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
3,889
COc1ccc2c(c1)CC[C@H]1[C@H]3CC[C@H](NCCCCCCN4C(=O)C=CC4=O)[C@@]3(C)CC[C@@H]21
RDKit 3D 34 38 0 0 1 0 0 0 0 0999 V2000 3.4062 0.5710 -2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 1.0132 -1.1854 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3338 2.5719 -1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 3.3345 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0174 2.6675 -2.9338 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5508 1.2324 -2.6388 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8369 0.5491 -1.4323 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5049 0.6733 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 0.5082 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 0.3462 0.1861 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5952 -1.0444 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -1.6351 1.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 -3.0861 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9759 -3.8031 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -3.2532 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 -4.0427 3.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6621 -3.9921 5.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 -2.6447 5.6618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9253 -1.8617 5.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -2.1756 5.1976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5610 -0.5791 6.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -0.6431 6.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 -1.9728 6.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -2.4064 6.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 1.2046 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7621 1.7397 -3.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2633 3.1227 -4.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9831 3.5432 -3.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 4.8198 -4.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 5.6603 -4.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6546 5.2385 -5.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0922 3.9729 -4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3890 6.1324 -5.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6960 5.7574 -6.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 10 1 0 4 3 1 0 5 6 1 0 5 4 1 1 6 25 1 1 6 7 1 0 7 2 1 0 7 8 1 1 8 9 1 0 10 9 1 0 10 11 1 6 11 12 1 0 13 12 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 23 1 0 19 21 1 0 20 19 2 0 21 22 2 0 23 24 2 0 23 22 1 0 26 25 1 0 27 26 1 0 27 28 2 0 28 5 1 0 29 28 1 0 30 29 2 0 31 30 1 0 31 32 2 0 32 27 1 0 33 31 1 0 34 33 1 0 M END
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3,891
C=CCCCCCCCCC(=O)O
RDKit 3D 13 12 0 0 0 0 0 0 0 0999 V2000 2.6979 -1.9077 -0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -1.0454 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 0.3147 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0537 0.4694 0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 1.8687 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0501 2.0248 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6496 3.4240 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0514 3.5738 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6412 4.9777 1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0541 5.1378 1.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1032 5.1236 3.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1561 5.2127 3.9787 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3792 5.0232 3.6818 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 4 1 0 5 4 1 0 5 6 1 0 7 6 1 0 7 8 1 0 9 8 1 0 9 10 1 0 10 11 1 0 11 13 1 0 11 12 2 0 M END
5,634
1.306238
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CO[C@H]1C=C2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
RDKit 3D 24 28 0 0 1 0 0 0 0 0999 V2000 3.7101 -0.8788 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6225 -1.2405 -0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -0.0547 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1440 0.0678 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9589 -1.3900 1.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -1.9699 2.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 -3.4633 3.0163 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8518 -4.1816 1.6703 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6837 -3.5414 0.5468 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9976 -2.1637 0.3142 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7539 -4.4651 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -3.9875 -1.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -4.8875 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8703 -6.2313 -2.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 -6.7372 -1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 -5.8298 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1996 -6.4234 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1203 -7.6153 1.0474 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1309 -5.5699 1.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -6.8843 -4.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4776 -5.9112 -4.9379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5744 -4.6501 -4.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3425 -3.7225 3.5651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3956 -4.7630 4.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 10 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 23 1 6 8 19 1 1 8 7 1 0 9 8 1 0 10 9 1 0 10 5 1 0 11 16 2 0 9 11 1 6 12 11 1 0 13 14 1 0 13 12 2 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 20 14 1 0 21 22 1 0 21 20 1 0 22 13 1 0 23 24 1 0 M END
5,635
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N#CC(=C(\N)Sc1ccccc1N)/C(C#N)=C(/N)Sc1ccccc1N
RDKit 3D 26 27 0 0 0 0 0 0 0 0999 V2000 4.0003 5.1748 -3.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 5.1421 -4.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 4.5180 -4.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7448 3.9321 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9462 3.9531 -2.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 4.5953 -2.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 3.4316 -0.8947 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 3.0515 -2.3134 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 4.2075 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 3.7094 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6791 4.6535 0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1615 5.4649 1.5183 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 2.2703 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1457 1.4499 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 0.1388 0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 2.1377 -0.2338 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8190 0.7465 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 0.5885 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4944 -0.4482 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6650 -1.3343 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9380 -1.1856 -1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0028 -0.1399 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 0.0233 -2.3875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 1.7272 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 1.2834 1.0782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 5.5304 -1.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 3 2 0 2 1 1 0 3 4 1 0 4 8 1 0 4 5 2 0 5 7 1 0 6 5 1 0 8 9 1 0 9 10 2 0 10 13 1 0 10 11 1 0 11 12 3 0 13 24 1 0 14 13 2 0 14 15 1 0 16 17 1 0 16 14 1 0 17 18 2 0 18 19 1 0 20 19 2 0 21 20 1 0 22 21 2 0 22 17 1 0 23 22 1 0 24 25 3 0 26 9 1 0 M END
5,637
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COc1ccccc1N1CCN(CCCNc2c(C)c(=O)n(C)c(=O)n2C)CC1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 3.9362 4.1663 -3.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4362 4.5901 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 3.9860 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 4.3145 0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 5.2824 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2756 5.5500 1.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0144 5.9316 -0.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4306 5.6458 -1.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7961 6.2596 -2.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0508 6.9641 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3126 3.6917 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0930 2.9918 -0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7204 3.2196 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 4.1467 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 4.3400 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 5.2646 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 4.6818 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 5.7177 2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6907 6.2260 1.2825 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2492 6.8206 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 5.7731 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6659 6.9741 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 6.4342 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 7.1004 2.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6760 8.3364 3.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4046 8.9051 3.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 8.2327 2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1312 8.7184 2.4458 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 9.9809 3.0078 C 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 12 1 0 3 4 1 0 4 5 1 0 4 11 1 0 5 6 2 0 7 10 1 0 7 5 1 0 8 7 1 0 9 8 2 0 13 12 1 0 13 14 1 0 15 14 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 22 1 0 19 18 1 0 20 19 1 0 21 16 1 0 21 20 1 0 22 23 2 0 22 27 1 0 23 24 1 0 24 25 2 0 26 25 1 0 27 26 2 0 28 27 1 0 28 29 1 0 M END
5,640
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CCOC(N)=O
RDKit 3D 6 5 0 0 0 0 0 0 0 0999 V2000 0.8948 0.1845 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 -0.0024 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 -1.2274 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -1.1526 -2.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -0.1441 -2.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -2.3921 -2.5505 N 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 2 0 6 4 1 0 M END
5,641
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O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2OP(=O)(O)O)c(=O)[nH]1
