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
3,899,162
CC/C=C(\C)C(=O)Nc1ccc(SC)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 8.4651 4.9247 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0617 2.2967 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 2.9265 5.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2376 4.9334 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1182 4.0759 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 1.2177 2.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6607 3.5596 2.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1076 0.9086 3.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 3.2422 3.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 2.9619 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 2.5601 2.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2695 1.9069 3.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5117 2.1921 0.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5891 2.9669 1.4976 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4687 0.9662 0.7842 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1064 1.3663 4.9018 S 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 4 5 1 0 4 1 1 0 6 8 2 0 7 9 1 0 8 12 1 0 9 12 2 0 10 5 2 0 10 13 1 0 11 6 1 0 11 7 2 0 12 16 1 0 13 14 1 0 14 11 1 0 15 13 2 0 16 3 1 0 M END
75,262,798
0.459253
4.843761
-0.141326
-5.279009
-0.810899
4.468109
-28,130.959464
3,899,164
O=C(C[C@H]1C=CCC1)[N]C1=CN=C[CH]C1=O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.3402 1.1856 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0993 2.0031 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 -0.0859 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 0.9248 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8822 -6.5445 -0.9520 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.8184 -6.7651 0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8049 -1.6608 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -4.6605 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 -0.3573 0.6064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0310 -4.2253 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 -5.2473 -1.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2807 -2.0113 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 -5.8300 1.3424 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6623 -3.0671 -0.8711 N 0 0 0 0 0 2 0 0 0 0 0 0 -3.5094 -4.9880 -2.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1026 -1.3999 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 1 0 4 9 1 0 5 6 1 0 6 13 2 0 7 12 1 0 9 7 1 6 8 13 1 0 9 3 1 0 10 8 2 0 11 5 1 0 11 10 1 0 12 16 2 0 14 10 1 0 14 12 1 0 15 11 2 0 M RAD 2 5 2 14 2 M END
75,262,806
1.919888
-1.477409
1.247058
-6.585155
-3.912997
2.672158
-19,711.206404
3,899,166
O=C1C=C[N]C=C1[N]C(=O)c1ccccn1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.7325 0.3024 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3405 -0.8105 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8187 1.3366 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 2.0057 2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 -0.8417 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 2.4987 3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 2.6934 2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 1.1997 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 2.1625 0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9067 1.7933 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 2.3212 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 2.8463 3.1480 N 0 0 0 0 0 2 0 0 0 0 0 0 0.8441 0.1377 0.3726 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 1.9861 -0.2876 N 0 0 0 0 0 2 0 0 0 0 0 0 5.4946 1.3607 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1254 3.4187 -0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 5 1 0 3 1 1 0 3 8 2 0 4 6 2 0 7 12 1 0 8 13 1 0 9 10 1 0 9 7 2 0 10 4 1 0 11 8 1 0 11 14 1 0 12 6 1 0 13 5 2 0 14 9 1 0 15 10 2 0 16 11 2 0 M RAD 2 12 2 14 2 M END
75,262,893
-3.120189
-2.124224
2.328196
-6.900807
-3.730681
3.170126
-20,082.626291
3,899,168
Cc1ccc(C/C(O)=N\[C@@H]2C[C@@H](C)NN2)cc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 10.9225 -0.6160 -5.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 -3.1008 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4854 -0.1294 -2.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6361 -0.8133 -3.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6361 -0.0582 -1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 -0.7490 -2.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 -2.2616 0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 -0.3392 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0025 -0.5121 -3.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 -3.0185 -0.2378 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2766 -0.3705 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 -1.6615 0.0764 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0850 -1.7383 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 -2.3174 0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 -2.3219 -1.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4299 -1.8945 -1.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2111 -2.4358 0.4883 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 3 5 2 0 4 9 2 0 4 6 1 0 6 11 2 0 8 13 1 0 9 3 1 0 10 2 1 1 10 7 1 0 11 5 1 0 11 8 1 0 12 14 1 1 12 7 1 0 13 14 2 0 13 17 1 0 15 16 1 0 15 10 1 0 16 12 1 0 M END
75,263,125
1.451106
2.382899
-0.565765
-6.114398
-0.402728
5.71167
-20,306.736653
3,899,172
