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
3,899,325
CCCC/N=C(O)\C(C#N)=C/c1csnn1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5699 2.4415 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 1.8567 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 1.7686 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 1.1837 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 2.8887 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0837 0.7862 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 4.1705 -4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3567 1.7286 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 4.0187 -3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 1.3184 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6536 0.0040 -1.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 1.0581 -2.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2607 5.1693 -3.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 6.1563 -4.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.1944 -4.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3256 5.7353 -5.1998 S 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 8 2 0 6 11 3 0 7 9 2 0 8 6 1 0 9 13 1 0 9 5 1 0 10 8 1 0 10 12 2 0 12 4 1 0 14 13 2 0 15 10 1 0 16 7 1 0 16 14 1 0 M END
75,267,226
-3.920037
0.866405
-1.627068
-7.129383
-2.712975
4.416408
-29,405.303317
3,899,326
Cc1ccc(C(=O)/C=C/c2csnn2)o1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.6824 -0.7849 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -1.6515 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 3.8861 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.7966 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -0.9727 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 6.3496 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -0.7178 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 5.2174 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4912 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 0.3375 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 5.4730 -1.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 6.6635 -1.7912 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 1.3556 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.4952 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 7.6845 -0.8598 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 5 1 0 4 3 2 0 4 9 1 0 7 14 1 0 7 2 2 0 8 6 2 0 8 3 1 0 9 13 2 0 10 5 2 0 10 9 1 0 11 8 1 0 12 11 2 0 12 15 1 0 14 10 1 0 15 6 1 0 M END
75,267,238
-0.498928
-0.951857
-0.28346
-6.272224
-2.255824
4.0164
-28,407.408764
3,899,327
O/C(COc1ccccc1)=N/C[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.1727 -5.0936 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -5.6058 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -3.7309 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -4.7663 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.8725 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 3.4831 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 4.8366 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 1.5612 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -1.2470 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 2.6715 -1.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3616 -3.3982 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -0.6697 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 0.5413 -0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 4.9936 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 3.6662 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -1.5760 -1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -2.6455 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 11 1 0 5 3 1 0 6 10 1 0 6 7 1 0 10 15 1 0 10 8 1 1 11 5 2 0 12 13 2 0 12 9 1 0 13 8 1 0 14 15 1 0 14 7 1 0 16 12 1 0 17 11 1 0 17 9 1 0 M END
75,267,253
-2.032813
-2.497871
0.579162
-6.062697
-0.400007
5.662689
-21,283.069851
3,899,328
c1ccc2c(c1)NC([N]C[C@@H]1CCNN1)=[SH]2
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.8751 4.0976 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 3.2715 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 3.7331 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 2.0570 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -2.7238 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -3.3249 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -1.0634 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 -1.2626 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5254 2.5212 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 1.6893 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.7763 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 0.2096 -0.7489 N 0 0 0 0 0 2 0 0 0 0 0 0 -8.1898 -2.2409 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 1.9878 -1.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4821 -1.0003 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 0.2165 -0.6986 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 2 1 0 2 4 2 0 3 9 1 0 4 10 1 0 6 5 1 0 8 7 1 6 8 5 1 0 9 14 1 0 9 10 2 0 10 16 1 0 11 12 1 0 11 16 2 0 12 7 1 0 13 15 1 0 13 6 1 0 14 11 1 0 15 8 1 0 M RAD 1 12 2 M END
75,267,270
2.036269
0.963054
-0.00013
-5.423229
-0.356469
5.06676
-28,429.229117
3,899,329
O/C(CCc1ccccc1)=N/C[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.5678 -2.9778 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -1.6833 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -3.9309 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -1.3464 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -3.5890 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -1.9081 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.3483 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.8094 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 4.4571 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 1.4346 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -2.2927 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 2.3637 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3063 -0.9481 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 0.2009 -1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 3.8248 -1.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 2.4815 -1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -2.0078 -1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 11 1 0 6 7 1 0 9 8 1 0 12 10 1 6 11 4 2 0 11 5 1 0 12 8 1 0 13 7 1 0 14 13 2 0 14 10 1 0 15 9 1 0 15 16 1 0 16 12 1 0 17 13 1 0 M END
75,267,286
-4.30229
-1.474005
2.420479
-5.396018
-0.299325
5.096692
-20,306.271335
3,899,330
O=C1C=C[C@@H](/C(O)=N\Cc2cc[nH]n2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.4889 -0.0503 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 0.7546 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -4.5772 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -5.3150 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -2.1873 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -3.3829 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.5498 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7105 2.2018 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -0.2726 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -1.4308 1.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -4.5628 -1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -3.3804 -0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 1.9483 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 2.6881 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 3.0398 -2.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 0.3549 1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 8 1 0 2 1 2 0 4 3 2 0 5 10 1 0 6 3 1 0 6 5 1 0 7 13 1 0 7 9 1 1 8 14 1 0 9 10 2 0 9 16 1 0 11 12 1 0 11 4 1 0 12 6 2 0 14 13 2 0 15 8 2 0 M END
75,267,294
-1.202208
-5.532504
-1.592206
-6.566107
-2.993252
3.572855
-21,019.477401
3,899,333
C[C]1C=C([N]C(=O)[C@H]2C=CC=NC2=O)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.7425 -2.4752 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 5.6518 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 4.6226 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 5.7327 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -0.3201 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -1.2577 0.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2733 3.5818 -1.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7771 0.6091 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 3.9816 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 2.2367 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 4.9729 -3.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 1.7468 -0.3134 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9757 -0.9469 1.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 0.0927 1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 3.4615 -4.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 1.7532 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 8 2 0 5 6 1 0 6 1 1 0 6 13 1 0 7 10 1 1 7 3 1 0 8 14 1 0 9 7 1 0 10 12 1 0 11 9 1 0 11 4 2 0 12 8 1 0 14 13 1 0 15 9 2 0 16 10 2 0 M RAD 2 6 2 12 2 M END
75,267,366
0.061392
-4.798556
9.956212
-6.103514
-1.817721
4.285793
-20,584.619792
3,899,334
CCC(=O)/N=C(\C)c1ccc2nc(O)[nH]c2c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4763 -1.0197 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 -0.3464 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.3002 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -0.7093 -4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 -0.8766 -5.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.8230 -4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -0.4910 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.6789 -3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -1.0172 -6.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -0.9865 -5.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -0.2161 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -1.2656 -8.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -0.4826 -1.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -1.1952 -7.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -1.1512 -7.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 0.8275 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.4350 -9.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 8 2 0 5 4 1 0 6 8 1 0 7 13 2 0 7 2 1 0 8 7 1 0 9 10 1 0 9 5 2 0 10 6 2 0 11 3 1 0 11 16 2 0 12 14 2 0 12 15 1 0 13 11 1 0 14 9 1 0 15 10 1 0 17 12 1 0 M END
75,267,375
0.431882
-2.445984
-3.000395
-5.97562
-1.466694
4.508927
-21,220.164045
3,899,336
CCOC(=O)C/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 7.3919 0.0646 -4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -0.4340 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -4.1462 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -5.4790 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -4.0318 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 -0.2342 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -3.2477 -0.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2911 -6.1285 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 0.2467 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -2.3129 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -5.3020 1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -1.0515 -0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -7.3359 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 1.3833 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.9699 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -0.7715 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 16 1 0 3 4 2 0 3 7 1 0 4 8 1 0 5 11 2 0 7 5 1 0 8 13 2 0 8 11 1 0 9 6 1 0 10 12 2 0 7 10 1 6 12 6 1 0 14 9 2 0 15 10 1 0 16 9 1 0 M END
75,267,433
2.81437
1.200197
-2.453259
-7.137546
-2.43814
4.699406
-21,732.035003
3,899,338
CCOC(=O)C/N=C(/O)[C@H]1C=CC=NC1=O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 9.0968 -3.1957 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7416 -3.4021 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 3.7530 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 2.7478 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 3.5932 3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -0.1282 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 1.5072 2.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9389 -1.2408 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7846 1.8740 3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.7232 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 2.7000 4.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 0.0543 1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -1.1840 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 1.4758 4.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 0.8150 3.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -2.2770 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 3 2 0 4 7 1 0 5 11 2 0 6 8 1 0 6 12 1 0 7 9 1 0 8 13 2 0 9 11 1 0 9 14 2 0 7 10 1 1 10 15 1 0 12 10 2 0 16 2 1 0 16 8 1 0 M END
75,267,436
3.555573
1.795741
-4.29918
-6.756587
-2.721139
4.035448
-21,732.199778
3,899,340
Cc1nn(C)cc1C(=O)/C=C/c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 4.2860 -1.0035 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -2.6210 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 6.7878 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 6.9244 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 5.5875 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 5.8679 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 4.5340 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 3.5819 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 2.3592 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -0.4253 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -0.9745 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 4.6534 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.0856 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 1.3993 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -2.0275 -0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.6717 -1.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 1.6946 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 3 4 2 0 4 6 1 0 5 7 2 0 5 3 1 0 7 12 1 0 9 14 1 0 9 8 2 0 10 13 2 0 11 1 1 0 12 8 1 0 12 6 2 0 13 11 1 0 13 14 1 0 14 17 2 0 15 11 2 0 16 10 1 0 16 15 1 0 M END
75,267,442
-3.583574
0.244746
-3.419088
-6.217801
-1.823163
4.394639
-19,772.567795
3,899,341
C/N=C(/O)Nc1ccc2c(c1)[N]C(=O)[N]2
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 4.8677 -2.8650 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.6078 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -2.5243 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -1.5342 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -2.1156 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -1.9209 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -1.4188 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -2.0240 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -1.0769 -3.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.2506 -2.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -2.3167 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -1.7271 -1.6750 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1601 -0.9144 -3.6567 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7957 -1.4527 -3.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 -0.7366 -3.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 7 1 0 4 5 2 0 5 11 1 0 5 2 1 0 6 3 1 0 7 6 2 0 8 10 2 0 8 11 1 0 9 12 1 0 10 1 1 0 12 6 1 0 13 9 1 0 13 7 1 0 14 8 1 0 15 9 2 0 M RAD 2 12 2 13 2 M END
75,267,444
7.583737
-2.842728
4.101485
-6.391954
-3.733402
2.658552
-19,515.224531
3,899,342
O=C(C/N=C(/O)C1CC1)/N=C1\C=NC=CC1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8362 0.1871 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.4475 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.5994 -7.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.5397 -7.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.7544 -5.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -2.2918 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -0.9757 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.5868 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 0.6617 -5.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -1.6115 -3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -1.9489 -2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.7331 -7.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -2.5502 -2.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.5571 -3.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 1.6101 -4.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -1.8502 -3.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -2.2308 -2.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 0 3 9 1 0 4 12 1 0 4 3 2 0 5 8 1 0 7 1 1 0 8 14 2 0 9 8 1 0 9 15 2 0 10 6 1 0 11 7 1 0 12 5 2 0 13 11 2 0 13 6 1 0 14 10 1 0 16 10 2 0 17 11 1 0 M END