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 1.4284 -0.3974 3.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 0.6814 2.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 0.9222 1.0202 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.0680 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.2917 -0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 -1.0376 0.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5769 -1.3683 2.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -2.3759 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0515 2.1376 0.3403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0967 3.3414 0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0777 4.5101 0.2918 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2813 3.9828 1.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2879 2.5537 0.8975 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 4.5507 0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9354 4.3659 -0.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 4.6318 -1.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5447 3.3124 1.8077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6266 4.3244 2.2641 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.3337 5.7669 2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 3.9281 1.2188 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 3.6665 3.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 8 2 0 7 1 1 0 9 10 1 0 9 13 1 0 9 3 1 1 10 17 1 1 11 10 1 0 11 12 1 0 13 12 1 0 12 14 1 6 15 14 1 0 11 16 1 6 17 18 1 0 18 19 2 0 18 21 1 0 20 18 1 0 M END
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RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 -0.7873 7.8611 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 6.8316 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3097 5.5156 1.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6572 5.1652 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 4.0115 1.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5187 6.2422 1.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2122 7.6162 1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 8.4481 1.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 4.4290 1.5980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4451 4.2423 0.2857 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6961 3.5129 0.8082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9415 4.2237 2.1442 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6400 4.6636 2.6043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 3.4100 3.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 4.1978 4.4267 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3933 2.1159 1.0524 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.0642 -0.1822 P 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 1.6530 -1.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.4084 -0.0684 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.1420 0.3636 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8028 5.5138 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 9 3 1 6 3 2 1 0 4 6 1 0 4 3 1 0 5 4 2 0 6 7 1 0 7 1 1 0 8 7 2 0 9 13 1 0 10 11 1 0 10 9 1 0 11 16 1 1 11 12 1 0 12 13 1 0 12 14 1 1 14 15 1 0 17 19 1 0 17 20 1 0 17 16 1 0 18 17 2 0 10 21 1 1 M END
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CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21
RDKit 3D 23 24 0 0 1 0 0 0 0 0999 V2000 -2.7046 4.6914 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 4.7152 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 3.3974 -0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 5.1236 0.9567 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7549 4.1552 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 3.0380 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 4.6530 1.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 3.7381 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 3.6457 3.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 4.6778 4.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2713 5.9529 4.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1689 6.8322 3.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 7.6792 2.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1348 8.3836 1.7423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 8.0052 1.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 7.0587 2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6116 6.4840 3.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 6.9002 2.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8581 7.7949 1.9327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7074 8.4141 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 9.2099 0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 6.2301 3.2929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 6.5125 1.1641 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 1 0 4 23 1 6 4 5 1 0 5 7 1 0 5 6 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 0 13 12 1 0 14 15 1 0 14 13 2 0 15 16 2 0 16 12 1 0 16 17 1 0 18 22 1 0 18 17 1 0 19 18 2 0 20 19 1 0 20 15 1 0 21 20 2 0 M END
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RDKit 3D 21 21 0 0 1 0 0 0 0 0999 V2000 3.3890 2.0441 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 0.9133 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -0.4908 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4092 -0.9753 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.4010 0.9055 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0227 -3.4406 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -4.3819 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2137 -4.5564 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8206 -5.2865 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -6.2734 -1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -7.1200 -2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8091 -8.1108 -2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 -8.9107 -3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4583 -8.7365 -4.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 -9.9357 -3.6762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 -10.7189 -4.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6557 -11.4662 -4.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -11.6131 -3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 -10.4176 -2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 -9.9882 -1.5631 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8300 -2.6948 1.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 4 1 0 4 5 1 0 5 21 1 6 6 7 2 0 6 5 1 0 7 8 1 0 9 7 1 0 10 9 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 13 1 0 15 19 1 0 16 17 1 0 16 15 1 0 17 18 1 0 18 19 1 0 19 20 2 0 M END
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Cc1c(C(=O)c2ccc3ccccc3c2)c2cccc3c2n1[C@H](CN1CCOCC1)CO3
RDKit 3D 32 37 0 0 1 0 0 0 0 0999 V2000 1.2046 0.6490 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.4166 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 -0.7857 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8165 -0.4464 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 0.9568 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5687 1.4644 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 2.9080 -0.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6685 3.5796 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8775 3.1000 -0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 1.7298 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2143 1.0621 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -0.3509 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0575 -1.1121 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 3.2923 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 4.7193 -1.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 5.3893 -2.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 5.1503 -4.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1903 5.5432 -3.8561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 4.8286 -2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4083 5.0574 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7332 -2.0968 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -2.2319 -0.2168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -3.2984 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 -3.2090 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -4.3721 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 -4.2990 3.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -5.4435 4.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 -6.7152 3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 -6.8192 2.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5012 -5.6590 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5606 -5.7242 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -4.5823 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 1 1 0 3 21 1 0 4 3 1 0 5 6 1 0 5 4 2 0 6 2 1 0 7 6 1 0 7 8 1 0 9 10 1 0 9 8 1 0 10 5 1 0 11 12 1 0 11 10 2 0 12 13 2 0 13 4 1 0 7 14 1 6 15 14 1 0 15 20 1 0 16 15 1 0 17 18 1 0 17 16 1 0 18 19 1 0 19 20 1 0 21 23 1 0 22 21 2 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 28 27 2 0 29 28 1 0 30 25 1 0 30 29 2 0 31 30 1 0 32 23 1 0 32 31 2 0 M END
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0.54251
2.328877
1.266804
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3,922
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCN)cc3)nc2n(CCC)c1=O
RDKit 3D 31 33 0 0 0 0 0 0 0 0999 V2000 0.8437 -1.0944 1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3419 -1.1180 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 -1.0408 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -1.0605 0.4884 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -2.2337 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -2.2453 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 -1.0848 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 -1.0607 1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 0.0770 1.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2783 0.1375 0.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 1.1977 0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 1.3640 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0610 1.8417 2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6022 0.9035 3.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0780 -3.5699 0.6295 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9571 -4.2772 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8856 -3.4769 0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 -5.7220 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 -6.3436 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6261 -7.7174 -0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -8.5004 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0128 -7.8934 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 -6.5247 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8185 -9.8524 -0.5311 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6111 -10.5378 -0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8681 -12.0325 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 -12.7696 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -12.4299 -0.9718 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5594 -13.8215 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6227 -14.5767 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0554 -15.9552 -0.0368 N 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 10 1 0 5 4 1 0 5 6 2 0 6 7 1 0 7 9 1 0 7 8 2 0 9 12 1 0 10 11 2 0 10 9 1 0 12 13 1 0 13 14 1 0 15 6 1 0 16 15 1 0 17 16 2 0 17 5 1 0 18 23 1 0 18 16 1 0 19 18 2 0 20 21 2 0 20 19 1 0 21 22 1 0 22 23 2 0 24 21 1 0 25 24 1 0 26 28 1 0 26 25 1 0 27 26 2 0 29 28 1 0 29 30 1 0 31 30 1 0 M END
5,697
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3,923
O=c1[nH]c2c(c(=O)[nH]1)NCN2[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