O=C1C=C(C(=O)O)[C@H]2C=CC(F)=CC2=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.8206 -0.6965 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -0.4810 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 0.0533 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 -0.1120 4.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -0.3784 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8733 0.1836 2.3917 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4082 -0.1942 3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6578 0.1854 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 0.3198 4.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -0.4233 3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.5733 -1.1557 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 0.3311 3.4236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 0.6242 5.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 0.0746 3.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 -1.2000 4.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 6 2 1 6 3 8 1 0 5 1 1 0 5 3 2 0 6 7 1 0 7 10 1 0 7 4 2 0 8 6 1 0 8 12 2 0 9 4 1 0 9 13 2 0 10 15 1 0 11 5 1 0 12 9 1 0 14 10 2 0 M END
75,263,405
1.412702
-1.989268
-2.387056
-6.868154
-2.911618
3.956535
-20,813.563662
3,899,173
C=C1[C@H]2C=C(C)C(C)=CC2=NC(=O)N1CC
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 9.3149 -0.4547 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 3.7820 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 2.6015 -3.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6088 2.4628 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 0.1587 -0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 2.2729 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 1.1441 -3.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 2.7021 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 2.1102 -3.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1879 1.4020 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7279 1.1597 -1.1262 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6762 0.6594 -2.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6101 -0.5689 -2.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 -0.1894 -3.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0118 0.3434 -1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2284 -1.6040 -2.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 3 9 1 0 5 1 1 0 7 9 2 0 7 12 1 0 8 2 1 0 8 6 2 0 9 8 1 0 10 4 2 0 11 6 1 6 11 10 1 0 12 11 1 0 13 15 1 0 14 12 2 0 14 13 1 0 15 10 1 0 15 5 1 0 16 13 2 0 M END
75,263,411
-3.509287
4.62652
2.170897
-5.845006
-2.141536
3.70347
-18,768.244626
3,899,175
N/N=C(/O)CN1C(=O)N=C2C=CC=C[C@@H]2C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5555 0.5905 1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 1.6737 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -0.5848 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3046 1.5910 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0267 -2.6662 -3.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 -0.8285 -0.1393 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0588 0.4024 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 -4.0888 -2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.7602 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5031 -0.6754 -2.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -3.8259 -3.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0271 0.4177 -2.2389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4672 -4.6062 -3.2782 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -1.6639 -2.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3724 -4.8839 -2.0802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0641 -2.5843 -0.3384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -0.7719 -4.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 2 0 4 2 2 0 5 8 1 0 5 14 1 0 6 3 1 1 7 4 1 0 7 6 1 0 8 15 1 0 9 16 2 0 9 6 1 0 10 14 1 0 10 12 1 0 11 13 1 0 12 7 2 0 13 8 2 0 14 9 1 0 17 10 2 0 M END
75,263,441
-0.178624
4.534382
4.185983
-5.540238
-2.985089
2.555149
-22,631.741336
3,899,176
Cc1csc([C@@H]2CN(C)C(=O)N=C2O)n1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.9531 -0.3982 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4713 -1.4553 -2.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 -1.0499 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 1.1812 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -0.0587 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4645 -1.5266 -0.3691 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1365 -3.0128 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2903 -0.6387 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1507 -3.3360 -1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1858 -1.0689 0.5118 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 -3.7942 -1.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3465 -1.9561 -1.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -3.5199 -0.0918 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 -4.1236 -2.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.0960 -0.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 3 6 1 0 4 5 2 0 5 1 1 0 6 8 1 6 7 6 1 0 7 13 1 0 8 10 2 0 9 11 1 0 10 5 1 0 11 7 2 0 12 9 1 0 12 3 1 0 14 9 2 0 15 8 1 0 15 4 1 0 M END
75,263,446
-3.84457
8.417682
2.188943
-6.394675
-1.526559
4.868117
-28,911.506364
3,899,178
OC1=NC(=S)N(C2CC2)CC1
