 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -1.4235 -1.8920 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.4953 1.1784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5247 0.6668 -0.0091 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 1 0 2 1 1 0 4 2 1 0 5 2 1 0 7 1 1 0 M END
9,385
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8.046407
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FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 26 25 0 0 0 0 0 0 0 0999 V2000 0.4269 0.0639 -2.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 1.1091 -1.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 2.6142 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 3.0293 -3.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1582 4.5620 -3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 5.1765 -2.8192 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1235 4.7953 -4.8694 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 5.0623 -3.3086 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0285 2.5554 -3.8536 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 2.4896 -4.0073 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 3.3207 -1.2586 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 2.9373 -1.2480 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7847 0.8583 -1.9295 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 0.9763 -0.1966 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 -1.3863 -1.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 -2.1965 -1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 -2.5043 -2.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8214 -3.0680 -3.7651 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -3.3533 -2.6186 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -1.3879 -3.4113 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5832 -3.3894 -1.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 -1.5528 -0.7301 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 -2.0901 -2.3899 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8981 -1.3311 -0.3619 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7031 0.4980 -2.0646 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -0.0058 -3.5217 F 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 1 15 1 0 1 2 1 0 2 14 1 0 3 2 1 0 3 11 1 0 3 12 1 0 4 3 1 0 5 4 1 0 5 8 1 0 5 6 1 0 7 5 1 0 9 4 1 0 10 4 1 0 13 2 1 0 15 16 1 0 15 24 1 0 16 21 1 0 16 22 1 0 17 19 1 0 17 16 1 0 18 17 1 0 20 17 1 0 23 15 1 0 26 1 1 0 M END
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FC(F)(F)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
RDKit 3D 27 26 0 0 0 0 0 0 0 0999 V2000 -0.6667 -0.1607 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 0.4403 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4284 1.9529 2.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 2.6671 1.0224 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 2.3357 2.9381 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 2.1922 2.7958 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8458 0.2247 1.4551 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3417 -0.2364 2.9989 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 0.0180 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -0.7590 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -1.1217 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -1.5578 -1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 -2.3009 -1.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8763 -1.5856 -0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9417 -0.3201 -1.2956 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -1.5897 0.4757 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 -2.2341 -1.2445 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 -3.5002 -0.8488 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 -2.4953 -2.7765 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.4093 -1.8807 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -0.4560 -2.1536 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 -0.0917 0.4688 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 -2.1406 0.9066 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 1.3182 0.7223 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 -0.3479 2.1336 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 0.3850 -0.4499 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 -1.4866 0.7096 F 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 1 2 1 0 2 3 1 0 2 8 1 0 3 6 1 0 3 5 1 0 4 3 1 0 7 2 1 0 9 25 1 0 10 11 1 0 10 9 1 0 11 22 1 0 11 23 1 0 12 11 1 0 13 12 1 0 13 14 1 0 13 18 1 0 14 16 1 0 15 14 1 0 17 14 1 0 19 13 1 0 20 12 1 0 21 12 1 0 24 9 1 0 26 1 1 0 27 1 1 0 M END
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CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.5917 -1.2445 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 -0.7776 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 -1.4200 -1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4855 -2.7997 -1.7053 P 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 -3.8522 -0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -3.1821 -3.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2241 -4.1244 -3.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -3.4044 -4.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8669 -2.2402 -1.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9123 -3.0280 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 -2.4878 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2968 -3.1893 -0.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -4.4245 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -4.9669 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 -4.2629 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2624 -5.1716 0.8264 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3744 -4.6645 0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 -6.2621 1.3617 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 9 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 10 1 0 10 15 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 15 14 1 0 16 18 1 0 17 16 2 0 M CHG 2 16 1 18 -1 M END
9,395
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CCOP(=O)(O/C=C/Cl)OCC
RDKit 3D 12 11 0 0 0 0 0 0 0 0999 V2000 1.8851 2.0314 -3.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7396 1.9641 -1.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 0.7003 -1.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 0.1605 -0.5360 P 0 0 0 0 0 0 0 0 0 0 0 0 3.3968 0.3227 0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5943 -1.3275 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 -2.4201 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4043 -3.7206 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5940 0.9236 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6092 0.6080 0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4969 1.5379 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8502 1.1720 1.6421 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 5 2 0 6 7 1 0 6 4 1 0 8 7 1 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 M END