RDKit 3D 24 26 0 0 1 0 0 0 0 0999 V2000 0.1163 0.9968 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 1.1489 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 0.0847 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1777 -0.7125 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 -0.1163 -0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 -1.9466 1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9306 -2.6861 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1766 -2.1689 2.2553 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 -1.3499 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1651 -1.5771 3.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3539 -0.2155 1.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 2.2010 -0.5924 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0847 2.7274 0.4299 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1784 4.2058 0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7090 4.5029 -0.3722 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2663 3.2752 -1.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 5.6265 -1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 6.8851 -0.7193 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 7.7144 -1.0373 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 6.9443 -1.0128 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 8.8678 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 8.3814 -2.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 4.2426 -1.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5564 2.5534 1.7403 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 1 2 1 0 2 3 1 0 3 11 1 0 4 3 2 0 4 6 1 0 5 4 1 0 6 8 1 0 7 6 2 0 8 9 1 0 9 10 2 0 11 9 1 0 12 2 1 1 12 13 1 0 13 24 1 1 14 13 1 0 15 14 1 0 16 12 1 0 16 15 1 0 17 18 1 0 15 17 1 6 19 20 2 0 19 18 1 0 19 21 1 0 22 19 1 0 14 23 1 6 M END
5,698
5.034331
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5.148394
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3,924
O=C(O)c1cc(=O)c2cccc(O)c2[nH]1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.4338 0.4986 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 1.3245 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 0.7704 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -0.6293 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0192 -1.4664 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -0.9013 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 -2.8118 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3747 -1.1952 -0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.4332 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 0.9314 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.6453 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 2.8757 -0.0636 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -1.2682 -0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -2.4730 -0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9349 -0.6313 -0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 4 1 0 3 2 2 0 4 5 2 0 5 7 1 0 5 6 1 0 8 4 1 0 9 8 1 0 10 9 2 0 10 11 1 0 11 3 1 0 12 11 2 0 13 9 1 0 13 15 1 0 14 13 2 0 M END
5,699
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C/C=C/C=C/CCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1
RDKit 3D 31 31 0 0 1 0 0 0 0 0999 V2000 2.7083 -2.7369 -11.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -2.1722 -10.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -1.5630 -9.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0083 -0.9724 -8.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2378 -0.4570 -8.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0924 0.0961 -7.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3931 -0.7053 -7.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 -0.1078 -6.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5593 -0.9221 -5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5777 -0.9877 -7.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8591 -1.7451 -6.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8832 -1.8159 -7.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1614 -2.5770 -7.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2512 -2.5975 -8.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8743 -3.3804 -9.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9549 -3.3842 -10.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2413 -4.1377 -10.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2435 -4.1671 -11.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5752 -4.8974 -11.4641 C 0 0 1 0 0 0 0 0 0 0 0 0 20.2774 -4.3640 -10.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6617 -5.1789 -9.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4910 -6.6706 -9.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 20.3149 -7.0171 -10.7651 O 0 0 0 0 0 0 0 0 0 0 0 0 19.1731 -6.2533 -11.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 21.7364 -7.4511 -8.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4627 -8.9439 -8.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4627 -9.4369 -8.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4923 -9.6588 -9.3759 O 0 0 0 0 0 0 0 0 0 0 0 0 22.3341 -11.0870 -9.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5002 -4.7613 -12.5214 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1125 -5.2859 -13.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 10 11 1 0 10 9 1 0 12 13 1 0 12 11 1 0 14 13 1 0 15 14 1 0 16 17 1 0 16 15 1 0 19 18 1 6 18 17 1 0 19 30 1 0 19 24 1 0 19 20 1 0 20 21 2 0 22 21 1 0 22 25 1 6 23 22 1 0 24 23 1 0 25 26 1 0 26 27 2 0 28 29 1 0 28 26 1 0 31 30 1 0 M END
5,700
1.173351
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3,926
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5,703
1.246204
0.594508
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3,927
COc1cc([N+](=O)[O-])c(S([O])(=O)=O)cc1N1[N]C(C(=O)Nc2ccccc2)=NN1c1cc(S(=O)(=O)O)c([N+](=O)[O-])cc1OC
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5,704
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3,928
CCN(CCCl)Cc1ccccc1C
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 3.9033 -4.2770 -4.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4459 -2.9472 -3.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -1.7748 -4.1998 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4326 -1.6193 -4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 -1.3444 -2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0805 -1.1582 -2.7366 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 -0.5381 -3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 -0.5096 -4.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1442 -0.5319 -3.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4317 -0.4945 -4.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5898 -0.4321 -5.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4629 -0.4040 -6.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1666 -0.4396 -5.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9761 -0.3871 -6.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 7 1 0 3 2 1 0 4 5 1 0 6 5 1 0 8 7 1 0 8 9 2 0 10 9 1 0 11 10 2 0 12 13 2 0 12 11 1 0 13 8 1 0 14 13 1 0 M END
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N#C[Se]Cc1ccc(C[Se]C#N)cc1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9027 1.3146 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4763 1.4951 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 0.3925 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -0.8962 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5879 -1.0765 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 0.0262 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 -0.1690 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6254 -0.4040 1.4511 Se 0 0 0 0 0 2 0 0 0 0 0 0 -5.4048 -0.6465 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5294 -0.8012 0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 0.5897 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.7496 1.7372 Se 0 0 0 0 0 2 0 0 0 0 0 0 5.1718 1.0147 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 1.1831 1.2633 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 0 3 11 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 7 8 1 0 9 8 1 0 10 9 3 0 11 12 1 0 13 12 1 0 14 13 3 0 M END
5,708
0.092957
0.032991
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4.944309
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3,931
Cc1cc(C(C)(C)C)cc(C)c1C[C]1[N]CCN1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 1.5936 0.5170 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 0.5524 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 1.7809 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 1.8925 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8760 0.7049 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2520 -0.5508 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 -0.6337 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -1.9793 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -2.5079 -1.2830 C 0 0 0 0 0 3 0 0 0 0 0 0 1.6576 -3.0017 -1.5945 N 0 0 0 0 0 2 0 0 0 0 0 0 1.7777 -3.4702 -2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0922 -2.8481 -3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7906 -2.5452 -2.2717 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1117 -1.7844 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 3.2780 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3579 3.1970 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5225 3.9495 -1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2711 4.1614 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 2 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 14 1 0 7 8 1 0 7 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 11 1 0 12 13 1 0 13 9 1 0 15 4 1 0 15 16 1 0 15 18 1 0 17 15 1 0 M RAD 2 9 2 10 2 M END
5,709
1.88384
1.355783
-0.950808
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5.76065
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3,932
C=C1C(=O)[C@@]23C[C@@H]1CC[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1C[C@@H]3OC(C)=O
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 0.3643 0.5621 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 0.5446 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 0.5820 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.4735 0.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 0.4103 0.5478 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4959 1.7973 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9573 2.7312 1.6092 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7265 2.0276 3.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3036 2.8982 4.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 4.3871 4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 4.9909 2.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7065 4.1043 1.6648 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6262 4.8029 0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 3.9725 2.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 2.9396 2.1878 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8863 5.1468 2.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 0.6243 3.0947 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2531 -0.3295 1.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3786 -1.5543 2.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 -2.3675 3.1131 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5472 -1.6133 4.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -0.1381 4.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6130 -2.3301 2.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5836 -3.2380 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 -1.0278 1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5135 -0.6108 0.8649 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 1.9167 3.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 5 4 1 1 5 18 1 0 6 5 1 0 7 6 1 6 7 12 1 0 7 8 1 0 8 17 1 0 8 27 1 1 8 9 1 0 10 9 1 0 11 10 1 0 12 13 1 6 12 14 1 0 12 11 1 0 14 16 1 0 14 15 2 0 17 22 1 1 18 25 1 6 18 19 1 0 18 17 1 0 19 20 1 0 20 21 1 1 22 21 1 0 23 20 1 0 24 23 2 0 25 23 1 0 26 25 2 0 M END