RDKit 3D 11 12 0 0 0 0 0 0 0 0999 V2000 -1.4132 -0.8110 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 0.5819 0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 -0.2789 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 0.0219 -2.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -0.6157 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -1.7402 -3.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5991 -2.3243 -1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -2.6398 -2.8368 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -0.9927 -1.2539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4250 -2.1416 -4.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -3.5679 -0.6594 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 1 0 4 9 1 0 5 2 1 0 5 1 1 0 6 3 1 0 6 8 2 0 7 9 1 0 7 11 2 0 8 7 1 0 9 5 1 0 10 6 1 0 M END
75,263,453
-1.875572
7.691686
-2.076721
-5.189211
-1.480299
3.708912
-23,282.859392
3,899,179
[CH2]C1=CC(C(=O)O)=C2C(=O)[N]N=C2N1
RDKit 3D 14 15 0 0 0 0 0 0 0 0999 V2000 0.9098 -0.3190 -0.4680 C 0 0 0 0 0 3 0 0 0 0 0 0 2.8303 1.2323 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -0.0885 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1468 1.4459 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9776 0.2725 0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -0.9565 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3523 -0.0160 0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 2.8776 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1079 -1.1766 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3391 -2.0506 0.5028 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4611 -1.5558 0.7203 N 0 0 0 0 0 2 0 0 0 0 0 0 7.3278 0.6874 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8715 3.8005 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9269 3.0978 0.4651 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 3 2 2 0 3 9 1 0 4 8 1 0 4 5 2 0 5 7 1 0 6 5 1 0 6 10 2 0 7 11 1 0 7 12 2 0 8 14 1 0 9 6 1 0 10 11 1 0 13 8 2 0 M RAD 2 1 2 11 2 M END
75,263,454
-4.490381
-5.022037
-0.749287
-6.138888
-4.130688
2.0082
-18,985.57545
3,899,180
Cc1c(CC(=O)O)c(O)nc2c1C(=O)N=N2
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.8694 0.2397 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4970 -2.3120 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 0.2484 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1303 -0.9384 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -2.8947 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 1.4394 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 1.4022 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5258 -0.8189 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7709 2.8746 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 0.3187 0.1341 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0353 2.7572 0.0963 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 3.5977 0.0112 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 -2.9963 1.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3347 -3.2730 1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -1.9696 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 3.4731 -0.1989 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 4 1 0 2 5 1 0 3 4 2 0 3 6 1 0 4 8 1 0 5 13 2 0 5 14 1 0 6 7 2 0 7 11 1 0 7 10 1 0 8 10 2 0 8 15 1 0 9 6 1 0 9 12 1 0 12 11 2 0 16 9 2 0 M END
75,263,455
1.78042
-3.108017
-2.830812
-6.95523
-3.798709
3.156521
-22,103.324119
3,899,183
CC1=NC(N2CCCC2)=NC(=O)[C@H]1CC(=O)O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.3836 -0.2074 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3532 -4.9194 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -5.4499 1.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4014 -3.6049 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 -4.1796 1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 1.2404 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8524 -0.4996 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 0.5920 -0.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5384 2.7500 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 0.1314 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -1.9197 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.6631 0.8379 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -1.1127 0.2631 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0015 -3.1459 1.1215 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6547 3.5136 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 3.1623 -1.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 0.9202 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 14 1 0 4 2 1 0 5 3 1 0 8 6 1 6 7 1 1 0 7 12 2 0 8 7 1 0 9 6 1 0 9 16 1 0 10 8 1 0 10 13 1 0 11 12 1 0 11 14 1 0 13 11 2 0 14 5 1 0 15 9 2 0 17 10 2 0 M END
75,263,467
-1.64182
-9.197941
3.967721
-6.647741
-2.209564
4.438177
-22,263.16314
3,899,184
O[C]1[N][C@H](c2ncccn2)NO1
RDKit 3D 12 13 0 0 1 0 0 0 0 0999 V2000 -1.2656 -0.5397 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -1.2639 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 0.7482 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 0.4819 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 1.0676 -0.2836 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8041 2.9184 -1.3703 C 0 0 0 0 0 3 0 0 0 0 0 0 1.1009 -0.7619 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 1.2654 -0.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8573 1.6635 -1.5879 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7595 2.1754 0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 3.9000 -2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 3.3786 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 7 2 0 5 4 1 6 5 10 1 0 6 11 1 0 6 12 1 0 7 2 1 0 8 3 2 0 8 4 1 0 9 6 1 0 9 5 1 0 12 10 1 0 M RAD 2 6 2 9 2 M END
75,263,470
-1.180375
-1.674127
-0.652665
-6.623251
-1.183695
5.439556
-16,370.945151
3,899,185
Cc1noc(/C=C/c2ccc(F)cc2)c1N