9,396
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CN(C)CCCN(C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[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 2.5947 -2.0246 1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.9930 0.3753 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2423 -1.6501 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -2.1318 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8232 -1.0320 -1.7072 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6549 -0.2735 -0.3661 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0268 0.1563 0.1688 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0853 0.9588 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 0.8794 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 -0.1615 0.9398 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3276 -0.9095 1.6327 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9755 -1.8994 0.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -0.0226 2.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -0.6612 3.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 -1.0570 4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9588 -1.8156 5.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9467 -1.0173 6.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 -2.4269 6.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 0.9462 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 0.6524 -1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -0.4416 -2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -1.5413 -2.2925 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3371 -1.8766 -3.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 -2.1328 -4.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 -0.9457 -4.4745 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8742 -0.6349 -2.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -1.1414 -5.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 -2.8025 -1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 1 1 3 2 1 0 4 3 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 10 11 1 1 10 9 1 0 11 13 1 0 12 11 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 6 19 1 6 20 19 1 0 21 20 2 0 22 21 1 0 22 5 1 0 22 28 1 1 23 22 1 0 24 25 1 0 24 23 1 0 25 26 1 0 26 21 1 0 25 27 1 6 M END
9,402
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Cc1cccc2ccc3cc4ccccc4c(C)c3c12
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 1.3877 0.2265 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 0.0941 0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 1.2604 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7369 1.2410 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3386 0.0197 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -1.1770 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2244 -1.1490 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 -2.4281 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -2.5611 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -3.8196 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 -3.9845 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5536 -5.1949 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -6.3252 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5707 -6.2137 0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2318 -4.9737 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6321 -4.8590 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 -3.6392 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -3.5907 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3199 -2.4380 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3143 -1.4673 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 7 1 0 8 17 2 0 9 10 2 0 9 8 1 0 10 15 1 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 16 2 0 15 14 1 0 17 16 1 0 18 17 1 0 19 6 1 0 19 18 2 0 20 9 1 0 M END
9,407
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CC[C@@H](C)n1c(=O)[nH]c(C)c(Br)c1=O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 3.0871 1.3054 3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 1.7742 1.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1761 1.0747 0.6970 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5647 1.5072 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6679 1.2082 0.6795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2482 2.4927 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 3.4925 0.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 2.5219 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4575 1.3869 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7791 0.1908 0.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 0.0251 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 -1.0908 0.8729 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9532 1.2708 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5059 4.2462 0.3862 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 5 11 1 0 6 5 1 0 7 6 2 0 8 6 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 13 9 1 0 14 8 1 0 M END
9,411
3.089923
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6,716
Cc1[nH]c(=O)n(C(C)C)c(=O)c1Br
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8259 -0.0579 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 0.1463 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9846 1.2938 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4524 1.3561 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 2.3681 -0.5444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 0.1365 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -1.0506 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 -2.1068 0.5889 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -0.9731 0.2358 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 0.1556 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1212 -0.1250 1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 -0.7610 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 2.9199 -0.7854 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 9 1 0 3 4 1 0 3 2 2 0 4 6 1 0 5 4 2 0 6 10 1 0 6 7 1 0 7 8 2 0 9 7 1 0 10 11 1 0 12 10 1 0 13 3 1 0 M END
9,412
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CCN(CC)CCn1c([C@H](O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