5,710
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1.324907
2.902262
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4.908934
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3,933
C[C@H](N)[C@H]1CC[C@H](C(=O)Nc2ccncc2)CC1
RDKit 3D 18 19 0 0 1 0 0 0 0 0999 V2000 2.1121 0.1418 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 -0.2556 0.6129 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4358 0.1319 -0.5857 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8238 -0.2132 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 0.7239 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 2.2212 -2.3061 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7001 2.5630 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 1.6172 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 2.6464 -3.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 1.8643 -4.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 4.0174 -3.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 4.7623 -4.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 4.2029 -5.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 5.0684 -6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 6.4011 -6.4502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2428 6.9163 -5.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5294 6.1581 -4.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1918 -1.6921 0.6786 N 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 2 1 1 1 3 2 1 0 3 4 1 6 5 6 1 0 5 4 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 6 10 9 2 0 11 9 1 0 12 17 1 0 12 11 1 0 13 12 2 0 14 13 1 0 15 14 2 0 15 16 1 0 16 17 2 0 M END
5,711
-2.026867
0.412843
2.455882
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5.47221
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3,934
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1
RDKit 3D 23 26 0 0 0 0 0 0 0 0999 V2000 5.1937 1.6664 -3.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 0.4042 -3.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 -0.1963 -2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4999 0.4571 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 1.7177 -1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4472 2.3232 -2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0936 -0.1787 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 -1.5650 -0.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7594 -2.0561 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9762 -1.4037 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 -2.2054 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9823 -3.6171 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7815 -4.2570 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 -3.4686 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 -3.7096 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -2.5618 -0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 -4.9692 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2536 -5.2939 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 -6.7192 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4573 -7.1815 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -6.1164 -0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -8.5318 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -8.8418 -1.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 3 1 0 3 4 2 0 4 7 1 0 5 4 1 0 6 5 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 13 12 1 0 14 9 1 0 14 13 2 0 15 14 1 0 16 15 2 0 16 8 1 0 17 21 1 0 17 15 1 0 18 17 2 0 19 18 1 0 19 20 2 0 20 22 1 0 20 21 1 0 23 22 1 0 M END
5,712
0.84227
2.775718
0.642857
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4.198717
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3,936
Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -0.6596 -1.0331 0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 0.4689 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1436 1.0480 -0.6921 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2236 0.1357 -0.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -1.0292 0.1759 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5470 -2.2349 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9535 -2.0809 -0.5092 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2753 1.2159 -2.1094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.4380 -3.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.6528 -4.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 1.7478 -4.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 2.5269 -3.6594 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 2.3188 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5231 2.9932 -1.4076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 2.0473 -5.8976 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 5 6 1 6 7 6 1 0 3 8 1 6 9 8 1 0 10 9 2 0 11 10 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 15 11 1 0 M END
5,718
-0.342477
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3,937
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 2.5406 0.7168 -1.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 0.1034 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 0.9904 1.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 1.9757 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9348 1.5886 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 2.5508 2.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2830 3.9028 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 4.3063 1.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2367 3.3303 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 5.7421 1.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 6.6117 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7501 7.9775 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 8.5107 0.9677 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 7.6742 1.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 7.8824 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9131 6.6166 1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 5.6666 1.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 6.3066 1.4603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0597 9.1004 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6472 10.0909 0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2635 0.9195 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0115 0.1557 0.7662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7546 1.7873 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 21 1 0 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 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 13 14 1 0 14 15 2 0 14 18 1 0 15 16 1 0 16 17 2 0 18 10 1 0 18 17 1 0 19 15 1 0 20 19 3 0 21 23 1 0 22 21 2 0 M END
5,719
-7.33803
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1.820657
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4.051775
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CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N
RDKit 3D 23 23 0 0 1 0 0 0 0 0999 V2000 2.9779 -4.2354 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 -2.8798 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 -2.5225 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7745 -2.1049 1.9398 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2305 -0.7212 1.8765 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0766 -0.0829 3.2795 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1420 -0.6595 4.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2680 -1.1966 3.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5825 -1.2948 2.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 -0.6284 1.4254 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1758 0.8290 1.2688 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4432 0.9899 0.4133 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3296 0.4053 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4385 0.9441 -1.7256 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 2.4025 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 1.6052 0.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3241 -1.7987 4.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2623 -1.8117 5.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3675 -2.3363 3.9016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7557 -0.3097 3.8427 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 0.5215 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 1.5365 2.5934 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 0.4481 4.2029 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 4 1 0 3 2 2 0 5 4 1 1 5 6 1 0 6 20 1 1 6 7 1 0 8 7 2 0 8 17 1 0 9 8 1 0 10 5 1 0 10 9 1 1 11 10 1 0 12 11 1 0 13 12 1 0 14 13 1 0 12 15 1 6 11 16 1 6 17 18 2 0 19 17 1 0 21 20 2 0 21 23 1 0 22 21 1 0 M END
5,721
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2.821154
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RDKit 3D 26 28 0 0 0 0 0 0 0 0999 V2000 -3.5122 2.0778 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 2.3861 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.4040 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 0.0840 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 -0.2335 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 0.7664 0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6193 0.3706 0.8648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6782 -0.8831 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -0.5574 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4191 -1.4090 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0431 0.7434 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 1.7775 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 2.9051 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.0654 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7782 1.3850 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 0.5260 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8568 0.7827 -3.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3618 1.9527 -4.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 2.8507 -3.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 2.5572 -2.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7629 2.3345 -6.1323 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0532 -0.5974 -1.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0055 -2.3173 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.8184 -1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5067 -3.1886 -1.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 -2.8050 -2.2119 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 5 1 0 4 3 2 0 5 6 2 0 6 7 1 0 6 1 1 0 8 4 1 0 9 11 1 0 9 8 1 0 10 9 2 0 11 12 1 0 12 3 1 0 12 13 2 0 14 11 1 0 15 14 1 0 16 22 1 0 16 15 2 0 17 16 1 0 18 17 2 0 18 19 1 0 19 20 2 0 20 15 1 0 21 18 1 0 23 8 1 0 24 23 1 0 25 24 2 0 26 24 1 0 M END