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 0.5314 -0.0661 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -2.5781 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5640 -4.8856 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7695 -3.1944 0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5036 -2.9524 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8869 -5.2782 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2044 -1.9676 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -0.9297 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1756 -3.5333 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8402 -4.3015 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8112 -1.6915 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0810 -0.5237 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1261 -4.6657 0.8932 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 0.7926 0.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -2.2263 -0.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 -2.7169 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 5 2 0 3 9 2 0 3 6 1 0 4 7 2 0 4 9 1 0 6 10 2 0 8 12 1 0 9 2 1 0 10 5 1 0 10 13 1 0 11 12 2 0 11 7 1 0 12 14 1 0 15 16 1 0 15 8 2 0 16 11 1 0 M END
75,263,476
0.009499
3.507546
1.769925
-5.249076
-1.512953
3.736123
-20,365.165008
3,899,186
COC(=O)[C@@H]1N=NC(=O)c2noc(C)c21
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.9690 0.0649 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 -4.2985 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 -0.0534 -0.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.0976 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -0.4740 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2351 -2.5785 -0.3387 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7926 -1.3090 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -3.0706 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 -3.2454 -0.8451 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 -2.6845 -0.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 0.8392 -0.3334 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8872 -1.0044 0.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 -2.8210 1.9798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9676 -3.7876 1.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 1.1005 -0.4788 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 15 1 0 3 4 2 0 4 6 1 0 4 5 1 0 5 7 1 0 6 8 1 1 7 12 2 0 8 14 1 0 8 13 2 0 9 10 2 0 9 6 1 0 10 7 1 0 11 5 2 0 14 2 1 0 15 11 1 0 M END
75,263,478
-7.761828
-1.501839
0.353449
-6.519848
-2.985089
3.534759
-21,064.203799
3,899,191
C[C]1[CH]S[C@H]2CC[C@@H](Cl)C[C@@H]2C1=O
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 3.3673 -1.5703 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 2.5015 -3.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 2.1025 -2.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 1.0061 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 0.8338 1.3441 C 0 0 0 0 0 3 0 0 0 0 0 0 2.5874 -0.3340 0.8844 C 0 0 0 0 0 3 0 0 0 0 0 0 1.7400 1.4500 -3.6555 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1396 0.5685 -1.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1582 1.7358 -1.0621 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4243 0.1065 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -0.0127 -4.5419 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2600 0.3250 0.2786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4503 1.4371 0.2992 S 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 9 3 1 6 8 4 1 6 6 1 1 0 6 5 1 0 7 2 1 0 7 4 1 0 8 9 1 0 8 10 1 0 9 13 1 0 10 12 2 0 10 6 1 0 7 11 1 1 13 5 1 0 M RAD 2 5 2 6 2 M END
75,263,486
0.340443
1.12816
-1.078483
-6.196032
-1.921124
4.274909
-35,984.820145
3,899,193
O=C1N=C[C@@H]2O[C](O)CCN2C1=O
RDKit 3D 13 14 0 0 1 0 0 0 0 0999 V2000 1.0695 -0.1262 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 -0.5377 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4127 0.7343 -1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 -0.4606 -0.9564 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2866 -1.3800 0.3244 C 0 0 0 0 0 3 0 0 0 0 0 0 -3.0890 1.6760 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 1.7704 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.4192 0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7569 -0.8136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 -1.5795 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 -2.3536 1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 2.6451 0.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8753 2.6605 0.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 2 8 2 0 3 9 1 0 3 1 1 0 4 9 1 0 4 2 1 0 4 10 1 1 5 11 1 0 6 12 2 0 7 6 1 0 7 13 2 0 8 6 1 0 9 7 1 0 10 5 1 0 M RAD 1 5 2 M END
75,263,491
8.563864
-6.842882
-2.251856
-11.159389
-7.279046
3.880344
-18,532.166881
3,899,194
O=C(O)[C@@H]1CO[C@@H]2[C@H](N1)[C@H]2C(F)(F)F
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 -1.4658 0.6862 0.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 1.4146 -0.2814 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8729 -1.3307 -0.5845 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1740 -0.2442 0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0196 -1.1853 0.6685 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6990 2.9259 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 -2.4729 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -2.8100 0.4757 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -3.5728 -1.2143 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 -2.1716 -1.5550 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 1.1597 0.1201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 3.4544 -0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 3.6185 -0.7306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2917 -0.7280 0.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 2 1 1 0 3 4 1 0 3 5 1 0 4 5 1 0 2 6 1 1 6 12 2 0 3 7 1 1 7 8 1 0 9 7 1 0 10 7 1 0 4 11 1 6 13 6 1 0 14 1 1 0 5 14 1 6 M END