RDKit 3D 28 30 0 0 1 0 0 0 0 0999 V2000 2.5674 -7.0718 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -5.5659 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -4.7400 0.5642 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 -5.0102 1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 -4.6464 2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 -4.6054 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7913 -3.1248 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2433 -2.9312 0.3095 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9591 -2.9722 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2779 -2.7737 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4158 -2.6325 0.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1684 -2.7370 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8884 -2.5670 2.7607 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3743 -1.1630 3.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0793 -0.9496 3.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 0.3417 3.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5018 1.4290 3.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7980 1.2209 3.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2320 -0.0660 2.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0076 -3.6073 3.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2853 -2.7383 -1.4618 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 -2.9141 -2.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8530 -2.8963 -3.6669 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 -3.1123 -3.1366 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5317 -3.1668 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3813 -3.3623 -2.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 -3.2952 -4.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6854 -2.5429 -1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 7 1 0 6 3 1 0 8 7 1 0 8 12 1 0 9 10 2 0 9 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 20 1 6 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 19 14 1 0 19 18 2 0 21 28 1 0 21 10 1 0 22 21 1 0 23 22 2 0 24 22 1 0 24 25 1 0 25 9 1 0 26 25 2 0 27 24 1 0 M END
9,413
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C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
RDKit 3D 23 25 0 0 1 0 0 0 0 0999 V2000 1.8047 0.5803 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3801 1.0607 0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8009 -0.2016 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 -1.0459 1.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1307 -0.2850 1.6906 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8032 -1.3943 2.3504 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6134 -2.7655 1.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5698 -3.5200 2.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6602 -2.9285 3.8648 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 -1.6708 3.8351 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5936 -0.6893 4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 -1.3026 5.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -2.7220 4.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9821 0.7248 4.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5063 1.6225 3.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4103 2.1155 2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 1.8982 3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 3.0096 1.9471 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3767 2.2661 0.5765 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6295 1.9348 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 3.2473 -0.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6101 4.2341 1.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4705 3.5102 2.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 5 1 0 3 4 2 0 5 6 1 0 6 10 1 0 6 7 1 6 7 8 1 0 9 8 1 0 9 13 1 0 10 9 1 6 10 11 1 0 11 14 1 0 11 12 2 0 13 12 1 0 15 14 1 0 16 17 2 0 16 15 1 0 18 22 1 6 18 23 1 0 18 16 1 0 19 20 1 6 19 2 1 0 19 18 1 0 21 19 1 0 M END
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RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.4789 -0.5985 1.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -0.7059 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.3523 0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 1.6717 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 1.7604 1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 0.7062 2.0869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4002 0.9301 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3118 1.9580 2.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7694 1.5108 3.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6747 2.4940 4.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 1.9311 5.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9286 1.7476 4.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 1.1090 5.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4955 0.6411 6.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 0.8297 7.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2307 1.4912 6.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8997 1.7093 6.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0282 2.7007 6.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2099 3.8006 5.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5393 5.0147 5.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 6.1310 5.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5997 6.0575 3.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2525 4.8578 3.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 3.7214 4.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1185 0.2395 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 -0.8111 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -0.5354 0.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 1 0 3 2 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 8 1 0 7 6 1 0 8 9 1 0 9 10 1 0 10 24 1 0 10 11 1 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 17 1 0 16 15 2 0 18 17 2 0 19 20 2 0 19 18 1 0 21 20 1 0 22 21 2 0 23 22 1 0 23 24 2 0 24 19 1 0 25 26 1 0 25 3 1 0 26 27 1 0 M END
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Cc1cc2ccccc2c2cc3ccccc3cc12
RDKit 3D 19 22 0 0 0 0 0 0 0 0999 V2000 0.3975 0.1567 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 -0.0558 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4121 -1.3082 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8253 -1.5760 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 -2.8990 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -3.1705 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 -2.1124 0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 -0.8065 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7443 -0.5004 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 0.8633 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0516 1.9720 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 3.2858 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4177 4.4145 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 5.6831 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 5.8927 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 4.8285 -0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 3.4977 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 2.3801 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7899 1.0789 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 2 0 4 3 1 0 4 5 2 0 6 5 1 0 7 6 2 0 8 9 2 0 8 7 1 0 9 4 1 0 10 19 2 0 10 9 1 0 11 10 1 0 12 17 1 0 12 11 2 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 2 1 0 M END