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.5405 1.1078 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 0.4354 0.0115 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6251 -1.0811 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8080 -1.4413 -1.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 -1.8872 0.7781 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5348 -3.2970 0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7581 -4.1071 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7820 -5.4934 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 -6.0865 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 -5.2746 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3407 -3.8896 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 1.0533 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 2.3217 0.3722 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 0.3673 0.5637 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 1.1331 -1.4061 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 0.5915 1.3706 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 16 1 0 3 2 1 0 3 5 1 0 4 3 2 0 5 6 1 0 6 11 2 0 7 8 2 0 7 6 1 0 8 9 1 0 9 10 2 0 11 10 1 0 12 2 1 0 12 13 1 0 12 14 1 0 15 12 1 0 M END
5,729
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Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1
RDKit 3D 29 31 0 0 0 0 0 0 0 0999 V2000 2.0330 -2.5134 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 -1.5574 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 -0.2263 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 0.6649 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1030 0.2417 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 -1.0900 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -1.9570 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1565 1.0804 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 2.4373 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 3.1409 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4541 3.0111 0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6524 4.3716 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8476 5.0200 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8284 4.2441 1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6140 2.8934 1.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4368 2.2590 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0532 6.3633 0.7121 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9560 7.1634 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2067 7.0417 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 0.2972 -0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3506 -0.1913 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 -1.1905 0.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9126 0.5904 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 1.4509 -1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.1424 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 1.9792 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 1.1108 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 0.4229 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5391 2.6306 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 8 1 0 6 5 2 0 7 6 1 0 8 9 1 0 9 11 1 0 10 9 2 0 11 16 1 0 12 11 2 0 12 13 1 0 13 14 2 0 14 15 1 0 16 15 2 0 17 13 1 0 17 19 1 0 18 17 1 0 20 3 1 0 20 21 1 0 21 22 2 0 23 21 1 0 23 28 1 0 24 23 2 0 25 24 1 0 25 26 2 0 26 27 1 0 27 28 2 0 29 26 1 0 M END
5,730
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CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
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5,731
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2.868104
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5.153836
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3,947
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
RDKit 3D 23 25 0 0 0 0 0 0 0 0999 V2000 0.4589 0.0777 -2.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 0.0200 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 1.1221 -2.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 1.0587 -2.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 -0.1123 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 -1.2254 -1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 -1.1555 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2464 -0.2169 -2.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 0.7807 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3847 0.1633 -1.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 0.6557 -1.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7306 -0.1734 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5357 -1.5477 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2876 -2.0377 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 -1.1775 -2.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8798 -1.4128 -2.3163 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1145 0.3567 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9208 2.1576 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4050 3.2863 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2398 3.0576 -2.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8947 4.5443 -1.9187 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9344 4.9097 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2900 5.6232 -2.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 2 0 3 4 2 0 3 2 1 0 4 5 1 0 5 8 1 0 5 6 2 0 7 6 1 0 8 9 2 0 9 18 1 0 10 9 1 0 10 11 1 0 12 11 2 0 12 17 1 0 13 12 1 0 14 15 1 0 14 13 2 0 15 10 1 0 16 8 1 0 16 15 2 0 19 21 1 0 19 18 1 0 20 19 2 0 21 22 1 0 23 21 1 0 M END
5,732
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Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
RDKit 3D 20 21 0 0 0 0 0 0 0 0999 V2000 2.5495 -2.9536 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5075 -1.8771 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1936 -0.5777 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3874 0.0889 1.1024 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4363 -0.7677 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -1.9782 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8570 -0.4212 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2298 -0.5900 2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9979 0.1406 3.2535 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6564 -1.6419 3.3047 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 1.3838 1.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8363 -0.0077 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8826 -0.7302 1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5830 1.4240 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 2.1007 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0344 3.3992 -0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9320 4.0261 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1394 3.3700 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 2.0666 1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 5.6674 -0.7477 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 0 2 3 2 0 3 12 1 0 3 4 1 0 4 11 1 0 5 4 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 2 0 8 10 1 0 12 13 2 0 14 12 1 0 14 19 1 0 15 14 2 0 16 15 1 0 16 17 2 0 17 18 1 0 18 19 2 0 20 17 1 0 M END
5,733
0.096661
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3,949
NS(=O)(=O)Cc1noc2ccccc12
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.3278 -0.4193 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 0.9873 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 1.6319 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 0.8045 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -0.5919 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -1.2264 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -0.9845 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 0.0543 0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 1.1981 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 -2.3424 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 -3.2907 1.6199 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 -2.5338 2.7787 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -3.7719 1.5148 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 -4.6414 1.4023 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 10 1 0 8 7 2 0 9 8 1 0 10 11 1 0 11 12 2 0 13 11 2 0 14 11 1 0 M END
5,734
-0.670438
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5.379691
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3,950
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
RDKit 3D 27 30 0 0 1 0 0 0 0 0999 V2000 -0.0599 0.4898 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0202 1.3269 -1.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 0.7433 -1.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6748 -0.3551 -2.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4156 0.1533 -4.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 0.7360 -4.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8189 1.8026 -3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 0.0203 -5.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 0.3853 -6.2453 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -0.5659 -4.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 -0.8329 -5.7851 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6171 -0.0161 -5.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7005 1.3109 -5.6252 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 1.7716 -5.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0440 0.9282 -5.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9433 -0.4071 -5.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7040 -0.8485 -5.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2503 -2.2724 -5.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9213 -3.2746 -5.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8718 -2.2072 -5.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 -3.3039 -5.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 -2.9737 -6.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9141 -3.9452 -6.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2287 -5.2932 -6.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 -5.6418 -5.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4278 -4.6362 -5.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -6.5230 -6.7676 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 2 1 0 8 10 1 0 8 5 1 0 9 8 2 0 11 20 1 0 11 12 1 0 11 10 1 1 12 17 1 0 13 12 2 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 2 0 18 17 1 0 18 19 2 0 20 18 1 0 21 26 1 0 21 20 1 0 22 21 2 0 23 24 2 0 23 22 1 0 24 25 1 0 25 26 2 0 27 24 1 0 M END
5,735
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1.644333
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3.29802
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CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