75,263,497
1.707021
-0.893179
1.280504
-7.058633
-0.258508
6.800125
-23,169.372422
3,899,195
O=C(O)[C@H]1C[C@H](C(F)(F)F)CCN1
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 0.6449 1.3004 -0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 0.2187 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 0.0856 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6110 1.4471 -0.0303 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3372 -0.9966 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0335 -0.8594 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 2.4894 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9701 3.6971 -0.6892 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 2.1584 -1.8090 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6481 2.6475 0.2199 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8316 -1.0561 -0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -0.9544 2.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 -0.6902 3.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 11 1 0 3 5 1 0 4 3 1 0 5 6 1 1 6 12 2 0 6 13 1 0 4 7 1 6 7 10 1 0 8 7 1 0 9 7 1 0 11 5 1 0 M END
75,263,499
-1.186849
-1.103622
-1.252487
-6.522569
-0.106124
6.416445
-21,156.89286
3,899,196
CN1C(=O)N=C(O)[C@@H]2C[C@H](N)CN[C@H]21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 3.0792 4.1699 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1547 1.4365 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 3.9260 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9043 2.7379 0.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6354 1.6136 0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1553 2.8119 1.5682 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7682 0.4273 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 1.7917 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3389 2.5408 0.7685 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 4.0485 1.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 0.5230 1.4088 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7133 2.9421 1.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3067 -0.8097 1.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 1.8727 1.5164 O 0 0 0 0 0 0 0 0 0 0 0 0 4 9 1 1 4 2 1 0 4 3 1 0 5 2 1 1 5 7 1 0 5 6 1 0 7 11 2 0 8 14 2 0 10 3 1 0 6 10 1 6 11 8 1 0 12 8 1 0 12 6 1 0 12 1 1 0 13 7 1 0 M END
75,263,500
7.553505
3.130784
-1.022541
-6.38107
-0.696611
5.684458
-18,577.725711
3,899,197
C/N=C(/O)CN1[N]C(=O)c2ccccc2C1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 4.6541 0.2790 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5188 -0.6964 -0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 -1.5618 -1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.2371 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -1.5049 -2.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6202 0.4748 -2.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3277 0.2993 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0323 -0.5759 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -0.5774 -1.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 1.2897 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7506 -0.5151 -2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6977 -0.6326 -1.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0039 1.3000 -0.9704 N 0 0 0 0 0 2 0 0 0 0 0 0 0.2516 0.5067 -1.8997 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6295 -1.4898 -1.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 2.1264 0.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3436 -1.0926 -3.5067 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 4 2 0 3 2 1 0 5 8 1 0 5 3 2 0 6 14 1 0 6 9 1 0 7 10 1 0 7 4 1 0 8 7 2 0 9 12 2 0 9 15 1 0 10 16 2 0 11 14 1 0 11 8 1 0 13 10 1 0 14 13 1 0 17 11 2 0 M RAD 1 13 2 M END
75,263,528
-1.048742
-1.078245
-1.414115
-10.900881
-8.677711
2.22317
-22,171.731903
3,899,198
O=C1N=N[C@@H](C(=O)OCCO)c2ccccc21
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.4513 0.7851 -0.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -0.5818 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 1.4302 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -1.3115 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9911 4.0323 3.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2465 3.6202 2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 0.7018 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -0.6654 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 1.3173 -0.2554 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1195 -1.4051 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 1.7633 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4305 0.3799 -0.6626 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 -0.8346 -0.4281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 2.9971 3.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 -2.4790 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7240 0.9937 2.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 3.0790 1.2232 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 1 1 0 3 7 2 0 5 14 1 0 6 5 1 0 7 9 1 0 7 8 1 0 8 4 2 0 8 10 1 0 9 11 1 1 10 15 2 0 11 17 1 0 11 16 2 0 12 13 2 0 12 9 1 0 13 10 1 0 17 6 1 0 M END
75,263,876
2.536328
4.731248
-0.187963
-6.220523
-2.642225
3.578297
-22,735.801067
3,899,200