75,267,451
-3.507628
1.17711
1.668368
-6.751145
-3.77694
2.974204
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3,899,344
CSC[C@@H]1CC(=O)N(C)C(=O)N1C
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.0079 0.4961 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 2.6028 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -2.0923 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.0854 -1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -0.8304 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -0.8614 -0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4209 0.1411 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 1.5129 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.3742 -0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.3623 -1.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 0.0670 -2.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.6149 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -2.5081 1.2263 S 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 4 6 1 0 5 13 1 0 6 5 1 1 7 10 1 0 7 4 1 0 8 12 2 0 8 9 1 0 9 6 1 0 9 1 1 0 10 8 1 0 11 7 2 0 13 3 1 0 M END
75,267,463
-0.831015
-1.219079
2.806691
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6.010995
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3,899,346
CCC1CCN(C(=O)[C@@H]2C=CC(=O)N=C2)CC1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.8251 1.6116 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 0.1051 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -4.8510 4.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -5.7801 4.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.0963 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -2.0141 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -0.5518 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 -2.6167 2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 -4.6534 2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -0.4790 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -4.2047 2.8750 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1448 -6.2327 4.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -2.6574 2.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 -5.5665 3.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -2.0145 2.7755 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -7.1509 4.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -2.0647 3.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 10 1 0 3 4 2 0 5 7 1 0 6 10 1 0 6 8 1 0 8 15 1 0 9 11 1 0 9 14 2 0 10 5 1 0 11 13 1 1 11 3 1 0 12 4 1 0 12 16 2 0 13 17 2 0 14 12 1 0 15 7 1 0 15 13 1 0 M END
75,267,559
-7.566424
3.829124
-2.971531
-6.634136
-1.850374
4.783761
-20,848.249111
3,899,347
CN(C)C(=O)CC/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 3.7527 -0.1079 -5.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -1.0774 -3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 -1.7683 -3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.8839 -4.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.3351 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -1.5864 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.4471 -4.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -1.5838 -3.4817 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5891 -1.8112 -5.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -0.7460 -3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -2.7657 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.7674 -2.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 -1.5553 -5.8973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.6599 -3.7613 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -1.9619 -6.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -0.3423 -3.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -3.9690 -3.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 4 3 2 0 5 6 1 0 7 8 1 0 8 3 1 0 8 11 1 6 9 4 1 0 10 5 1 0 11 12 2 0 12 6 1 0 13 9 1 0 13 7 2 0 14 10 1 0 14 2 1 0 15 9 2 0 16 10 2 0 17 11 1 0 M END
75,267,575
5.268387
1.876497
4.632098
-6.642299
-1.937451
4.704848
-22,261.248696
3,899,348
CCCCN1C(=O)[C@@H](C#N)[CH]N(C2CC2)C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 7.1433 2.2178 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 1.4173 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -0.0380 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -4.3626 -4.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -5.5579 -5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.8138 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -5.6564 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -4.8888 -2.8886 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5496 -4.5970 -1.5771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7079 -4.2238 -4.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -3.1895 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -2.5096 -3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -6.5210 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -2.2459 -1.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -3.9674 -3.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 -2.9246 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -1.7155 -4.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 2 1 0 4 10 1 0 5 4 1 0 5 10 1 0 7 13 3 0 8 9 1 0 9 11 1 0 9 7 1 1 10 15 1 0 11 16 2 0 12 14 1 0 14 6 1 0 14 11 1 0 15 12 1 0 15 8 1 0 17 12 2 0 M RAD 1 8 2 M END
75,267,588
-0.802462
-3.34361
-6.325745
-11.779809
-7.785177
3.994631
-21,260.585715
3,899,349
CC(C)CN1C(=O)[C@@H](C#N)[CH]N(C2CC2)C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0295 1.4425 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 2.2246 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 3.5095 -4.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 2.8362 -4.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.7349 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 1.2737 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 0.5513 -2.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1062 1.2148 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -0.6352 -2.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9094 2.9316 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -0.3568 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 2.0648 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -2.5656 -3.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 1.7488 -2.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 0.9894 -0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.2601 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 3.2193 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 10 1 0 4 3 1 0 4 10 1 0 9 5 1 6 7 14 1 0 7 9 1 0 8 6 1 0 8 1 1 0 9 11 1 0 10 14 1 0 11 15 1 0 11 16 2 0 12 17 2 0 12 15 1 0 13 5 3 0 14 12 1 0 15 6 1 0 M RAD 1 7 2 M END
75,267,590
5.737862
3.804743
-1.305422
-11.891375
-7.774293
4.117083
-21,260.576711
3,899,350
O/C(=N/CCc1ccccc1)NC1CNNC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4230 -5.5526 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -4.8217 2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -4.8757 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -3.4265 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -3.4801 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -1.2239 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -0.6856 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -4.7111 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -5.0608 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.7330 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -3.9322 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -1.8716 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 -0.9135 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -6.1359 -2.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -6.1924 -1.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -2.8423 -1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 -1.9710 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 3 2 0 5 10 1 0 6 10 1 0 7 6 1 0 8 14 1 0 8 11 1 0 9 15 1 0 10 4 2 0 11 9 1 0 11 16 1 0 12 13 2 0 13 7 1 0 14 15 1 0 16 12 1 0 17 12 1 0 M END
75,267,601
-0.368545
0.454595
-0.136689
-5.719833
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5.42595
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O=C(/C=C/c1csnn1)c1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5008 2.8056 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 1.4924 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 3.7280 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.1084 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 3.3436 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.0256 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 2.4713 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.4093 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 2.0280 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 2.8371 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 1.5323 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 4.1841 -1.6673 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 4.8028 -2.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.3586 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 3.7008 -2.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 3 2 0 5 9 1 0 6 7 2 0 7 11 1 0 8 10 2 0 9 4 2 0 10 6 1 0 11 9 1 0 11 14 2 0 12 10 1 0 13 12 2 0 15 13 1 0 15 8 1 0 M END
75,267,610
0.123475
-0.301609
-0.018922
-6.772914
-2.375554
4.39736
-27,397.784038
3,899,353
COC(=O)/C(C#N)=C\c1cccc2c1OCO2
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0147 -2.9472 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0803 -3.4680 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -3.0297 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8947 -3.0132 2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -1.5247 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -0.8322 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 -0.7430 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -2.0895 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.6202 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -2.1068 3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -1.6605 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -2.4270 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -0.1806 1.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -3.1758 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.2216 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8951 -1.4913 4.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -0.7549 3.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 2 4 2 0 3 2 1 0 3 8 2 0 4 10 1 0 5 8 1 0 6 13 3 0 8 11 1 0 9 6 1 0 9 5 2 0 10 16 1 0 11 10 2 0 11 17 1 0 12 9 1 0 14 12 2 0 15 12 1 0 16 7 1 0 17 7 1 0 M END
75,267,617
3.682341
-1.637006
0.242709
-6.100793
-2.487121
3.613672
-22,266.860463
3,899,355
Cc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)o1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.4081 -3.2912 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -0.9254 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.2245 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -3.1741 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3005 -1.1142 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -2.6111 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -0.8390 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -1.1820 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2926 -0.2997 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -0.9695 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -2.6531 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -1.5259 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6531 -2.0850 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 -1.4877 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 -0.3949 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0874 -0.8198 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 0.5869 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 -1.9175 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 13 1 0 4 11 2 0 4 6 1 0 5 9 1 0 6 14 2 0 8 7 2 0 8 15 1 0 11 12 1 0 12 10 2 0 12 2 1 0 13 18 1 0 13 5 2 0 14 10 1 0 14 7 1 0 15 17 2 0 16 15 1 0 16 9 2 0 18 16 1 0 M END
75,267,672
-0.298902
-2.900466
-2.134417
-5.921197
-1.883028
4.03817
-20,946.71247
3,899,357
C/N=C(/O)[C@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.8725 -0.9750 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 2.2216 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -1.9560 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.9625 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 0.5419 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.1921 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6287 -0.6645 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4622 -0.7046 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 1.4302 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -0.5390 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 2.2851 -0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 0.5454 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.1812 0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 -0.7160 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 1.5380 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -0.8216 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 2 11 1 0 3 4 2 0 4 8 1 0 5 12 2 0 6 9 1 0 6 13 1 0 7 5 1 0 7 3 1 0 7 10 1 1 8 14 2 0 9 15 1 0 10 16 1 0 11 9 2 0 12 8 1 0 13 10 2 0 M END
75,267,731
0.45731
-5.269286
-2.670255
-6.459983
-2.732023
3.72796
-21,190.627477
3,899,358
O=C1C=C[C@@H](C(=O)N2C[C@@H]3CC[C@H]2C3)C=N1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -1.8169 -0.6475 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 0.2035 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.8921 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.5549 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 0.2453 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.1116 -3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -0.9413 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.0226 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2510 0.4040 -2.4686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2400 1.1784 0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7119 1.1227 -3.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 1.2090 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.4179 -4.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.5174 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 1.3426 -4.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 2.4142 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 3 1 1 0 10 3 1 6 4 2 2 0 6 9 1 0 7 8 1 0 8 5 1 0 9 2 1 0 9 12 1 1 10 5 1 0 11 4 1 0 12 14 1 0 13 6 2 0 13 11 1 0 14 7 1 0 14 10 1 0 15 11 2 0 16 12 2 0 M END
75,267,737
-5.003746
-5.096652
5.816741
-6.609645
-1.817721
4.791925
-19,745.229011
3,899,359
COc1ccc(Cl)cc1/C=C/[C]([NH])O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.5934 -1.2178 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 2.8909 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 1.2691 -3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 0.4265 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 4.1777 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 3.1856 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 2.3597 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 2.6458 -3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.9566 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 4.6478 1.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1523 3.7148 -4.3699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 5.7300 1.9184 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0423 3.8342 1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.1961 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 5 2 0 3 8 2 0 3 4 1 0 4 9 2 0 6 7 2 0 7 2 1 0 8 6 1 0 9 7 1 0 9 14 1 0 10 5 1 0 10 13 1 0 10 12 1 0 11 8 1 0 M RAD 2 10 2 12 2 M END