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O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 -0.8056 0.7632 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 0.8224 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4243 -0.2441 0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6286 -0.2867 0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7194 -1.2805 0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 -1.3847 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 -2.3541 -0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 -0.3257 0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 -0.3351 -0.0052 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6507 -1.5045 0.6289 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0475 -0.8711 0.7639 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7484 0.6058 1.0422 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4083 0.8456 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 1.0201 2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 0.2258 3.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7317 -0.9604 -0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -2.6537 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 1.8817 1.7815 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 18 1 0 3 4 2 0 3 2 1 0 5 3 1 0 6 5 1 0 6 8 1 0 7 6 2 0 8 1 1 0 9 8 1 1 9 13 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 14 1 1 13 12 1 0 14 15 1 0 11 16 1 6 10 17 1 6 M END
9,427
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Cc1ccc2cc3c(ccc4cc(C)ccc43)cc2c1
RDKit 3D 20 23 0 0 0 0 0 0 0 0999 V2000 1.1151 -0.6458 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 -0.6579 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 0.4401 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7396 0.4399 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2911 -0.7155 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4389 -1.8265 -1.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1168 -1.8001 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6941 -0.7054 -1.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3147 -1.7900 -2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6653 -1.7625 -2.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4452 -0.5803 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8143 -0.5623 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4067 -1.6440 -3.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6185 -2.8141 -3.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 -2.8723 -3.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8554 -1.6248 -3.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8213 0.5136 -1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 0.4805 -1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 1.6193 -0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 1.6007 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 4 20 2 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 2 0 7 2 1 0 8 18 1 0 8 5 2 0 9 8 1 0 10 11 1 0 10 9 2 0 11 17 2 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 17 18 1 0 18 19 2 0 19 20 1 0 M END
9,428
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6,727
CCNc1cccc2nc3c(cc12)CCCC3
RDKit 3D 17 19 0 0 0 0 0 0 0 0999 V2000 1.0982 -0.1283 0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6247 -0.1259 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 1.2381 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5022 1.4995 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 0.4958 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 0.8023 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2867 2.0961 0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3445 3.1567 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 4.4297 0.7924 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9618 5.4403 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5488 5.2702 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6113 6.4633 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 7.7497 1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 7.9655 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 6.8196 1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0696 3.9789 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9442 2.8691 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 4 17 2 0 5 6 2 0 5 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 15 1 0 11 10 1 0 12 11 1 0 12 13 1 0 14 15 1 0 14 13 1 0 16 17 1 0 16 11 2 0 17 8 1 0 M END
9,430
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6,728
CCCCCNc1c2c(nc3ccccc13)CCCC2
RDKit 3D 20 22 0 0 0 0 0 0 0 0999 V2000 3.6605 -1.5849 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9203 -0.9230 -0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -1.8032 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 -1.1492 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 -1.9949 1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -2.1838 2.9432 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3100 -3.0562 3.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6655 -2.5917 5.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5586 -1.1111 5.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7692 -0.7888 7.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9494 -1.5769 7.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6501 -3.0761 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2031 -3.5267 6.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 -4.8124 5.8912 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9576 -5.2925 4.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0871 -6.6865 4.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -7.2426 3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9974 -6.4290 2.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8789 -5.0705 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 -4.4621 3.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 13 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 13 2 0 15 14 1 0 16 15 2 0 17 16 1 0 18 19 1 0 18 17 2 0 19 20 2 0 20 7 1 0 20 15 1 0 M END
9,431
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6,729
CNc1cccc2nc3c(cc12)CCCC3