CC/N=C(/O)[C@H]1C=CC(C(F)(F)F)=NC1=O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 4.9965 -4.0924 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 -2.8586 0.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 0.0023 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9353 0.9641 -1.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6666 0.1015 0.4716 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8602 2.0676 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.6847 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 1.5588 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2246 2.9341 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 2.1752 -3.6219 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 3.4171 -3.2581 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 3.9550 -2.3781 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -1.9428 1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 2.3443 -0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 0.0559 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0494 2.0555 1.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 13 1 0 3 5 1 0 4 6 1 0 4 3 2 0 5 8 1 0 5 7 1 1 6 14 2 0 7 13 2 0 7 15 1 0 8 16 2 0 9 12 1 0 9 6 1 0 10 9 1 0 11 9 1 0 14 8 1 0 M END
75,264,017
0.014509
-1.903308
-3.737394
-6.903528
-3.300741
3.602787
-24,702.49253
3,899,201
CCC1=NC(=O)[C@@H]2C(=[SH]C(C)=C2CC)[N]1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 2.5527 0.2130 2.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9409 -1.3319 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 -3.8204 1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -0.6212 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8242 -0.8259 -1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8604 -2.9630 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -1.6229 1.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4571 -0.9462 -0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 -1.1641 0.6972 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4452 -0.0000 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0594 -2.3475 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.1125 -0.9088 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -2.2590 -0.6436 N 0 0 0 0 0 2 0 0 0 0 0 0 3.5550 0.8030 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 -3.8475 0.5006 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 0 5 8 1 0 5 2 1 0 6 3 1 0 7 6 2 0 7 4 1 0 8 12 2 0 8 13 1 0 9 7 1 6 10 9 1 0 11 15 2 0 11 9 1 0 12 10 1 0 13 11 1 0 14 10 2 0 15 6 1 0 M RAD 1 13 2 M END
75,264,063
-0.427206
-2.456563
2.86433
-6.160658
-2.302083
3.858574
-27,497.262989
3,899,203
CSC1=NC(=O)C2=C[C@H](F)C=CC2=N1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 4.2984 -0.4344 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4034 4.5427 4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2074 4.2194 3.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 2.3167 5.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2006 3.6740 5.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3273 1.9990 3.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6829 2.9460 3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 0.6611 3.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 1.4152 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 3.5568 6.9804 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 2.6705 1.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 0.4595 1.9963 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2288 -0.1965 4.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 1.2363 -0.4034 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 5 1 0 3 2 2 0 4 5 1 0 5 10 1 1 6 4 2 0 7 3 1 0 7 6 1 0 8 6 1 0 8 13 2 0 9 11 1 0 9 12 2 0 11 7 2 0 12 8 1 0 14 9 1 0 M END
75,264,324
-0.108102
3.253497
-0.239433
-6.827337
-3.357885
3.469452
-28,024.654383
3,899,204
CCCOCC1=NC(=O)C2=C[C@H](F)C=CC2=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 4.8926 3.1114 -0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 1.7596 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8251 3.8285 1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4871 3.7529 1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9915 1.0837 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0033 1.5727 2.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 1.3711 2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7065 2.6772 2.0409 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6593 1.4942 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8263 2.5690 2.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9564 1.3742 2.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9544 0.3493 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7918 3.1304 2.7954 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5257 2.5236 2.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5513 0.3571 3.4177 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5680 -0.5521 4.0207 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 1.9072 1.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 5 1 0 3 4 2 0 3 8 1 0 4 10 1 0 5 17 1 0 6 9 2 0 8 6 1 0 8 13 1 1 9 12 1 0 10 14 2 0 10 9 1 0 11 7 1 0 11 15 2 0 12 16 2 0 14 11 1 0 15 12 1 0 17 7 1 0 M END
75,264,325
1.408768
2.609257
-3.306744
-6.742981
-3.51299
3.229991
-22,444.907195
3,899,205