75,267,739
1.39318
-5.253609
-2.787668
-6.1661
-1.899355
4.266745
-28,638.266128
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CC/N=C(/O)[C@@H]1C=C2C(=O)CCCC2=NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3777 -4.0614 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -3.0653 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 1.6801 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 1.8598 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0420 0.1939 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -0.7299 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 -0.0197 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -0.2257 0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5888 1.2454 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 -0.5561 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -0.8019 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.2956 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.0217 1.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 1.8528 0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -1.5644 3.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.0767 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 2.0168 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 0 3 5 1 0 4 9 1 0 4 3 1 0 5 10 1 0 6 7 2 0 7 10 1 0 8 11 1 1 8 6 1 0 9 7 1 0 10 15 2 0 11 16 1 0 12 17 2 0 12 8 1 0 13 11 2 0 14 12 1 0 14 9 2 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.1447 2.7385 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.4732 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.9818 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.4575 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -1.6273 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -2.0471 -3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -2.2190 -1.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0756 1.9583 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 0.6851 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -1.1806 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 -3.3492 -3.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -3.2927 -2.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.2824 -1.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -1.1065 -2.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 3.4709 -1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 1.3601 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.3313 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 7 1 0 6 5 1 0 7 10 1 6 8 3 2 0 8 9 1 0 9 4 2 0 10 17 1 0 11 6 1 0 11 12 1 0 12 7 1 0 13 8 1 0 14 10 2 0 15 13 1 0 16 13 2 0 17 9 1 0 M CHG 2 13 1 15 -1 M END
75,267,744
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RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.0290 2.0316 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -2.3348 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 2.3966 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -3.1880 3.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8162 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -0.7210 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 0.8898 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7751 -1.6746 3.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.7127 3.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -2.0606 4.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -0.2542 2.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -0.2452 4.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.6096 5.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 1.5825 -1.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 1.0782 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -3.2389 4.8712 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 4 2 0 2 8 1 0 3 1 1 0 4 16 1 0 5 11 1 0 6 13 2 0 7 5 1 1 8 10 2 0 9 8 1 0 9 12 2 0 10 16 1 0 10 13 1 0 11 9 1 0 12 6 1 0 14 3 1 0 14 15 1 0 15 7 1 0 M END
75,267,754
1.632498
1.166069
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C[C@H](/N=C(/O)[C@H]1C=CC=NC1=O)[C@@H]1CCCO1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.6625 -0.6657 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 3.7340 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -1.2281 -3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 3.0067 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -1.4437 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 3.4373 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -0.1016 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 0.1071 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1747 1.9126 0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9372 -0.0144 -1.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6096 1.5399 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 2.2654 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 2.4545 2.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.5085 0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 0.4735 2.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 3.5501 0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 0.6456 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 7 1 0 3 5 1 0 4 9 1 0 4 2 2 0 10 5 1 1 6 13 2 0 7 17 1 0 8 14 1 0 8 1 1 6 9 11 1 0 10 8 1 0 11 15 2 0 11 13 1 0 9 12 1 1 12 16 1 0 14 12 2 0 17 10 1 0 M END
75,267,759
2.860011
1.016093
-4.586586
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3,899,365
CC(C)[C@@H]1C[C@@H](/C(O)=N\c2nc[nH]n2)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.8701 0.2619 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.4183 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -1.2159 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.3662 4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 0.0664 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.8977 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5299 -2.7386 1.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6160 -3.1540 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -2.0919 4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -2.1333 3.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.8826 5.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -2.8090 3.6159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -2.2213 -0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -3.2594 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3441 5.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -3.9859 2.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 7 1 0 4 11 1 0 5 2 1 0 6 5 1 6 6 3 1 0 7 8 1 1 8 12 2 0 9 15 2 0 10 9 1 0 10 4 2 0 12 9 1 0 13 6 1 0 13 14 1 0 14 7 1 0 15 11 1 0 16 8 1 0 M END
75,267,764
3.888254
2.840919
-1.626522
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5.741602
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3,899,366
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.0540 -2.9400 1.7270 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7800 -1.9186 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -4.4808 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 -1.3591 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -3.3615 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3782 -2.4472 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 -3.9853 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7597 -3.2795 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -3.6984 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.1117 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 -2.6359 -0.7618 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3181 -3.1657 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -4.1337 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -4.7399 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -3.2898 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -2.4225 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 6 2 0 4 10 1 0 5 3 1 0 6 8 1 0 7 12 1 1 7 5 1 0 7 3 1 0 8 13 2 0 8 1 1 0 5 9 1 6 10 2 2 0 11 9 1 0 11 6 1 0 12 16 1 0 14 9 2 0 15 12 2 0 M CHG 2 12 1 16 -1 M RAD 2 1 2 11 2 M END
75,267,769
4.4446
0.657504
2.158551
-7.377006
-4.255861
3.121146
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3,899,368
O=C1C=C[C@@H](/C(O)=N\Cc2cc[nH]n2)C=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.3869 -0.1110 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 0.9669 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -4.7504 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -5.4522 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.4210 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -2.1860 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 0.0134 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0017 -3.4025 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 2.3155 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.4173 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 2.4559 -0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -1.3340 1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -4.5345 -0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -3.2778 -0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 3.2981 -2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 0.3229 1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 9 1 0 2 1 2 0 4 3 2 0 6 12 1 0 7 5 1 0 7 10 1 1 8 3 1 0 8 6 1 0 9 11 1 0 10 16 1 0 10 12 2 0 11 5 2 0 13 14 1 0 13 4 1 0 14 8 2 0 15 9 2 0 M END
75,267,783
-1.229671
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-6.726654
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4.615051
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3,899,370
O=C1N=CC=C[C@@H]1C(=O)N1CCSCC1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.2481 -1.0382 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -1.1960 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -0.5210 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.6309 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -3.0819 -2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.3042 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -3.0237 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -0.7459 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0409 0.1248 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -2.0087 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.0033 1.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -1.8716 -2.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 0.9041 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -3.0847 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.6183 -3.3662 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 4 6 1 0 4 12 1 0 5 7 1 0 5 12 1 0 8 2 1 0 8 9 1 0 9 11 1 0 8 10 1 1 10 14 2 0 11 3 2 0 12 10 1 0 13 9 2 0 15 6 1 0 15 7 1 0 M END
75,267,837
-3.877873
-0.578296
-0.835475
-6.062697
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3.548365
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Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=N2)[nH][nH]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.9677 -1.1493 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 4.5532 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 5.5412 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.4271 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -0.6230 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 3.2285 -1.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3287 0.4520 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 5.2811 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 2.3547 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 1.2614 -0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -1.2321 0.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 3.2906 -2.9937 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.6705 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 4.2080 -3.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 5.9306 -3.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 2.7209 -1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 2 2 0 4 7 1 0 4 5 2 0 5 11 1 0 6 9 1 6 6 2 1 0 7 13 1 0 8 3 1 0 9 10 1 0 10 7 2 0 12 6 1 0 13 11 1 0 14 12 2 0 14 8 1 0 15 8 2 0 16 9 2 0 M END
75,267,843
-2.566867
-8.143399
8.553216
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3.629999
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C[C@@H]1C[C@@H](/N=C(/O)Cc2cccc(F)c2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0248 -0.3221 -4.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 3.2037 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 2.8144 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 3.3574 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -0.1283 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 2.7227 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 2.1073 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -0.2779 -3.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0945 2.5702 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 3.1148 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 0.7224 -1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5319 0.6035 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8347 3.2670 -3.5084 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -0.0125 -0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.8567 -3.8604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.1001 -2.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4552 -0.1666 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 3 2 0 4 2 1 0 5 11 1 0 6 9 2 0 8 5 1 0 9 7 1 0 9 3 1 0 10 6 1 0 10 4 2 0 11 14 1 1 12 7 1 0 12 17 1 0 13 10 1 0 14 12 2 0 15 8 1 0 15 16 1 0 16 11 1 0 M END
75,267,848
0.012693
2.03014
2.505057
-6.220523
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5.575613
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3,899,373
Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=C2)[nH][nH]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 9.3908 -0.7064 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.0681 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 6.1443 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 0.9693 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 3.7529 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 -0.2441 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 3.7100 0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4821 0.8953 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 6.0461 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 2.9202 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 4.7762 2.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.6755 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5225 -1.1219 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 -0.3487 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 7.0156 2.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 3.4195 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 2 3 2 0 3 9 1 0 4 8 1 0 5 11 2 0 6 4 2 0 6 13 1 0 7 5 1 0 8 12 2 0 8 14 1 0 9 11 1 0 9 15 2 0 7 10 1 1 10 12 1 0 13 14 1 0 16 10 2 0 M END
75,267,857
4.80584
-10.605683
-4.240932
-6.163379
-1.591866
4.571513
-20,584.751565
3,899,375
CCCC1=NC(=O)[C@@H]2C(=[SH]C(C)=C2CC)[N]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 13.8181 -3.0384 -4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2594 -3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 4.0998 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7202 -2.2022 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 2.6874 -2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0989 -1.1757 -4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2218 3.0944 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4745 2.4829 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0411 -0.3420 -3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2805 1.5897 -2.9872 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8051 0.1744 -3.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6830 1.4719 -2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 -0.6090 -3.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5432 0.6011 -2.8447 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6601 -0.2028 -3.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 2.6055 -1.1436 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 5 1 0 5 8 1 0 6 9 1 0 6 4 1 0 7 3 1 0 8 7 2 0 9 14 1 0 10 12 1 0 10 8 1 1 11 15 2 0 11 10 1 0 12 16 2 0 13 9 2 0 13 11 1 0 14 12 1 0 16 7 1 0 M RAD 1 14 2 M END