RDKit 3D 16 18 0 0 0 0 0 0 0 0999 V2000 1.7276 -0.8992 0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 0.2470 0.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9447 0.1191 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -1.1119 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7776 -1.2060 -2.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 -0.0878 -3.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0248 1.1930 -2.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 2.2826 -3.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 3.4858 -3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 3.7098 -1.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6410 5.1085 -1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5566 6.1330 -1.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 6.0177 -3.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9089 4.6375 -3.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3269 2.6054 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4144 1.3058 -1.7051 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 4 1 0 6 7 1 0 6 5 2 0 7 16 2 0 8 9 2 0 8 7 1 0 9 10 1 0 10 11 1 0 10 15 2 0 12 11 1 0 13 12 1 0 14 13 1 0 14 9 1 0 16 15 1 0 16 3 1 0 M END
9,432
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O=C1c2ccccc2-c2ccc(NC(=O)C(F)(F)F)cc21
RDKit 3D 21 23 0 0 0 0 0 0 0 0999 V2000 -3.0243 -1.4416 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 -0.1622 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 0.9676 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 0.7775 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -0.5100 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 -1.6302 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 -0.3703 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 0.9978 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2950 1.7963 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 3.0064 -0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 1.4627 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 0.5041 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 -0.8635 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6818 -1.3105 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 0.8475 -0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 2.0891 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 3.1603 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7863 2.0657 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2899 0.8011 -0.3633 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2131 2.6375 -1.5359 F 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 2.7397 0.6345 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 14 2 0 7 5 1 0 8 9 1 0 8 7 1 0 9 4 1 0 10 9 2 0 11 12 1 0 11 8 2 0 12 13 2 0 13 14 1 0 15 12 1 0 16 15 1 0 17 16 2 0 18 19 1 0 18 16 1 0 18 21 1 0 20 18 1 0 M END
9,437
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6,731
O=C(CF)Nc1cccc2ccccc12
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5762 0.4559 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 -0.9340 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0638 -1.4268 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 -0.5618 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 0.8488 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5080 1.3213 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 1.7480 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 1.2721 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -0.1096 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 -1.0159 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6546 -2.4017 0.3517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 -3.0810 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -2.6178 0.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 -4.5930 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -4.9723 0.6154 F 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 1 0 12 14 1 0 13 12 2 0 14 15 1 0 M END
9,438
1.962327
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6,732
CCN(CCF)Cc1cccc2ccccc12
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 0.6292 -0.1949 1.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -0.6361 1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 -1.6220 2.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -2.8491 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7048 -3.7259 1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -4.8260 1.7727 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -1.8267 2.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 -2.6770 3.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 -3.8592 3.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -4.6644 4.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 -4.2717 5.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 -3.0625 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1966 -2.6357 7.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5839 -1.4604 7.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9421 -0.6625 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9263 -1.0486 5.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -2.2520 5.0634 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 5 6 1 0 5 4 1 0 7 3 1 0 7 8 1 0 8 17 2 0 9 8 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 0 16 15 2 0 17 16 1 0 17 12 1 0 M END
9,439
0.878607
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6,733
CN(CCF)Cc1cccc2ccccc12
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 4.4160 2.3793 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 2.1374 1.1754 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 2.4104 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 2.7898 3.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 3.0475 3.6657 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.7798 1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2729 0.4611 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -0.5697 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7934 -0.9624 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8878 -0.3164 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7237 0.7513 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8459 1.4221 1.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 2.4515 2.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3821 2.8596 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2722 2.2327 2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4015 1.1582 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 1 0 3 4 1 0 4 5 1 0 7 6 1 0 7 16 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 16 1 0 11 12 1 0 12 13 2 0 13 14 1 0 15 14 2 0 16 15 1 0 M END
9,440
1.114221
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4.734781
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6,735
ClC1=C(Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)C1