RDKit 3D 22 24 0 0 0 0 0 0 0 0999 V2000 1.9588 -1.5879 3.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1633 -0.8444 2.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -0.4797 1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 0.3141 2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 -0.0947 2.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2608 1.1027 2.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6277 1.0522 3.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 -0.1028 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7670 -0.3400 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1943 -1.5530 3.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5424 -1.8742 3.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5144 -0.9820 3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1204 0.2243 2.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7636 0.5403 2.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3247 2.0233 1.6093 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3709 2.9046 2.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 2.3920 3.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 3.1902 4.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8653 4.4548 4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0607 4.9671 4.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8080 4.1785 3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9062 5.4266 5.7041 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 1 1 0 3 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 17 1 0 8 9 1 0 8 7 2 0 9 10 2 0 10 11 1 0 12 11 2 0 13 12 1 0 14 13 2 0 14 9 1 0 15 14 1 0 15 16 1 0 16 21 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 22 1 0 20 19 1 0 21 20 2 0 M END
5,736
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RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 -1.4169 -0.1696 -0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 1.0876 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 1.3132 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 0.1864 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -1.0902 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 -1.2568 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 -2.8569 0.0240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 0.2681 0.6980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 2.7625 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2301 3.5787 -0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1354 3.1464 0.2462 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 8 1 0 6 7 1 0 6 5 1 0 9 3 1 0 9 11 1 0 10 9 2 0 M END
5,787
0.025886
-3.120278
0.974167
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-1.956499
5.534796
-36,463.158009
3,986
Cc1ccc(C(=O)O)c(O)c1
RDKit 3D 11 11 0 0 0 0 0 0 0 0999 V2000 0.9196 0.0512 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 0.1070 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 1.3314 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4870 1.3878 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2558 0.2155 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5666 -1.0070 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -1.0688 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7548 0.1481 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3395 -0.9100 -0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 1.3072 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1386 2.6018 -0.2355 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 1 0 5 4 2 0 6 7 2 0 7 2 1 0 8 5 1 0 9 8 2 0 10 8 1 0 11 4 1 0 M END
5,788
-6.070881
3.332976
0.561959
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-1.167368
5.485815
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3,990
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
RDKit 3D 12 12 0 0 1 0 0 0 0 0999 V2000 1.2663 -0.6251 2.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5141 -0.8357 1.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9875 -0.5009 1.2297 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6622 -0.9056 -0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3556 -2.3611 -0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1597 -2.5780 -0.4117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6811 -2.2252 0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 -3.9186 -0.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 -2.7459 -1.6798 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0752 -0.7650 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 0.8989 1.3851 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -0.9850 2.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 1 3 11 1 6 4 10 1 1 4 3 1 0 5 4 1 0 6 5 1 0 6 7 1 0 7 2 1 0 6 8 1 1 5 9 1 6 12 1 1 0 M END
5,793
-2.959114
1.639639
0.534178
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0.976889
8.051849
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3,992
CCOCCOCCO[C@@H](C)Oc1ccc2c(c1)OCO2
RDKit 3D 21 22 0 0 1 0 0 0 0 0999 V2000 11.1011 -9.9966 -3.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0887 -8.7321 -2.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8575 -7.6253 -3.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8367 -6.3880 -2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5881 -5.2955 -3.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5605 -4.0620 -2.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5654 -2.8976 -3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 -2.5047 -4.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8468 -3.3969 -5.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7832 -3.0050 -5.9554 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4807 -2.7053 -5.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1045 -1.8330 -6.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0404 -1.9757 -7.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7338 -2.7523 -8.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6931 -2.7999 -9.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8969 -2.1064 -9.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1992 -1.3304 -8.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2436 -1.2799 -7.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6499 -2.3234 -10.8835 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8752 -3.1957 -11.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6382 -3.4744 -11.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 2 1 0 5 6 1 0 5 4 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 11 1 1 10 9 1 0 12 10 1 0 13 18 2 0 13 12 1 0 14 13 1 0 15 16 1 0 15 14 2 0 16 17 2 0 17 18 1 0 19 16 1 0 20 21 1 0 20 19 1 0 21 15 1 0 M END
5,796
-0.194782
-0.152382
-0.295904
-5.455883
-0.016327
5.439556
-28,194.23553
3,993
c1ccc2[nH]cnc2c1
RDKit 3D 9 10 0 0 0 0 0 0 0 0999 V2000 2.1167 0.7200 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1054 -0.6899 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -1.4048 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 -0.6838 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 0.7324 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 1.4580 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 1.1060 0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3293 -0.0564 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6016 -1.1421 0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 2 1 1 0 3 2 2 0 3 4 1 0 4 9 1 0 4 5 2 0 5 6 1 0 5 7 1 0 8 7 1 0 9 8 2 0 M END
5,798
-0.71873
3.365716
0.044499
-6.068139
-0.340142
5.727997
-10,336.681504
3,996
O=c1[nH]cc(Br)c(=O)[nH]1
RDKit 3D 9 9 0 0 0 0 0 0 0 0999 V2000 -0.7411 1.1337 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 1.2552 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 0.0597 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6753 0.0372 -0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -1.1374 -0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6606 -1.3093 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -2.3887 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 -0.0979 0.0061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4442 2.9530 -0.0519 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 3 1 0 2 1 2 0 3 5 1 0 4 3 2 0 5 6 1 0 6 7 2 0 8 6 1 0 9 2 1 0 M END
5,802
-3.652564
1.383367
0.030163
-6.767471
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5.221865
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3,997
CC(C)NC[C@H](O)c1ccc(Cl)c(Cl)c1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 0.7406 -1.3882 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -0.8073 0.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 -0.3122 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -1.8528 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 -1.3886 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -2.6094 -0.5699 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7417 -2.1852 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1119 -1.8918 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4006 -1.4488 -2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3432 -1.3030 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9790 -1.6060 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6896 -2.0408 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9732 -0.7579 -1.7928 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -1.0972 -4.1617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 -3.3298 0.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 4 2 1 0 5 4 1 0 6 5 1 0 6 15 1 1 7 6 1 0 7 12 2 0 8 7 1 0 9 8 2 0 9 10 1 0 10 11 2 0 11 12 1 0 13 10 1 0 14 9 1 0 M END
5,806
-4.63946
0.822299
1.046369
-6.487194
-0.52518
5.962014
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3,998
CC(C)NC[C@@H](O)c1ccc(O)c(O)c1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 4.9278 2.5680 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 2.1300 2.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 3.1656 3.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4492 0.8222 2.8117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 0.1207 4.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2319 -1.3014 4.0152 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4786 -2.0517 5.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7122 -2.6827 5.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9555 -3.3370 6.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 -3.3778 7.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7488 -2.7572 7.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 -2.1025 6.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -4.0252 8.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1305 -3.9892 7.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 -1.9444 2.8927 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 2 3 1 0 4 5 1 0 6 5 1 0 6 7 1 0 7 8 2 0 7 12 1 0 8 9 1 0 9 14 1 0 9 10 2 0 10 13 1 0 11 10 1 0 12 11 2 0 6 15 1 6 M END
5,808
1.693535
-1.010002
-1.024298
-5.646362
0.084355
5.730718
-19,314.806467
4,000
O=C(O)[C@@H]1C[C@@H](O)CN1
RDKit 3D 9 9 0 0 1 0 0 0 0 0999 V2000 -0.9018 -1.1836 0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3614 0.2753 0.3425 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3154 1.0544 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9670 0.3760 -0.1721 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -1.0690 -0.0832 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0747 -1.7821 -1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7057 -2.8945 -1.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -1.0568 -2.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 0.7142 1.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 9 1 1 3 4 1 0 3 2 1 0 4 5 1 0 5 1 1 0 5 6 1 6 7 6 2 0 8 6 1 0 M END
5,810
-1.917847
2.777404
3.394783
-6.800125
0.410892
7.211017
-12,962.523304
4,006