75,267,888
0.757599
3.447642
0.752404
-6.149773
-2.285756
3.864017
-28,567.055923
3,899,376
O=C1N=C(CCCCCl)N=C2C=CC=C[C@H]12
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.6310 -2.3513 -5.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -2.3202 -3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.5097 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -0.4355 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -2.4317 -5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -2.2895 -2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -1.8518 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.8981 2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -2.5588 -4.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0683 -2.2933 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -1.9344 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -1.8615 -4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.9933 3.8591 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -2.0860 -1.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7616 -2.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -1.5170 -5.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 2 0 3 4 1 0 4 8 1 0 5 1 2 0 9 5 1 6 7 3 1 0 8 13 1 0 9 10 1 0 10 6 1 0 10 14 2 0 11 14 1 0 11 7 1 0 12 9 1 0 12 15 1 0 15 11 2 0 16 12 2 0 M END
75,267,908
5.348169
-2.220963
-1.490834
-6.568828
-2.936108
3.63272
-30,204.67591
3,899,377
OC1=N[C@H](c2nc[nH]n2)N[C@H]2C=CS[C@@H]12
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.3026 -0.2257 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -1.2363 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 1.8824 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -0.0686 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8945 -1.4136 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9176 1.6571 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.0763 -1.9496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6732 -1.2586 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 1.0000 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 3.0118 -0.6604 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.9632 -1.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -0.1785 -2.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 2.8855 -1.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -2.4220 -2.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -2.2481 -1.0277 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 4 1 0 6 9 1 0 7 6 1 1 7 11 1 0 8 5 1 0 9 3 2 0 10 3 1 0 4 11 1 6 12 8 2 0 12 7 1 0 13 6 2 0 13 10 1 0 14 8 1 0 5 15 1 6 15 2 1 0 M END
75,267,915
1.618904
2.260856
5.066219
-5.733439
-0.274835
5.458604
-28,772.5018
3,899,378
O=C1N=C(C2CCCCC2)N=C2[CH]C=[SH][C@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -3.0814 -6.3518 11.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -6.6072 9.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -5.0785 11.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -6.7052 8.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -5.1172 10.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -1.6043 7.9956 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3022 -0.6728 7.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 -5.4736 8.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -2.4477 7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -1.9542 6.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7230 -4.3192 7.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -3.1414 5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -3.5475 8.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -4.2013 6.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -3.1119 4.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.6753 5.7712 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 8 1 0 4 2 1 0 5 3 1 0 7 6 1 0 8 5 1 0 9 6 1 0 9 13 2 0 10 9 1 0 11 13 1 0 11 8 1 0 12 10 1 0 12 14 1 0 14 11 2 0 15 12 2 0 10 16 1 6 16 7 2 0 M RAD 1 6 2 M END
75,267,918
-2.26645
2.538551
3.375071
-6.557944
-2.786446
3.771498
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3,899,379
Cc1ccc(C2=NC(=O)[C@H]3S[CH]C=C3[N]2)o1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 7.2205 11.3644 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7720 11.5080 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2544 10.4971 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 4.5633 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 3.4705 -0.6269 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9957 10.8765 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 5.7925 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 9.3058 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 5.5677 -1.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8847 7.9534 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7801 6.5215 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2435 6.9724 0.0135 N 0 0 0 0 0 2 0 0 0 0 0 0 9.6661 7.7819 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6385 6.1990 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 9.5413 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9005 3.7648 -2.1837 S 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 8 2 0 3 2 1 0 5 4 1 0 6 1 1 0 7 12 1 0 7 4 2 0 8 15 1 0 9 7 1 0 10 8 1 0 10 12 1 0 11 9 1 0 11 13 1 0 13 10 2 0 14 11 2 0 15 6 1 0 9 16 1 1 16 5 1 0 M RAD 2 5 2 12 2 M END
75,267,927
-3.944689
0.597963
3.339864
-6.149773
-2.72386
3.425913
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3,899,380
O=C1N=C(c2ccco2)[N]C2=C[CH]S[C@H]12
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 12.5074 -1.3779 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6934 -2.2338 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.5360 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -0.7221 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -3.2441 -0.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8850 -2.5941 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 -2.0408 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -3.2400 -1.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1508 -2.6272 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 -4.0874 -2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 -2.2129 -0.0595 N 0 0 0 0 0 2 0 0 0 0 0 0 9.2372 -3.5431 -1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 -5.0904 -2.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3745 -1.1090 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 -4.0392 -2.1048 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 7 2 0 2 1 1 0 5 3 1 0 6 11 1 0 6 3 2 0 7 14 1 0 8 6 1 0 9 7 1 0 9 11 1 0 10 8 1 0 10 12 1 0 12 9 2 0 13 10 2 0 14 4 1 0 8 15 1 1 15 5 1 0 M RAD 2 5 2 11 2 M END
75,267,928
-1.092402
3.691855
2.221621
-6.40556
-2.819099
3.586461
-28,374.970563
3,899,383
O=C1C=C[C@@H](/C(O)=N\C[C@@H]2CCCOC2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.6909 0.3819 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -0.8004 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.1530 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -2.7501 3.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.5781 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -2.2031 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -4.2832 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.2106 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -1.0899 -0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6493 -2.8565 1.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9920 -4.1386 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.1135 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -4.8677 2.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -1.8518 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -4.6652 3.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.7454 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.2320 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 9 1 0 3 4 2 0 5 17 1 0 7 10 1 0 7 13 2 0 9 6 1 6 9 8 1 0 10 3 1 0 11 4 1 0 11 15 2 0 10 12 1 6 13 11 1 0 14 6 1 0 14 12 2 0 16 12 1 0 17 8 1 0 M END
75,267,963
-2.601427
1.531685
0.459783
-6.623251
-2.429977
4.193274
-21,824.066501
3,899,384
C[C@@H]1C[C@@H](/C(O)=N\c2ccccc2)NN1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.4068 -0.9881 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 5.9145 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 5.2252 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 5.2596 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 3.9006 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 3.9289 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 0.6779 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.8124 -0.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6788 3.2250 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 0.9347 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2349 0.9173 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 1.9137 0.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -1.3156 -0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.1742 -1.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -0.2975 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 2 0 3 2 1 0 3 5 2 0 4 6 1 0 5 9 1 0 8 7 1 0 9 6 2 0 9 12 1 0 10 7 1 0 10 11 1 1 11 12 2 0 11 15 1 0 13 8 1 0 14 13 1 0 14 10 1 0 M END
75,267,965
-3.537449
-2.234775
-2.776833
-5.499421
0.038096
5.537517
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3,899,385
C[C@@H]1C[C@@H](/C(O)=N\CCc2ccccc2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.0076 2.3742 -4.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -6.8838 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -6.1583 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -6.2618 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -4.8206 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1164 -4.9245 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -2.7207 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -1.7927 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 0.7655 -3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2426 -3.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3846 -4.1817 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 0.5249 -1.7092 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4044 0.5552 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.4202 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 2.7677 -2.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 1.6273 -1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.7980 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 2 4 2 0 3 5 2 0 3 2 1 0 4 6 1 0 5 11 1 0 7 8 1 0 8 14 1 0 9 12 1 0 10 9 1 0 10 15 1 0 11 7 1 0 11 6 2 0 12 16 1 0 12 13 1 1 13 17 1 0 13 14 2 0 15 16 1 0 M END
75,267,969
-3.087295
1.468757
-3.119272
-5.828679
0.168711
5.997389
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3,899,388
C[C@@H]1C[C@@H](/C(O)=N\c2ncccc2O)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5309 0.6404 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 4.6002 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.4276 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 4.4885 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.1354 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.0696 -0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7127 1.3632 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7524 2.2018 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 2.1828 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.6266 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 3.3137 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.9451 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -0.3479 -1.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.8533 -1.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 1.0069 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -0.6091 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 4 2 0 3 8 2 0 3 2 1 0 4 11 1 0 6 5 1 0 7 5 1 0 7 10 1 1 8 9 1 0 9 12 1 0 9 11 2 0 10 12 2 0 10 16 1 0 13 6 1 0 14 13 1 0 14 7 1 0 15 8 1 0 M END
75,267,978
-0.046932
0.9494
-0.889309
-5.692622
-0.702054
4.990568
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3,899,389
O=C1C=C[C@@H](/C(O)=N\C[C@H]2COCCO2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.3585 1.5037 3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 2.3802 4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -4.8915 4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -5.0049 3.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -0.2607 4.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.5356 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -3.7811 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0589 3.5533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8788 -3.8463 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6879 1.9599 5.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.3707 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 0.5692 5.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -1.4462 1.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 2.7715 6.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 0.5386 2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -3.7208 4.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -4.9551 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 2 0 2 10 1 0 4 3 1 0 5 12 2 0 9 6 1 1 7 16 1 0 8 5 1 0 9 17 1 0 9 7 1 0 10 12 1 0 10 14 2 0 8 11 1 6 13 6 1 0 13 11 2 0 15 11 1 0 16 3 1 0 17 4 1 0 M END
75,267,994
-3.493113
-1.581243
-2.059996
-6.672232
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Cc1cccc(C2=NC(=O)[C@H]3C=CC=CC3=N2)n1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 5.1660 2.1983 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 -6.1447 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7645 -5.0124 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.0510 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 1.1661 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -6.0266 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 -3.8164 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -1.1840 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.0158 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -4.7141 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0449 -3.6352 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -1.2459 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -2.5501 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -4.7786 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -0.1704 -0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 -2.5583 -1.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -3.5705 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -5.8123 0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 6 2 0 3 7 2 0 3 2 1 0 5 4 2 0 10 6 1 6 7 11 1 0 8 4 1 0 9 5 1 0 10 14 1 0 11 10 1 0 12 8 2 0 13 12 1 0 13 17 2 0 14 18 2 0 15 9 2 0 15 12 1 0 16 11 2 0 16 13 1 0 17 14 1 0 M END
75,268,019
2.592116
1.541264
-0.79128
-6.364743
-2.870801
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3,899,393
OC1=N[C@H](c2cnccn2)N[C@H]2C=CS[C@@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.8283 -0.1454 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 2.9977 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 2.7748 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.3788 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 1.7889 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.0185 0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0716 1.5660 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -1.4365 0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8147 0.7091 -1.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6730 -1.6061 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 2.5046 -2.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 2.0592 0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 1.0126 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.6791 -1.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -2.8741 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -2.6286 0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 2 0 4 1 2 0 4 16 1 0 5 11 2 0 5 7 1 0 6 8 1 0 7 12 2 0 9 7 1 1 9 13 1 0 10 8 1 0 11 2 1 0 12 3 1 0 6 13 1 6 14 9 1 0 14 10 2 0 15 10 1 0 8 16 1 6 M END
75,268,020
-2.025351
0.687973
2.040949
-5.885823
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4.500763
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CCOC(=O)C/N=C(/O)[C@H]1C=CC=NC1=S