RDKit 3D 11 11 0 0 1 0 0 0 0 0999 V2000 -1.0532 1.0228 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 1.3552 0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3496 0.3344 -0.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0228 -1.0741 0.2629 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4273 -1.4095 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -0.4543 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0437 -0.8271 -0.3212 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 -3.1112 0.0302 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -1.2643 2.0395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 0.7302 -0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7519 3.0522 -0.1806 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 1 2 1 0 3 10 1 1 3 4 1 0 3 2 1 0 4 9 1 1 5 4 1 0 6 5 2 0 7 6 1 0 8 5 1 0 2 11 1 6 M END
9,442
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5.85589
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6,737
Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.7437 0.9230 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 0.9967 1.7924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -0.0060 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 -0.9893 0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -1.0671 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -1.9352 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 -0.0554 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7684 -0.0559 0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5669 -1.2697 1.0117 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9851 -0.6705 1.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7419 0.8067 1.4232 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3467 1.0735 1.0893 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 1.1902 2.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 0.3874 3.7789 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5950 -0.7475 -0.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 -2.3914 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 0.0502 1.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 17 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 7 1 0 6 5 2 0 7 1 1 0 8 7 1 1 8 9 1 0 8 12 1 0 9 10 1 0 10 11 1 0 11 13 1 1 12 11 1 0 13 14 1 0 10 15 1 6 9 16 1 6 M END
9,444
2.995523
3.390329
2.027564
-7.126662
-1.387781
5.738881
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6,738
O=C(O)c1cc(Cl)cc(Cl)c1O
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.7261 1.2443 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 1.2464 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.0570 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -1.1770 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7196 -1.1981 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 0.0375 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 0.0316 -0.1992 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -2.3196 -0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -2.4830 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8133 -3.5551 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -2.5110 0.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5260 2.7762 0.1358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 12 1 0 4 3 2 0 4 9 1 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 END
9,445
2.113922
2.147484
0.160789
-6.677674
-2.176911
4.500763
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6,739
O=C(O)c1cc(Cl)ccc1O
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4092 -0.0633 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 1.1877 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 1.2986 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 0.1516 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7748 -1.1007 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -1.2052 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -2.7869 -0.1734 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9122 0.1372 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5324 -0.9005 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 1.3165 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 2.5297 0.1116 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 4 1 0 8 10 1 0 9 8 2 0 M END
9,447
-4.702598
4.908504
0.283079
-6.797404
-1.621799
5.175605
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6,740
CN(C)c1ccc([N][N]c2ccccc2)cc1F
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 0.5118 -0.9307 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 -0.7783 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -2.0516 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6513 0.2932 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 1.6204 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 2.7026 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 2.5178 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 1.2167 -1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9744 0.1389 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8937 3.6866 -1.8535 N 0 0 0 0 0 2 0 0 0 0 0 0 6.0775 3.5046 -2.2567 N 0 0 0 0 0 2 0 0 0 0 0 0 6.7516 4.6826 -2.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1979 5.9751 -2.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 7.0576 -3.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2715 6.8698 -3.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8229 5.5876 -3.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0654 4.4978 -3.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 1.8603 -0.0570 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 5 2 0 4 2 1 0 5 18 1 0 6 5 1 0 7 6 2 0 8 7 1 0 8 9 2 0 9 4 1 0 10 7 1 0 11 10 1 0 12 13 2 0 12 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 12 1 0 M RAD 2 10 2 11 2 M END
9,448
-0.195722
-2.140535
-0.204811
-5.379691
-2.035412
3.344279
-21,931.316783
6,743
CCOP(=O)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
RDKit 3D 22 23 0 0 0 0 0 0 0 0999 V2000 1.4638 2.7226 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4545 2.1755 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 1.3792 -1.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 0.4181 -0.3997 P 0 0 0 0 0 0 0 0 0 0 0 0 3.8388 -0.3748 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1586 -0.3906 -1.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -1.6053 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5819 -2.2871 -2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5888 1.4790 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7170 1.1752 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 1.9047 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0112 1.6919 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 0.7576 2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8741 0.0402 2.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 0.2413 1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2997 0.5875 2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3641 1.3534 2.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3197 2.3343 1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2248 3.0383 1.1653 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1020 2.4375 0.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9183 1.2585 3.4198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.3513 -0.4156 4.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 4 9 1 0 4 5 2 0 6 4 1 0 7 6 1 0 8 7 1 0 9 10 1 0 10 15 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 16 1 0 15 14 1 0 16 22 1 0 17 16 2 0 17 21 1 0 18 17 1 0 19 18 2 0 20 12 1 0 20 18 1 0 M END