ClCCN(Cc1ccccc1)Cc1ccccc1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 3.2408 1.3075 3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0537 2.0229 2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 1.6300 1.5134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.5248 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 -0.1880 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 0.1984 3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5122 0.1288 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -1.2982 -0.6348 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -1.7380 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9685 -2.1343 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4891 -2.6099 -3.7342 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1709 -1.6411 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -3.1326 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4741 -3.7609 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7072 -5.1280 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -5.8859 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7771 -5.2691 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -3.9043 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 4 5 1 0 5 6 2 0 6 1 1 0 7 4 1 0 8 7 1 0 8 12 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 13 1 0 13 18 2 0 14 15 2 0 14 13 1 0 15 16 1 0 16 17 2 0 18 17 1 0 M END
5,820
1.21726
0.943614
1.933747
-6.144331
-0.302046
5.842284
-30,898.140227
4,009
COc1ccc(NC(C)=O)cc1
RDKit 3D 12 12 0 0 0 0 0 0 0 0999 V2000 3.5785 -2.0570 -4.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 -1.9203 -4.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 -2.2574 -4.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5225 -1.3904 -2.7918 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 -1.1276 -1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 -1.3856 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 -1.0975 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0147 -0.5509 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 -0.2924 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -0.5822 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 -0.3100 1.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3773 0.2427 2.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 1 0 3 2 2 0 4 5 1 0 5 10 2 0 6 5 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 11 1 0 10 9 1 0 11 12 1 0 M END
5,827
-3.719804
1.458541
2.122744
-5.387854
-0.027211
5.360643
-15,096.499332
4,014
COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]314
RDKit 3D 22 26 0 0 1 0 0 0 0 0999 V2000 3.4442 6.2323 3.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 7.2922 4.1787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 6.8877 5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5502 7.9670 5.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9880 9.3843 5.4294 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8609 9.7013 4.4082 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8112 8.5789 4.5587 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1813 8.6090 6.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 9.2476 7.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 9.6024 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 10.5030 7.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6748 10.9433 8.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 10.4851 9.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 9.6873 8.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4811 11.8061 9.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0154 12.2957 10.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 10.9576 6.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 10.4220 5.4437 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9168 11.5402 4.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4787 10.9236 3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 10.0235 3.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0948 12.3060 4.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 18 1 0 5 10 1 0 6 7 1 0 6 5 1 0 7 8 1 1 8 9 1 0 9 14 2 0 10 9 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 15 1 0 14 13 1 0 15 16 1 0 17 11 1 0 18 17 1 1 19 18 1 0 20 19 1 0 21 20 2 0 6 21 1 6 19 22 1 6 M END
5,836
-2.409701
-0.86143
1.479566
-5.322547
0.258508
5.581055
-26,637.619747
4,016
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.2820 -1.3709 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 -1.1187 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7927 0.3684 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5590 1.1871 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 0.8074 -2.0642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 2.4328 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 2.9737 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 4.0714 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 2.1364 0.8929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 0.8382 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2077 0.1581 1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.5422 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 1.5338 -2.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8998 1.7486 -3.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8590 0.5608 -4.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 0.0368 -2.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -0.4521 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 10 1 0 4 3 1 0 4 6 1 0 5 4 2 0 6 7 1 0 7 8 2 0 7 9 1 0 10 9 1 0 10 11 2 0 12 17 1 0 12 3 1 0 13 12 2 0 14 13 1 0 15 14 1 0 15 16 1 0 16 17 1 0 M END
5,838
1.08454
-0.36443
-1.027762
-6.677674
-1.336079
5.341595
-21,827.200276
4,017
C[C@@]12CCC(=O)[CH][C]1CC[C@@H]1[C@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 0.7415 0.2705 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 0.2935 -0.1435 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1948 0.8329 -1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9976 2.3724 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 3.2074 -0.8563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 3.9040 -1.2142 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4981 2.6135 0.4622 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0959 1.3816 0.4637 C 0 0 0 0 0 3 0 0 0 0 0 0 4.5973 1.2384 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -0.1906 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -1.1771 -0.3745 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8251 -1.1429 -0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4738 -1.8932 1.2361 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6036 -2.7712 1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3286 -3.5890 0.6975 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8390 -2.6535 -0.4536 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3796 -2.8231 -0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 -3.2977 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -4.2677 1.3154 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9116 -5.6367 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8362 -5.8862 -0.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3610 -6.7301 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8055 -7.8668 1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -4.6453 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 -5.6038 0.8951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -2.7064 0.9113 O 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 2 1 1 1 2 8 1 0 3 2 1 0 4 3 1 0 4 5 1 0 5 7 1 0 6 5 2 0 7 8 1 0 8 9 1 0 9 10 1 0 11 12 1 0 11 10 1 1 12 13 1 1 13 14 1 0 15 24 1 6 15 19 1 0 15 14 1 0 16 11 1 0 16 15 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 1 6 20 22 1 0 21 20 2 0 23 22 1 0 24 25 2 0 13 26 1 6 M RAD 2 7 2 8 2 M END
5,839
-1.246726
1.454608
1.392672
-6.038206
-1.491184
4.547022
-32,465.141687
4,018
C[Si]1(C)CCCC2(C1)C(=O)NC(=O)NC2=O
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.9126 -0.7758 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 -0.3138 -0.2434 Si 0 0 0 0 0 4 0 0 0 0 0 0 3.2222 -1.0672 1.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 -0.1581 2.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 1.2618 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 2.1776 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 1.5687 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3608 2.3700 1.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4887 1.5666 1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0415 3.4939 2.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 4.6098 2.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 5.5765 3.3686 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 4.5205 2.2121 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 3.4835 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7435 3.6071 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8392 -0.9096 -1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 7 1 0 2 3 1 0 3 4 1 0 5 4 1 0 6 14 1 0 6 8 1 0 6 5 1 0 7 6 1 0 8 10 1 0 9 8 2 0 10 11 1 0 11 12 2 0 13 11 1 0 14 13 1 0 15 14 2 0 16 2 1 0 M END
5,840
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C=CCC1(CC=C)C(=O)NC(=O)NC1=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.9889 1.6443 2.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 0.5758 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 0.6605 0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5323 -0.0812 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 -1.6002 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5220 -2.1390 1.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2563 -2.3810 -0.2006 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -1.9734 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 -2.7424 -1.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -0.6047 -1.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2806 0.3459 -0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 1.4697 -1.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4424 0.3083 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8004 1.7673 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5515 2.5219 2.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 4 5 1 0 4 13 1 0 5 6 2 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 10 11 1 0 11 4 1 0 12 11 2 0 13 14 1 0 14 15 2 0 M END
5,842
0.450736
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0.802872
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RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 -2.9437 0.1980 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 1.2513 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6620 0.6328 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -0.1653 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -1.1566 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -0.5176 -0.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 0.8078 -0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 1.5662 -1.5507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9789 0.8155 -1.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 0.0436 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1374 0.1326 -0.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -0.8402 0.4335 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -1.0252 0.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -1.8484 1.6744 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 13 1 0 4 3 1 0 5 4 1 0 6 5 1 0 6 1 1 0 7 4 1 0 8 7 2 0 9 7 1 0 9 10 1 0 10 12 1 0 11 10 2 0 12 13 1 0 13 14 2 0 M END