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 7.2526 3.6945 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 2.6297 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 0.0170 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 0.1918 4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -1.3174 5.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -0.5221 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.9902 3.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2954 0.9130 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -0.9392 2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 -2.3187 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 -2.4116 5.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -0.7490 1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 1.5902 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -1.1119 3.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 1.3060 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 -3.6167 3.2333 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 0 3 5 1 0 4 3 2 0 6 8 1 0 6 12 1 0 7 10 1 0 7 4 1 0 8 13 2 0 9 14 1 0 7 9 1 1 10 11 1 0 11 5 2 0 12 9 2 0 15 8 1 0 16 10 2 0 M END
75,268,045
1.781226
4.886829
0.469108
-6.171542
-3.102098
3.069444
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3,899,397
[H]/N=C(/O)N[C@@H](C)/C(O)=N\c1cccc(C#N)c1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.8745 -0.9030 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -2.0465 3.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.6364 4.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -1.2192 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 0.4671 3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 0.0771 5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 0.4796 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0227 -0.3699 4.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0431 2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 1.1189 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 2.3875 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.4341 5.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.0331 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 1.3373 -1.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 0.8894 1.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 1.9469 -0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 2.7075 -1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 2.7217 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 3 2 0 4 2 1 0 5 8 2 0 6 12 3 0 7 10 1 0 8 3 1 0 8 6 1 0 9 4 2 0 9 5 1 0 10 15 2 0 11 13 2 0 13 18 1 0 14 11 1 0 14 7 1 0 15 9 1 0 16 10 1 0 17 11 1 0 M END
75,268,064
1.140002
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RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.5900 0.0988 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 1.1796 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7172 0.2391 -3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.1010 -0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2192 0.6998 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 0.6762 -1.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5564 0.6752 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 0.3589 -4.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 0.6269 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.9672 -1.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 -0.7097 -1.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 1.1437 -1.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 0.6961 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 1.0155 -3.5068 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 2 4 1 0 3 5 1 0 5 7 1 0 6 2 1 0 6 9 1 1 7 9 2 0 7 13 1 0 8 14 1 0 8 3 2 0 10 4 1 0 11 10 1 0 11 6 1 0 12 5 2 0 14 12 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.6363 -1.7910 -7.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 1.3221 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.3611 -3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -1.7799 -5.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 -2.7241 -7.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 0.8495 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -0.9125 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -0.2751 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 0.1201 -2.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4434 -2.7446 -4.8799 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8897 -3.9640 -5.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -3.0280 -3.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -3.7250 -6.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -2.2218 -2.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -5.1081 -5.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -4.2114 -3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 0.7019 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 6 1 0 3 2 1 0 3 9 1 0 4 10 1 0 5 1 1 0 5 13 2 0 6 17 1 0 9 7 1 6 8 17 1 0 9 8 1 0 10 12 1 1 11 15 2 0 11 10 1 0 12 14 2 0 13 11 1 0 14 7 1 0 16 12 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.1863 0.0367 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 1.8273 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.6338 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -3.5022 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -4.0345 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.4957 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1180 -1.6395 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -0.8618 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -2.2309 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3344 -0.6371 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5833 -3.3761 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -2.4474 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2949 -2.1295 1.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -1.7871 1.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 0.2968 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 -3.8667 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -3.4831 2.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 2 3 1 0 4 5 2 0 4 9 1 0 5 11 1 0 6 2 1 0 7 13 2 0 8 10 1 0 9 7 1 0 9 12 1 1 10 14 1 1 10 3 1 0 11 16 2 0 11 13 1 0 12 14 2 0 12 17 1 0 15 8 1 0 15 6 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.1612 0.7637 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 0.1049 4.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 0.0222 2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.3437 4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 1.4489 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 2.3672 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 1.1753 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 0.3126 -1.8404 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0826 1.1810 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.8010 -1.8589 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6871 0.3721 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 2.4646 4.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.4238 -2.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -0.3701 -2.7162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.7749 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 1.4347 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 2 0 3 2 1 0 6 12 2 0 7 9 1 0 8 5 1 0 9 3 2 0 9 6 1 0 10 5 1 0 10 11 1 1 11 15 2 0 11 16 1 0 12 4 1 0 13 14 1 0 13 8 1 0 14 10 1 0 16 7 1 0 M END
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.0596 -0.2255 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.6299 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 0.2549 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 4.1660 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 4.7042 3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 1.3689 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.1445 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 0.5343 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 2.9171 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 3.1445 1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6653 4.3459 3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 1.7879 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 1.0610 0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 3.4333 2.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 4.8162 4.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 1.3380 2.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.9941 -0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 7 1 0 4 5 2 0 5 11 1 0 6 13 1 0 7 17 1 0 8 17 1 0 8 6 1 0 9 14 2 0 10 12 1 1 10 9 1 0 10 4 1 0 11 15 2 0 12 16 1 0 13 12 2 0 14 11 1 0 M END
75,268,105
2.357669
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5787 -4.6472 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -3.3951 2.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -5.2914 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.7903 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -4.6850 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -2.8205 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -1.5580 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 3.7428 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 4.4387 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.2833 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 -3.4213 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 2.4195 -0.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5597 -1.0228 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 0.1892 -1.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 4.0599 -2.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 2.7428 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 -1.9504 -2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 11 1 0 5 3 2 0 6 11 1 0 7 6 2 0 9 8 1 0 12 10 1 6 11 4 2 0 12 8 1 0 13 7 1 0 14 13 2 0 14 10 1 0 15 9 1 0 15 16 1 0 16 12 1 0 17 13 1 0 M END
75,268,110
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.8303 -0.4689 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 1.3362 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.7501 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.8647 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 2.0333 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 2.1905 -1.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2626 1.8173 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 0.9728 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 3.3607 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 0.8412 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 3.2829 -1.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 2.7706 -2.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 2.2275 -1.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 3.0104 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 0.2715 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 4.5778 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 3 2 0 4 7 1 0 5 11 1 0 5 4 1 0 6 9 1 1 6 2 1 0 7 14 1 0 7 10 2 0 8 3 1 0 9 16 1 0 11 9 2 0 12 6 1 0 12 13 2 0 13 8 1 0 15 8 2 0 M END
75,268,128
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RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.4739 0.2460 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -0.2091 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -4.4568 -4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -4.1575 -2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -2.1377 -4.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -1.1221 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -3.5157 -5.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3475 -1.8457 -3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.8496 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -1.3072 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -0.4823 -3.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -3.4542 -5.7780 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -2.5983 -1.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.3093 -2.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 0.4214 -4.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 4 9 1 0 5 8 2 0 6 2 1 0 6 1 1 0 7 5 1 0 7 3 1 0 8 11 1 0 8 9 1 0 9 13 2 0 10 6 1 0 11 14 1 0 7 12 1 1 13 10 1 0 14 10 2 0 15 11 2 0 M END
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.0474 1.4905 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 0.8486 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 1.5081 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -2.7916 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -4.0202 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -3.4809 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 0.2072 1.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3389 -2.3878 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6685 -5.0206 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -2.0024 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 1.2207 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 -4.6514 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.9279 1.8787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -6.1364 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -2.9849 1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 2.3691 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 0.6603 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 17 1 0 4 8 1 0 5 4 2 0 5 9 1 0 7 13 1 0 7 2 1 1 8 6 1 0 8 10 1 1 9 12 1 0 10 15 1 0 10 13 2 0 11 16 2 0 11 7 1 0 12 6 2 0 14 9 2 0 17 11 1 0 M END
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 4.3051 0.9599 -4.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 -0.1820 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5767 1.2329 -2.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -3.5952 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3226 -4.7973 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -0.9414 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5792 -3.0951 1.4012 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3365 -5.5902 1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4959 -1.5576 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -0.5456 -1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0434 -0.6516 0.9096 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 -3.7339 2.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -4.8458 2.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1550 -6.7837 1.4758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7371 -1.1781 2.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4105 -1.3139 -2.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3310 0.7332 -1.8331 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 17 1 0 4 5 2 0 4 7 1 0 5 8 1 0 6 2 1 1 6 11 1 0 7 9 1 1 7 12 1 0 8 14 2 0 8 13 1 0 9 15 1 0 10 6 1 0 11 9 2 0 12 13 2 0 16 10 2 0 17 10 1 0 M END
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.6175 1.0628 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -4.6300 3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -3.8946 4.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 -3.9887 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -2.5285 4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 0.1430 2.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8270 -2.6125 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 -0.4489 0.7291 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4722 -1.8667 3.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9147 -1.9369 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5210 -0.2256 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 -0.4828 3.2019 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.2970 -0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2653 -2.5052 -0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 -0.6095 -1.6275 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 0.7535 0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 3 1 0 6 12 2 0 7 4 2 0 7 9 1 0 8 10 1 0 8 6 1 0 9 5 2 0 10 7 1 0 11 13 2 0 8 11 1 6 12 9 1 0 13 16 1 0 14 10 2 0 15 11 1 0 16 1 1 0 M END
75,268,233