OC[C@@H]1CCCN1[C](O)[N]c1cccnc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -3.4494 -4.2738 -3.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3880 0.6544 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 -3.3415 -2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6076 -0.4122 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8658 -4.0371 -4.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0132 0.3021 0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -2.0692 -3.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9011 0.3322 -2.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 -2.1847 -2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2070 -0.6240 -1.7995 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9746 -0.6073 -0.6223 C 0 0 0 0 0 3 0 0 0 0 0 0 -2.1213 -2.9538 -4.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 -1.2418 -1.4174 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3169 -0.3762 -0.6488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8240 0.0292 -3.9995 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 0.0107 0.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 6 1 0 4 2 1 0 5 1 1 0 7 9 2 0 10 8 1 6 9 3 1 0 9 13 1 0 10 4 1 0 10 14 1 0 11 13 1 0 11 16 1 0 12 5 2 0 12 7 1 0 14 11 1 0 14 6 1 0 15 8 1 0 M RAD 2 11 2 13 2 M END
75,264,668
-2.309787
1.756555
2.4933
-5.621872
-0.288441
5.333431
-20,214.760931
3,899,209
C/N=C(O)\C=C\c1ccccc1Br
RDKit 3D 13 13 0 0 0 0 0 0 0 0999 V2000 2.6037 -2.1554 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -1.7588 -5.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.7904 -6.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -1.3911 -4.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 0.5408 -6.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 0.3180 -2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.4101 -1.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -0.0538 -4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5757 0.8939 -5.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 0.0172 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 2.7623 -4.6463 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6055 -0.7122 0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4064 1.3676 -0.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 2 4 2 0 3 5 2 0 3 2 1 0 4 8 1 0 5 9 1 0 6 7 2 0 7 10 1 0 8 6 1 0 9 11 1 0 9 8 2 0 10 13 1 0 10 12 2 0 M END
75,265,119
0.390006
-2.341855
-4.343932
-6.400118
-1.904797
4.495321
-84,107.803839
3,899,211
O/C(=N/CC[N]C1=CN=CCN1)[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.8993 -1.3161 4.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -2.3699 5.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2650 6.4298 7.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5977 5.3356 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 3.8979 3.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 2.4326 3.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 6.4369 5.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -0.2111 4.8475 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9398 5.3017 4.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0738 1.0176 5.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3188 6.9761 6.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 4.7798 5.7475 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 4.8943 3.7641 N 0 0 0 0 0 2 0 0 0 0 0 0 0.9931 2.1465 4.7414 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -1.6384 6.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5580 -0.9145 5.9482 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 0.8577 6.4866 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 1 0 2 15 1 0 4 3 1 0 5 6 1 0 5 13 1 0 6 14 1 0 7 11 1 0 8 10 1 1 8 16 1 0 9 7 2 0 9 12 1 0 10 17 1 0 11 3 2 0 12 4 1 0 13 9 1 0 14 10 2 0 16 15 1 0 M RAD 1 13 2 M END
75,265,244
-1.624401
-8.783589
0.715391
-4.854511
-0.696611
4.1579
-21,615.112078
3,899,213
OC1=N[C@H](c2ccccn2)N[C@H]2C=CS[C@@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -1.8922 0.7277 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 -0.4831 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1193 1.8280 0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9109 3.2833 2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1315 -0.5346 0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 4.4895 2.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5051 3.2242 1.8796 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2697 1.6770 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 4.6723 1.9051 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2061 2.8164 -0.1485 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9389 4.9227 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 0.5137 0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5281 2.7747 0.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 4.0983 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 6.1399 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 5.8041 1.7818 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 5 2 1 0 6 4 2 0 7 9 1 0 7 4 1 0 8 3 2 0 8 12 1 0 10 14 1 0 10 8 1 1 10 13 1 0 11 15 1 0 11 9 1 0 12 5 2 0 7 13 1 6 14 11 2 0 9 16 1 6 16 6 1 0 M END
75,265,530
-0.643744
-1.900185
3.284811
-5.798746
-0.745592
5.053154
-28,936.81742
3,899,214
CCCC1=NC(=O)C2=C[C@H](F)C=CC2=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.0527 -0.6093 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.7484 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 -1.1775 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 1.3045 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2325 1.2655 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6434 -1.2080 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4048 0.0576 0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2972 -1.2420 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5162 -0.0073 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -1.2657 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -2.5233 1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4814 0.1438 1.5573 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -0.0105 0.8347 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1360 -2.4360 1.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1071 -3.5925 1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 10 1 0 4 5 2 0 5 9 1 0 6 8 2 0 7 4 1 0 7 6 1 0 7 12 1 1 8 11 1 0 9 13 2 0 9 8 1 0 10 14 2 0 11 15 2 0 13 10 1 0 14 11 1 0 M END