5,843
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0.082042
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C1CN1[PH]1(N2CC2)[N][PH](N2CC2)(N2CC2)[N][PH](N2CC2)(N2CC2)[N]1
RDKit 3D 24 30 0 0 0 0 0 0 0 0999 V2000 2.0989 1.3413 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 0.4630 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5266 -0.0371 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.2473 1.2607 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9086 -2.5986 0.5865 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6427 -3.3850 1.2046 P 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 -2.9357 2.6526 N 0 0 0 0 0 2 0 0 0 0 0 0 0.6505 -1.5998 3.3753 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -0.6818 2.5574 N 0 0 0 0 0 2 0 0 0 0 0 0 -0.6482 -0.5793 3.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -0.2150 2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -1.1250 3.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -2.0566 4.8466 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -1.1054 5.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 -2.2355 6.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 -3.2357 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7906 -4.0851 -1.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -4.2148 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9611 -5.0622 1.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 -5.6299 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1207 -5.5208 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0921 -1.5123 1.6647 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 -1.5252 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -0.4391 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 1 1 0 3 4 1 0 4 22 1 0 4 9 1 0 5 6 1 0 5 4 1 0 6 19 1 0 6 7 1 0 7 8 1 0 8 10 1 0 8 13 1 0 9 8 1 0 10 12 1 0 11 10 1 0 11 12 1 0 13 14 1 0 13 15 1 0 14 15 1 0 16 6 1 0 17 18 1 0 17 16 1 0 18 16 1 0 19 21 1 0 20 19 1 0 20 21 1 0 22 24 1 0 23 22 1 0 23 24 1 0 M RAD 3 5 2 7 2 9 2 M END
5,845
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0.344966
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4,022
C[C@@H]1CC[Si](C)(C)CC12C(=O)NC(=O)NC2=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0357 -0.1168 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -0.1552 0.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8274 0.6007 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 0.8800 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3686 -0.6968 -1.6201 Si 0 0 0 0 0 4 0 0 0 0 0 0 4.6480 -1.7075 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -1.6316 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -2.5236 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -2.2997 -2.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7336 -3.6543 -0.4588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6098 -4.1030 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 -5.1187 1.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -3.2799 1.7816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -2.0872 1.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -1.4556 2.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3240 -1.6065 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1692 -0.2949 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 5 17 1 0 5 6 1 0 6 7 1 0 7 14 1 0 8 10 1 0 8 7 1 0 9 8 2 0 10 11 1 0 11 12 2 0 11 13 1 0 14 13 1 0 14 15 2 0 16 5 1 0 M END
5,846
0.579797
0.758651
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O=C(O)[C@H](O)[C@@H](O)C(=O)O
RDKit 3D 10 9 0 0 1 0 0 0 0 0999 V2000 1.1259 -0.3840 -0.1213 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4672 -0.8746 1.1666 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0383 -0.1010 2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 1.0485 2.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0907 -0.8246 3.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 -2.2750 1.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 -0.9611 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 -0.9047 -1.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -1.4940 -2.2765 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.7904 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 1 1 2 3 1 0 3 5 1 0 4 3 2 0 7 1 1 0 8 7 2 0 9 7 1 0 1 10 1 1 M END
5,851
3.293761
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0.555384
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7.148431
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4,029
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@H]4[C@@H]3CC[C@]21C
RDKit 3D 21 24 0 0 1 0 0 0 0 0999 V2000 0.7518 0.9022 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 0.2289 0.4843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9959 -1.0496 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 -2.2063 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -2.5706 -0.6787 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2814 -1.3526 -1.6242 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8196 -0.1087 -0.8716 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3398 -0.1966 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 0.5491 0.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 1.2020 1.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1174 2.5521 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0834 3.6648 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0702 1.3011 2.5606 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -1.0267 -2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0978 -2.0938 -2.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -3.4940 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 -4.4721 -3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -5.8500 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1771 -5.7896 -3.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6814 -4.6069 -2.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -3.8155 -1.4204 C 0 0 1 0 0 0 0 0 0 0 0 0 2 1 1 6 2 10 1 0 2 3 1 0 4 3 1 0 5 4 1 1 6 7 1 0 6 5 1 0 7 8 1 1 7 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 13 1 1 12 11 3 0 14 15 1 0 6 14 1 1 15 16 1 0 16 21 1 0 17 18 1 0 17 16 2 0 18 19 1 0 19 20 1 0 21 20 1 6 21 5 1 0 M END
5,857
-0.597389
0.391759
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0.745592
6.767471
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4,030
CC[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@H]4[C@@H]3CC[C@]21C
RDKit 3D 22 25 0 0 1 0 0 0 0 0999 V2000 5.0688 0.0725 -3.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -0.3363 -2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -1.7623 -2.0379 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1579 -1.8661 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -2.7486 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8054 -2.8554 -3.3933 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3301 -2.9343 -3.1053 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0652 -2.7907 -4.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -3.8202 -5.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -3.7467 -5.7443 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2159 -3.8318 -4.4305 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9999 -5.3035 -4.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0382 -5.9369 -5.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3068 -5.5245 -6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 -5.8522 -7.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3231 -5.6638 -8.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -5.9583 -9.7599 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -5.1455 -9.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -4.1838 -8.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.8106 -6.8142 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7661 -4.2483 -2.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 -1.9898 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 0 3 4 1 0 3 22 1 1 5 4 1 0 6 7 1 0 6 5 1 1 7 21 1 1 7 3 1 0 8 7 1 0 9 8 1 0 10 9 1 1 10 11 1 0 11 12 1 1 11 6 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 16 1 0 18 19 1 0 20 19 1 6 20 14 1 0 20 10 1 0 M END
5,858
2.943997
1.43244
2.209846
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5.058596
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4,031
CO[PH]([S])(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1
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5,859
3.501073
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2.860152
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5.638199
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4,033
C[C@@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO
RDKit 3D 26 29 0 0 1 0 0 0 0 0999 V2000 0.9873 0.5150 0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 0.2340 -0.2536 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9454 0.1382 -1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 0.3592 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7372 1.7365 -2.5229 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2737 1.8493 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 1.4642 0.0173 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0061 1.2577 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 0.0558 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 -1.0479 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9861 -1.1318 0.2283 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3892 -1.7503 1.5159 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3738 -2.6335 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -3.4447 1.4498 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1586 -2.4686 0.5039 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6332 -2.4470 1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6066 -3.0488 2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4663 -4.0860 2.4195 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9327 -5.4624 1.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 -6.4657 2.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8513 -5.6583 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9647 -7.0131 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9830 -4.2776 3.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5769 -4.5269 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 -2.4885 1.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7873 2.7943 -2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 11 1 0 2 1 1 1 3 2 1 0 4 5 1 0 4 3 1 0 5 6 1 0 7 6 1 6 7 8 1 0 9 8 1 0 10 15 1 0 10 9 1 1 11 10 1 0 11 12 1 1 12 13 1 0 14 24 1 6 14 13 1 0 14 18 1 0 15 16 1 1 15 14 1 0 16 17 1 0 18 19 1 0 18 17 1 0 18 23 1 1 19 20 2 0 21 19 1 0 22 21 1 0 12 25 1 6 5 26 1 1 M END
5,864
0.169457
1.407918
-0.511627
-6.854548
-1.118388
5.73616
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4,034
C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
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5,865
1.05612
2.735503
1.865571
-6.424608
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4.772877
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C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO
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C[C@@]12C=CC(=O)C=C1[C@@H](F)C[C@@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
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