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7836 -1.0800 1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 1.0712 0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -4.4644 -5.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5869 -2.9348 -3.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 -4.6866 -5.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 -3.2365 -3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.4722 -1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9249 -0.4627 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4979 -3.5564 -3.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.9513 -0.3332 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3774 -1.7854 -2.6257 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0589 -3.3273 -3.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1375 -4.0882 -4.7949 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7816 -2.1712 -2.9109 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -2.4332 -0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 -2.6843 -1.7085 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1876 -4.1498 -3.8625 O 0 0 0 0 0 0 0 0 0 0 0 0 3 9 2 0 5 3 1 0 5 13 2 0 6 4 2 0 7 10 1 0 8 2 1 0 8 1 1 0 9 12 1 0 9 4 1 0 10 8 1 6 11 7 1 0 11 16 1 0 12 14 1 0 13 6 1 0 11 14 1 1 15 10 1 0 16 15 1 0 17 12 2 0 M END
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1.345954
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RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.6274 0.3384 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 1.5475 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5984 -2.1923 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -0.8147 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7781 -1.7434 -1.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -0.8765 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7804 -2.6019 -1.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 0.3946 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 1.6000 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 -4.0862 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4550 0.4343 1.2621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -1.1205 -2.0702 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 2.7572 0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -4.9020 -0.6567 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2401 -4.4715 -1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 6 1 0 2 9 1 0 3 6 1 0 4 8 1 0 5 7 1 0 6 4 2 0 7 3 2 0 8 11 1 0 9 13 1 0 9 8 2 0 10 7 1 0 10 14 2 0 12 5 3 0 15 10 1 0 M END
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CC(C)[C@@H]1CCCN1C(=O)[C@H]1C=CC=NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.6632 -1.8155 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1557 0.1133 -0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2699 -3.6168 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 -2.4784 -3.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9516 -3.0587 0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.9998 -2.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -4.5524 2.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -3.0920 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -1.2351 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6965 -3.4555 0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9704 -1.0612 -1.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9282 -4.6227 0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -2.2186 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -5.0162 2.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8874 -2.2110 -0.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 -5.1951 0.3021 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -1.3307 0.9615 O 0 0 0 0 0 0 0 0 0 0 0 0 3 7 1 0 4 6 1 0 4 8 1 0 5 3 2 0 6 11 1 0 8 15 1 0 9 2 1 0 9 1 1 0 10 12 1 0 10 5 1 0 11 15 1 0 11 9 1 1 12 14 1 0 10 13 1 1 13 17 2 0 14 7 2 0 15 13 1 0 16 12 2 0 M END
75,268,278
2.593945
1.470819
-2.762176
-6.479031
-2.353785
4.125246
-20,848.233893
3,899,428
CC(C)[C@@H]1CCCN1C(=O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2272 0.7541 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5423 1.7136 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8780 2.9386 2.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5072 2.2742 1.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1374 -0.5595 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0928 -1.4472 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 1.7710 2.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 -2.3015 2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 0.7146 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0785 -0.8812 2.4626 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8214 0.8736 1.3198 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1697 -2.7657 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -0.6693 1.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1242 -3.1434 2.7202 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 0.6141 1.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0960 -3.5282 1.6186 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -1.6308 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 9 1 0 3 7 1 0 4 3 1 0 5 10 1 0 6 5 2 0 6 12 1 0 11 9 1 6 10 8 1 0 11 15 1 0 11 4 1 0 12 14 1 0 10 13 1 6 14 8 2 0 15 13 1 0 15 7 1 0 16 12 2 0 17 13 2 0 M END
75,268,279
-3.19976
8.083117
0.795622
-6.636857
-1.842211
4.794646
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3,899,431
Cc1ccc(/C=C/C(=O)c2cnn(C)c2)c(C)c1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 5.3017 5.9851 2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9485 1.2843 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7824 -2.8536 -5.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9423 4.5079 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4003 3.3014 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 0.9577 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 0.7020 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1417 3.6122 2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6303 0.0117 -3.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9718 -2.0868 -3.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 4.6858 1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6027 2.3894 2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 2.2238 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 -0.8683 -2.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0906 -0.6575 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0856 -0.6021 -4.9113 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2884 -1.8879 -4.5161 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 -1.5916 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0 3 17 1 0 4 11 2 0 5 4 1 0 5 13 2 0 6 13 1 0 7 6 2 0 9 14 1 0 10 14 2 0 11 1 1 0 11 8 1 0 12 8 2 0 12 2 1 0 13 12 1 0 14 15 1 0 15 7 1 0 15 18 2 0 16 17 1 0 16 9 2 0 17 10 1 0 M END
75,268,301
0.030922
0.586976
-0.46515
-5.953851
-1.809557
4.144294
-20,842.33778
3,899,435
O=C1C=C[C@@H](C(=O)[N]C2=C[CH]NN2)C=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.8788 0.9347 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.9448 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -2.6186 4.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 -2.6233 5.4721 C 0 0 0 0 0 3 0 0 0 0 0 0 -0.4886 0.2569 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9728 -0.0800 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6720 -1.5892 3.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 2.1219 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2943 -0.3573 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 1.2256 -0.7282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -1.7059 5.5129 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4799 -1.2963 2.1917 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5601 -0.9900 4.3273 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 3.0127 -2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2404 0.2395 2.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 1 2 0 3 4 1 0 4 11 1 0 5 6 1 0 6 9 1 1 7 3 2 0 7 13 1 0 8 2 1 0 8 10 1 0 9 15 2 0 9 12 1 0 10 5 2 0 12 7 1 0 13 11 1 0 14 8 2 0 M RAD 2 4 2 12 2 M END
75,268,344
3.28576
-5.908425
9.02446
-6.253176
-1.561934
4.691243
-19,514.899367
3,899,436
O/C(COc1ccc(F)cc1)=N/[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.6872 -0.1565 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 1.3286 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3216 -1.1544 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1969 0.3377 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -5.2451 1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -6.7464 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5941 -2.8994 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3190 1.0664 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5748 -0.9014 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 -5.3020 1.7175 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4951 -4.1300 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7080 2.0254 -2.2684 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -7.5095 1.3527 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7637 -5.1522 0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0106 -6.6738 2.2537 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3315 -4.0842 -0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -1.8295 0.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 4 1 0 3 9 1 0 4 9 2 0 5 10 1 0 6 5 1 0 6 13 1 0 8 1 1 0 8 2 2 0 9 17 1 0 10 15 1 0 11 14 2 0 11 7 1 0 12 8 1 0 13 15 1 0 10 14 1 6 16 11 1 0 17 7 1 0 M END
75,268,351
-0.799319
3.550732
0.558436
-5.66541
-0.756477
4.908934
-22,913.565132
3,899,440
Cc1cc(C/N=C(/O)[C@@H]2C=CC(=O)N=C2)no1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 6.2709 -0.6717 -4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1305 4.6284 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 5.6836 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 0.2565 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 3.7821 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0620 1.1837 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4469 -0.1613 -3.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8506 3.5793 0.7509 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4311 0.6094 -1.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5448 5.8451 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 3.5504 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4323 4.7813 -0.7795 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 2.5510 0.1933 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7008 0.4240 -1.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1627 6.8517 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8093 4.7777 0.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7168 -0.0679 -2.6142 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 3 2 2 0 4 9 1 0 5 8 1 0 7 17 1 0 7 4 2 0 8 2 1 0 9 6 1 0 10 3 1 0 8 11 1 6 12 5 2 0 12 10 1 0 13 6 1 0 13 11 2 0 14 9 2 0 15 10 2 0 16 11 1 0 17 14 1 0 M END
75,268,388
-3.02727
-3.486375
1.751836
-6.952509
-2.266708
4.685801
-22,194.028253
3,899,441
N#C/C(=C\c1ccc(O)c(Cl)c1)[C]([NH])O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 -0.4943 -0.0262 1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1636 1.1903 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -2.3920 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 -0.8459 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -2.3207 2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 -1.0794 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -2.9623 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4630 0.3703 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1503 1.4125 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 -4.3685 0.7002 C 0 0 0 0 0 3 0 0 0 0 0 0 2.6842 0.6176 -2.1644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7172 -1.8771 3.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 -4.9746 -0.4157 N 0 0 0 0 0 2 0 0 0 0 0 0 1.8130 2.5836 -0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6550 -5.0447 1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 7 2 0 4 6 2 0 5 12 3 0 6 3 1 0 6 1 1 0 7 5 1 0 8 4 1 0 8 9 2 0 9 2 1 0 10 13 1 0 10 7 1 0 10 15 1 0 11 8 1 0 14 9 1 0 M RAD 2 10 2 13 2 M END
75,268,393
2.330598
4.973368
0.20095
-6.598761
-2.693927
3.904834
-30,078.589103
3,899,443
O/C(CCNc1ncccn1)=N/[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3214 5.6390 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 0.5824 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 1.4892 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 4.6712 2.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 5.3733 2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.1710 0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5226 -0.5347 2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8385 0.5317 1.5074 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6675 0.3221 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9007 3.3967 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 3.5511 2.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 4.2685 1.6555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 2.2586 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -0.6131 3.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 -0.0989 0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -0.3280 2.5804 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4692 -0.4005 -1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 6 1 0 4 1 2 0 5 1 1 0 6 13 1 0 7 14 1 0 8 2 1 0 8 16 1 0 9 3 1 0 9 15 2 0 10 12 1 0 10 11 2 0 11 4 1 0 12 5 2 0 13 10 1 0 8 15 1 6 16 14 1 0 17 9 1 0 M END
75,268,415
-1.403239
3.42765
-1.078778
-6.030043
-0.936072
5.093971
-21,616.030465
3,899,444
Cc1cccc(CC/C(O)=N\[C@@H]2CCNN2)c1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 9.2671 -1.0228 -3.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 -1.1886 -4.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9389 -1.0019 -4.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -1.5623 -2.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -2.1700 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6665 -3.6350 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6812 -5.8937 2.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -7.4005 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1787 -1.5635 -1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7691 -1.1894 -3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 -1.7537 -1.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 -5.5287 1.6844 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7605 -4.6890 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -7.5866 2.7687 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 -5.4994 0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -6.6354 1.7633 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -4.7849 -1.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 4 2 0 3 2 1 0 3 10 2 0 4 11 1 0 5 6 1 0 7 8 1 0 9 11 2 0 10 9 1 0 11 5 1 0 12 16 1 0 12 7 1 0 13 6 1 0 13 15 2 0 14 8 1 0 12 15 1 6 16 14 1 0 17 13 1 0 M END
75,268,418
0.074772
4.248885
-0.882648
-5.910313
-0.375517
5.534796
-20,306.584018
3,899,446
C#CCOc1ccc(/C=C(C#N)/C(O)=N\C)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.2890 -2.5930 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4973 -0.3457 5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4256 -2.5838 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7524 0.0845 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8539 -1.9235 2.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4249 -0.1625 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 -2.1843 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -2.6121 1.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8954 -0.4305 1.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6855 -2.1984 3.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5072 -0.7837 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8715 -1.0036 2.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7940 -1.3045 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2418 -0.3727 2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5702 -3.1811 4.0599 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9615 -0.1251 3.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7274 0.0127 1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -1.4613 0.7302 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 3 8 1 0 4 11 2 0 6 4 1 0 6 13 2 0 7 5 2 0 9 12 2 0 10 15 3 0 11 9 1 0 11 5 1 0 12 14 1 0 12 10 1 0 13 7 1 0 14 16 2 0 16 2 1 0 17 14 1 0 18 13 1 0 18 8 1 0 M END
75,268,452
-5.621046
-0.013083
-2.562045