9,453
-5.432325
-3.087569
-0.312253
-6.337532
-1.902076
4.435456
-48,874.756198
6,744
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12
RDKit 3D 24 25 0 0 0 0 0 0 0 0999 V2000 0.4703 -0.1336 -1.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 0.0522 -0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 1.2631 -0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7121 1.4462 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 2.4871 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 0.2857 0.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -0.9447 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 -1.1157 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -2.4282 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 -3.5026 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -3.2843 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8810 -2.0100 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 -4.4224 -0.1965 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -4.4543 -0.1977 P 0 0 0 0 0 0 0 0 0 0 0 0 7.5279 -3.5035 0.7143 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1008 -6.0161 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 -6.5191 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 -6.9059 2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1878 -8.2804 1.2597 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -4.2866 -1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7760 -5.1578 -2.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 -4.9173 -4.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -5.5187 -3.8872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 2.7498 -0.6939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 8 1 0 2 3 2 0 3 4 1 0 4 6 1 0 4 5 2 0 7 12 1 0 7 6 1 0 8 7 2 0 9 10 2 0 9 8 1 0 10 11 1 0 11 13 1 0 11 12 2 0 14 13 1 0 14 16 1 0 14 15 2 0 16 17 1 0 17 18 1 0 19 18 1 0 20 14 1 0 21 20 1 0 22 23 1 0 22 21 1 0 24 3 1 0 M END
9,454
-4.306621
-5.310831
-2.067711
-6.506242
-2.062623
4.443619
-73,886.884627
6,745
[H]/N=C(/N)N(C)c1ccccc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 1.3349 -0.1345 0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 0.0824 -0.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -0.5875 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 -0.1721 -1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -0.7953 -2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1611 -1.8374 -3.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 -2.2440 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -1.6326 -1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6191 0.6225 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 0.2486 1.1985 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 1.6657 1.6719 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -0.6122 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 9 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 7 1 0 7 8 2 0 8 3 1 0 9 10 2 0 9 11 1 0 12 10 1 0 M END
9,456
-2.150646
0.741313
-0.937783
-5.518469
-0.032654
5.485815
-12,944.897793
6,746
CN[C@H](C)[C@@H](O)c1ccccc1
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 3.1019 -2.2249 3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0782 -1.8948 2.1365 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1531 -0.8389 1.7442 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5705 -1.2656 2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2751 -0.6963 3.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5743 -1.1162 3.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1842 -2.1106 2.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 -2.6803 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1937 -2.2555 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 0.3922 2.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 -1.2910 1.7439 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 -2.0807 2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 4 1 0 3 2 1 0 3 10 1 1 4 5 2 0 5 6 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 11 12 1 0 11 2 1 0 M END
9,457
-1.679861
-1.843786
-0.913243
-6.28583
0.106124
6.391954
-14,151.446322
6,747
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 2.1065 -2.1861 -2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 -1.3913 -2.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6576 -0.4866 -3.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -1.8685 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5464 -1.3322 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6351 -2.2190 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 -1.6758 -1.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 -0.3102 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0024 0.5466 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7175 0.0395 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2069 2.0357 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 2.3243 -0.0229 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5080 2.5932 -2.0560 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 2.6573 -0.3987 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5661 -3.7234 -1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -4.3887 -1.6114 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -4.3074 -1.4164 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 6 2 0 5 10 1 0 6 7 1 0 7 8 2 0 9 8 1 0 9 11 1 0 10 9 2 0 11 14 1 0 11 12 1 0 13 11 1 0 15 17 1 0 15 6 1 0 16 15 2 0 M END
9,458
-3.51215
0.796005
1.034371
-7.611024
-1.986431
5.624593
-26,822.935976
6,750
Nc1ccc(-c2ccc(F)cc2)cc1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.7161 1.1308 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6686 1.2250 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 0.0713 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8307 -1.1738 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 -1.2556 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -0.1088 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -0.2026 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5926 0.7596 -0.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 0.6813 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -0.3802 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 -1.3558 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -1.2572 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 -0.4661 -0.4615 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 0.1558 0.1838 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
9,462
3.287497
0.275184
-0.92917
-5.268124
-0.367354
4.90077
-16,813.722438