-6.288551
-2.332016
3.956535
-21,783.31766
3,899,447
O=C1C=C[C@@H](/C(O)=N\C[C@H]2CC=CCC2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.0788 -0.9779 3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 -1.9210 2.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5551 0.4308 3.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1225 -1.6871 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5121 0.5648 2.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8088 3.6623 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 4.4978 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 0.4018 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 2.4195 -0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 -0.1914 0.8184 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3524 2.5351 0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4691 4.3259 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 2.6809 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1244 3.2026 -1.3831 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 1.7891 -0.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3175 5.1096 -0.9438 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 3.9354 -0.5568 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 1 0 7 6 2 0 10 8 1 1 9 11 1 0 10 4 1 0 10 5 1 0 11 6 1 0 12 7 1 0 11 13 1 6 14 9 2 0 14 12 1 0 15 13 2 0 15 8 1 0 16 12 2 0 17 13 1 0 M END
75,268,454
-1.368566
-2.358307
3.619058
-6.639578
-2.359227
4.280351
-20,813.888114
3,899,448
CC(C)(/N=C(/O)[C@@H]1CCNN1)c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.7532 -0.6483 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9548 -1.1990 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -4.3907 -2.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1366 -4.5701 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 -3.1052 -2.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6788 -3.4753 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 -2.0155 -2.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 -0.2167 1.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3888 -0.3012 1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7136 -2.1793 -0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1930 -0.6172 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1649 0.3965 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -0.9611 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -1.2335 0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 0.2746 -0.2814 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 -0.7906 -0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6826 1.6560 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 3 4 2 0 4 6 1 0 5 3 1 0 5 7 2 0 7 10 1 0 9 8 1 0 10 6 2 0 10 13 1 0 11 8 1 0 11 12 1 6 13 2 1 0 14 9 1 0 15 13 1 0 15 12 2 0 16 14 1 0 16 11 1 0 17 12 1 0 M END
75,268,499
3.088868
0.00132
1.932409
-6.062697
0.133336
6.196032
-20,305.817333
3,899,449
COC(=O)/C(C#N)=C/c1cc(C)cc(C)c1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7898 0.8192 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2710 3.1870 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 -5.7053 1.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0651 1.9372 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9654 -0.4653 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1064 0.6662 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0567 -1.8323 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2046 -2.0628 2.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 0.7656 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.9092 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 -0.5206 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 -2.5321 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -3.8509 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 -1.6840 3.4796 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3783 -4.3255 -0.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4288 -4.4324 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 16 1 0 4 10 2 0 4 9 1 0 5 11 1 0 6 11 2 0 7 11 1 0 7 12 2 0 8 14 3 0 9 1 1 0 9 5 2 0 10 6 1 0 12 8 1 0 13 12 1 0 13 16 1 0 15 13 2 0 M END
75,268,520
-0.127057
0.141423
-2.165219
-6.615088
-2.021806
4.593282
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RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.7667 1.5070 2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7764 2.3003 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 2.5773 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 1.7807 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 2.1548 -3.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 1.3114 -1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 2.0802 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 1.6086 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 2.4318 -3.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5435 2.6485 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 1.6890 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 2.5150 -5.4534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 1.0729 -1.7042 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8250 2.9155 -3.0898 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.9274 1.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6534 1.4574 1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 8 2 0 5 7 2 0 6 8 1 0 7 4 1 0 7 2 1 0 8 11 1 0 9 5 1 0 9 10 2 0 10 3 1 0 11 15 2 0 11 16 1 0 12 9 1 0 13 6 3 0 14 10 1 0 16 1 1 0 M END
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RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 -0.0128 -0.4451 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0954 -4.8370 3.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7176 -7.3572 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6049 -5.5037 -0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -2.5880 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 -3.4797 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9951 -4.3112 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 -2.6403 2.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -1.5957 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -3.6901 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.5797 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4897 -3.7022 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6968 -6.1029 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 -2.6419 0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 -3.2495 -0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7496 -4.2502 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 -2.2686 -1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5636 -5.3515 0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 4 13 2 0 5 6 2 0 5 14 1 0 7 4 1 0 7 16 2 0 8 12 2 0 9 14 1 0 9 11 2 0 10 12 1 0 11 8 1 0 12 2 1 0 13 18 1 0 13 3 1 0 14 10 2 0 15 16 1 0 15 6 1 0 16 18 1 0 17 15 2 0 M END
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4478 4.5149 -0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0956 0.3009 -5.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8596 -0.8782 -4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3999 1.7502 -3.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 1.9168 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3915 2.5675 -1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0530 0.4972 -3.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 2.3032 -2.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 1.8429 -2.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 1.1830 -3.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 3.2572 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 1.5822 -4.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6644 1.0675 -3.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9193 3.6940 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7452 3.5950 -1.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0866 2.2837 -1.8046 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 7 1 0 3 7 1 0 4 9 1 0 4 8 2 0 5 8 1 0 6 16 1 0 7 10 1 0 8 11 1 0 9 6 2 0 10 16 1 0 11 15 1 0 11 14 2 0 12 5 3 0 13 10 2 0 13 9 1 0 15 1 1 0 M END
75,268,646
4.437943
0.818501
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CC(C)C1=NC(=O)[C@@H](CC(=O)O)C=N1
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 0.4241 0.3200 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4428 -0.2968 -1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 3.4999 3.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 2.8980 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 -0.1937 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 2.4910 2.4517 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8831 3.8260 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7547 0.6975 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 1.0648 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 2.0613 0.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4462 0.1915 1.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0249 4.8749 1.7596 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 2.8689 2.3168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 0.6947 2.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 5 1 0 4 6 1 0 5 8 1 0 6 3 1 6 7 3 1 0 8 11 2 0 9 6 1 0 9 14 2 0 10 8 1 0 10 4 2 0 11 9 1 0 12 7 2 0 13 7 1 0 M END
75,269,395
-5.180102
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RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 3.1792 -1.5475 1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9125 3.5501 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 2.2628 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 2.4279 1.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2741 1.1304 2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 4.9710 2.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4168 4.9692 3.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 3.4858 2.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 1.2009 1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 4.7157 3.2324 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3496 4.7190 4.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 4.5965 4.7283 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0224 4.5920 5.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 4.6209 5.4786 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9901 -0.1666 1.0406 S 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 3 8 1 0 4 2 1 0 5 3 2 0 6 10 1 0 6 7 2 0 7 11 1 0 10 8 1 6 9 4 2 0 9 5 1 0 10 12 1 0 11 13 1 0 11 14 2 0 12 13 2 0 15 1 1 0 15 9 1 0 M END
75,269,397
-0.799959
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.8465 0.7187 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.8041 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 3.7721 1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 5.2346 3.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 6.5600 3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3582 1.1357 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0193 1.4762 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 3.4617 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 2.1271 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 4.5245 1.9392 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4645 7.3220 1.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5266 1.7819 1.5895 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 5.3842 0.7396 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 6.6167 0.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 8.5117 1.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 0.4484 0.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 2 3 2 0 3 8 1 0 4 5 2 0 6 9 1 0 7 2 1 0 7 6 2 0 10 8 1 6 9 8 2 0 9 12 1 0 10 4 1 0 11 5 1 0 13 14 2 0 13 10 1 0 14 11 1 0 15 11 2 0 16 7 1 0 M END
75,269,398
-3.525209
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2.626636
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RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 -0.9249 0.5983 0.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4307 0.0633 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 -2.6655 -2.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 -0.8344 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -1.6403 -3.6766 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1739 -1.1237 -1.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 -0.4786 -3.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4526 -2.3135 -5.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -2.4334 -1.4663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -0.2196 -2.2051 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1100 0.2340 -4.4322 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 -3.4276 -5.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0232 -1.5695 -6.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 9 2 0 4 2 1 0 4 1 1 0 5 7 1 0 5 3 1 0 6 4 1 0 7 10 1 0 5 8 1 6 9 6 1 0 10 6 2 0 11 7 2 0 12 8 2 0 13 8 1 0 M END
75,269,402
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O=C1C=C[C@@H](OC2CCNCC2)N=N1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.7144 3.2208 -2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 3.5969 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 2.3240 -1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 4.7419 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 2.5361 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 4.8613 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 3.2972 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 2.6079 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 3.4263 -1.4434 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8155 3.9286 -1.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 1.9992 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3329 2.3614 -0.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 2.5079 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 3.1259 -2.0847 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 1 2 0 2 9 1 0 3 7 1 0 3 5 1 0 4 7 1 0 4 6 1 0 8 13 2 0 8 11 1 0 9 12 1 0 10 5 1 0 10 6 1 0 12 11 2 0 9 14 1 6 14 7 1 0 M END
75,269,938
-3.147958
2.734287
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O=C1C=C[C@@H](OCC2CCNCC2)N=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -3.4684 -1.3666 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -1.0882 1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 0.7686 -3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2236 3.2238 -2.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7496 1.1017 -4.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 3.4623 -4.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6204 1.7147 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 1.9758 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 -0.3006 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 0.2748 0.8841 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2552 2.2729 -4.9073 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 1.0992 3.1339 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 1.3584 1.9238 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5364 -0.4646 4.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0833 0.6091 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 2 0 3 8 1 0 4 8 1 0 5 3 1 0 6 4 1 0 7 15 1 0 8 7 1 0 9 14 2 0 10 2 1 0 10 13 1 0 11 5 1 0 11 6 1 0 12 9 1 0 13 12 2 0 10 15 1 6 M END
75,269,940
-1.037255
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RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 0.7703 1.1622 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -1.2442 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 1.4442 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -0.9774 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6362 -1.8131 3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 -3.7978 2.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1969 -2.4776 4.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7053 -4.3703 3.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6082 -1.5068 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6028 -2.4844 2.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 -0.1942 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 0.3917 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -1.8493 0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4919 -0.4759 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7348 -3.7351 4.4145 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 -0.1316 1.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 0.4677 0.6924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6706 0.6472 -1.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 2 11 1 0 3 1 2 0 4 2 2 0 5 7 2 0 6 8 1 0 7 15 1 0 8 15 2 0 9 16 1 0 10 6 2 0 10 5 1 0 11 14 2 0 12 3 1 0 12 4 1 0 13 9 1 0 13 10 1 1 14 17 1 0 14 13 1 0 17 16 1 0 18 12 2 0 M END
75,269,943
8.675775
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C/C=C/C(O)=N\Cc1cc(C)on1
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 6.2584 1.0892 4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 -5.2513 1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 0.0229 3.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -0.8359 2.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 -3.9605 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9373 -1.8364 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2823 -4.1009 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -2.5794 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -1.8822 1.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1927 -2.3759 0.8173 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -1.9408 1.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9087 -2.3680 2.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 -2.9068 1.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 3 2 0 5 8 1 0 5 7 2 0 6 10 1 0 6 8 1 0 7 2 1 0 7 13 1 0 8 11 2 0 9 12 1 0 9 4 1 0 10 9 2 0 11 13 1 0 M END
75,269,949
-0.146288
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 7.4152 -1.0204 4.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -5.9610 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -7.1941 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5177 -5.2045 1.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6458 -1.9080 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 -0.8469 3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -4.8062 0.3048 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8826 -7.4707 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8039 -1.3003 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 -4.1949 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7242 -6.3782 2.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 -2.9844 -0.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0912 -1.8976 2.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 0.3256 2.7326 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -8.5990 1.7555 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 -5.1051 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6611 0.0246 1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 7 1 0 3 8 1 0 4 11 2 0 5 9 1 0 6 1 1 0 7 4 1 0 8 15 2 0 8 11 1 0 9 17 1 0 9 13 2 0 7 10 1 1 12 5 1 0 12 10 2 0 13 6 1 0 14 6 2 0 16 10 1 0 17 14 1 0 M END
75,271,248
2.146664
1.219426
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Cc1noc(C/N=C(/O)[C@H]2C=CC=NC2=O)n1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 8.3627 -0.7512 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 -6.9804 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 -5.6850 1.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7094 -7.5361 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -2.1877 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 -0.7463 2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0586 -4.8288 0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5280 -1.4278 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3259 -5.4766 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 -4.4071 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4981 -6.8783 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0587 -3.2842 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1899 -1.8975 1.8322 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1708 0.3643 1.9266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -4.7831 -2.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7199 -5.3849 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4663 -0.0901 0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 12 1 0 5 8 1 0 6 1 1 0 7 10 1 1 7 3 1 0 8 13 2 0 9 7 1 0 10 16 1 0 11 9 1 0 11 4 2 0 12 10 2 0 13 6 1 0 14 6 2 0 15 9 2 0 17 8 1 0 17 14 1 0 M END
75,271,249
3.062667
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O=C1C=C[C@@H](/C(O)=N\Cc2ccsc2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.3344 0.2705 -1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4830 1.1821 -2.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -3.9619 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -4.8617 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4251 -2.1064 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 -3.4601 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9093 -3.1508 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 0.7221 0.2917 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4607 2.6028 -1.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -0.2170 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5310 -1.4207 1.5736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6383 2.1069 0.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 2.9494 -0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 3.5205 -2.5119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.3410 2.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 -4.7453 -2.0878 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 9 1 0 2 1 2 0 4 3 2 0 5 11 1 0 6 7 2 0 7 3 1 0 7 5 1 0 8 12 1 0 8 10 1 1 9 13 1 0 10 11 2 0 10 15 1 0 13 12 2 0 14 9 2 0 16 6 1 0 16 4 1 0 M END
75,273,149
-1.649335
-2.353456
-0.964026
-6.590597
-3.238155
3.352443
-29,912.143186
3,899,472
O=C1C=C[C@@H](/C(O)=N\CC2(O)CCCC2)N=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.5660 2.6955 -2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5057 1.6384 -3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 2.5128 3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 2.9537 4.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.1350 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3723 0.8381 -1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7112 2.1892 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9673 2.1933 3.1412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0833 3.1073 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 1.0298 2.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 1.8702 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 1.0313 0.9077 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 1.8764 4.4483 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1475 2.2820 5.5274 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 3.7943 6.5264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7201 -0.0988 2.7709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 1.4054 0.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 1 1 0 2 6 1 0 3 4 2 0 4 9 1 0 5 11 1 0 6 11 1 0 7 12 1 0 8 3 1 0 8 13 1 0 9 15 2 0 10 16 1 0 8 10 1 6 11 7 1 0 11 17 1 0 12 10 2 0 13 14 2 0 14 9 1 0 M END
75,273,329
0.840951
1.033306
-3.067377
-6.748423
-3.17829
3.570134
-22,259.511858
3,899,473
O=C1C=C[C@@H](/C(O)=N\CC2(CO)CC2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.9409 -1.3245 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 -0.9594 -1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -2.0831 3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -3.4179 4.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -2.4274 1.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1926 -3.5730 2.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -0.3250 0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0128 0.4214 -1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8928 -0.9188 1.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 -2.8928 2.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1808 -1.8269 2.3835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 0.8661 0.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 1.2028 -0.6975 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 -4.7358 1.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 0.9648 -2.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -0.3940 2.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 1 2 0 3 4 1 0 5 11 1 0 5 10 1 0 6 10 1 0 7 9 1 1 8 2 1 0 8 13 1 0 9 11 2 0 9 16 1 0 10 3 1 0 10 4 1 0 12 7 1 0 13 12 2 0 14 6 1 0 15 8 2 0 M END
75,273,441
-1.918866
-1.942323
0.366934
-6.8355
-3.257203
3.578297
-21,188.59338
3,899,474
OCC1(C/N=C(O)\C=C\c2ccsc2)CC1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.5830 -3.0497 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -1.7967 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.8562 0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 2.5679 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 2.3397 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1967 -3.6011 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -4.8532 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 0.9408 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 3.4394 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 -3.5683 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2191 -1.3251 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 2.2871 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -0.1277 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 3.6386 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -2.2841 0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -5.2010 0.2579 S 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 1 2 2 0 3 6 2 0 5 12 1 0 5 4 1 0 7 16 1 0 7 10 2 0 8 13 1 0 9 12 1 0 9 14 1 0 10 3 1 0 11 15 1 0 11 2 1 0 12 8 1 0 12 4 1 0 13 11 2 0 16 6 1 0 M END
75,273,447
2.031826
-2.516339
0.985283
-6.204196
-1.6735
4.530696
-29,105.442889
3,899,475
C[C@]12CCCCN1[C@H]1C=CC3=CC(=O)O[C@]32C1
RDKit 3D 17 20 0 0 1 0 0 0 0 0999 V2000 0.5349 0.0800 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 2.2042 1.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 3.1270 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 -0.0002 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 0.9143 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 0.7378 0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3464 2.8024 -1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -2.1890 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 -0.5772 -2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2717 -1.0223 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 0.8853 -2.4651 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0942 -2.9115 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 0.3537 -0.5697 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8605 -0.8933 -1.1185 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4257 1.3921 -1.5599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 -3.9915 0.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.1263 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 10 1 0 5 4 2 0 6 2 1 0 7 3 1 0 9 11 1 0 10 8 2 0 11 5 1 0 11 15 1 1 12 8 1 0 12 16 2 0 13 1 1 1 13 6 1 0 14 9 1 0 14 17 1 6 14 10 1 0 14 13 1 0 15 7 1 0 15 13 1 0 17 12 1 0 M END
75,273,448
2.47283
5.228371
-1.33844
-5.499421
-1.779625
3.719796
-20,378.594708
3,899,479
CC1=NC(=S)[C@@H]2C=NO[C]2[N]1
RDKit 3D 11 12 0 0 1 0 0 0 0 0999 V2000 1.2213 -0.0480 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 1.6011 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 0.2744 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2843 0.7797 -0.3890 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2404 1.8405 -0.2289 C 0 0 0 0 0 3 0 0 0 0 0 0 4.8533 -0.4408 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 2.8565 -0.0256 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9830 1.6378 -0.0929 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5021 -0.6839 0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8228 3.0441 -0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9211 -1.3935 1.2337 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 7 2 0 3 9 2 0 4 5 1 0 4 2 1 1 4 6 1 0 5 10 1 0 5 8 1 0 6 11 2 0 8 3 1 0 9 6 1 0 10 7 1 0 M RAD 2 5 2 8 2 M END
75,273,462
-0.337142
0.105234
-2.690735
-6.421887
-3.181011
3.240876
-23,652.763106
3,899,480
OC[C@@H]1C[C@@H](c2ccc(F)cc2)NN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.3314 0.1838 -1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 0.5243 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6164 -0.7740 -1.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -0.4251 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 1.3369 1.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 2.8945 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2648 0.8392 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 -1.0623 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5370 2.5068 2.5768 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3236 1.8474 0.5566 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5688 -1.9837 -0.8853 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 3.6586 1.9282 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 2.9971 1.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 3.9626 3.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 3 1 1 0 3 8 2 0 4 2 2 0 5 9 1 0 6 14 1 0 10 7 1 1 7 2 1 0 8 4 1 0 9 6 1 6 10 13 1 0 10 5 1 0 11 8 1 0 12 9 1 0 13 12 1 0 M END
75,273,512
0.677248
0.163336
-2.400907
-6.274945
-0.337421
5.937524
-18,323.986921
3,899,485
N#CC1=CC2=NC=CC(=O)[C@H]2C=C1
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 2.5586 -0.9391 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 -0.6192 0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -2.5208 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5435 -3.5925 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -3.0642 -0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3523 -2.4305 -0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -2.1603 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -1.4578 0.0688 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6251 -2.8319 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 -1.4189 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 -2.6294 -0.4084 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2204 -3.7940 -0.6534 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.4941 1.4938 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 10 1 0 4 3 2 0 5 9 1 0 5 7 2 0 6 7 1 0 7 1 1 0 8 2 1 1 8 10 1 0 9 8 1 0 10 13 2 0 11 6 3 0 12 9 2 0 12 4 1 0 M END
75,273,621
-2.439763
0.381911
-0.847481
-6.666789
-3.352443
3.314347
-15,492.3687
3,899,486
O=C1[N]c2ccccc2[CH][C@H]1B(O)O
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.0095 -1.2698 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -0.2702 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -1.1325 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8784 0.8627 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 2.2456 -1.1822 C 0 0 0 0 0 3 0 0 0 0 0 0 0.4298 1.0807 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 2.4456 -0.4806 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0424 0.0283 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 1.1421 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 3.2541 0.9055 B 0 0 0 0 0 0 0 0 0 0 0 0 2.2688 0.0755 0.2875 N 0 0 0 0 0 2 0 0 0 0 0 0 4.3095 1.0550 -0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6682 2.6103 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 4.6155 0.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 6 1 0 5 6 1 0 5 7 1 0 6 8 2 0 7 9 1 0 7 10 1 1 8 3 1 0 8 11 1 0 9 12 2 0 9 11 1 0 10 14 1 0 10 13 1 0 M RAD 2 5 2 11 2 M END
75,273,622
-4.76002
1.024794
-3.677858
-6.114398
-3.044954
3.069444
-17,772.257606
3,899,487
C1=C[N]C([C]2NNNN2)=C1
RDKit 3D 10 11 0 0 0 0 0 0 0 0999 V2000 0.7171 -0.9379 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 0.3023 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -0.7696 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0824 1.1677 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 2.5221 0.4493 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.1011 0.4693 -0.0343 N 0 0 0 0 0 2 0 0 0 0 0 0 -1.1255 3.2752 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 3.4006 0.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7631 4.6736 0.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 4.7164 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 4 2 0 3 1 2 0 3 6 1 0 4 5 1 0 5 7 1 0 5 8 1 0 6 4 1 0 7 9 1 0 10 9 1 0 10 8 1 0 M RAD 2 5 2 6 2 M END
75,273,623
2.000234
2.267702
-0.92848
-5.608266
-1.227233
4.381033
-12,744.829488