75,265,541
0.646326
4.4652
-1.804151
-6.732097
-3.387817
3.344279
-19,328.861603
3,899,218
O=C1[C@H]2C(O)=NC(O)=N[C@H]2O[C@H]2CCCC[C@H]12
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -2.4862 0.5940 0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9776 0.1504 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 1.0580 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 -0.9220 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -0.0316 0.3204 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6207 -0.4360 -1.0833 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2444 -0.3410 -0.7505 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3418 0.2669 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 -1.3325 -0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4982 -0.9603 -1.9763 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1001 -2.6338 -1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 -2.3992 -0.7129 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 -2.0182 -2.6489 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8654 0.9155 1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7310 -1.0329 1.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7176 -3.6709 -2.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 -1.4628 -1.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 2 1 0 5 8 1 0 5 3 1 6 6 4 1 1 6 5 1 0 7 9 1 1 7 8 1 0 8 14 2 0 9 15 1 0 10 17 1 1 10 7 1 0 11 12 1 0 12 9 2 0 13 11 2 0 13 10 1 0 16 11 1 0 17 6 1 0 M END
75,265,685
-2.216543
3.118323
1.954195
-6.713049
-1.746971
4.966078
-22,802.746835
3,899,219
CCC1=C(C)[SH]=C2[N]C(C3CC3)=NC(=O)[C@H]21
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 2.5125 -1.7995 -3.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5754 -2.7900 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -1.2023 -2.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 2.3621 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5035 3.3232 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -1.8815 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 1.8226 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -1.1991 -0.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6242 -0.4599 -0.5664 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1114 1.1858 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3872 0.9934 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3605 -0.5274 0.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3106 1.6223 -0.4158 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 0.1946 1.5337 N 0 0 0 0 0 2 0 0 0 0 0 0 2.0268 1.5063 -1.9304 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -1.6460 1.7053 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 3 8 1 0 4 5 1 0 4 7 1 0 5 7 1 0 6 2 1 0 6 16 1 0 9 8 1 1 8 6 2 0 9 12 1 0 10 7 1 0 10 14 1 0 11 9 1 0 11 13 1 0 12 14 1 0 12 16 2 0 13 10 2 0 15 11 2 0 M RAD 1 14 2 M END
75,265,982
0.037982
-3.128374
0.603271
-6.108956
-2.261266
3.84769
-28,533.312048
3,899,223
O/C(Cc1ccc(F)cc1)=N/[C@@H]1CCNN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.1437 3.2274 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 2.6884 -1.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4710 3.5155 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 2.9670 -2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 2.3391 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 2.5625 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 2.5151 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2273 2.8106 -0.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 3.3786 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9463 2.2533 -1.4316 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1880 3.6191 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 3.6488 -1.4971 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 1.8150 -1.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3336 3.5236 -1.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 1.9387 -0.3991 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 4.8789 -0.2802 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 3 1 2 0 4 2 1 0 4 9 2 0 5 6 1 0 5 10 1 0 6 13 1 0 8 7 1 0 8 1 1 0 9 3 1 0 10 14 1 1 10 15 1 0 11 16 1 0 11 7 1 0 12 9 1 0 13 15 1 0 14 11 2 0 M END
75,266,073
2.810609
-1.517898
-0.468627
-6.013716
-0.870764
5.142952
-20,867.159567
3,899,224
C/N=C(/O)[C@H](C)/N=C(O)\C=C\c1ccccc1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.8967 -0.6400 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 1.8711 -2.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0121 -0.7687 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8664 0.1350 1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8761 -1.2999 -0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 0.5047 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6055 -0.9297 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1290 0.4181 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9227 0.1648 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 0.7504 -0.2061 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4405 -0.0137 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 0.6467 1.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4636 1.8432 -0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 2.3136 -1.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 0.8646 1.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6356 0.9051 3.2056 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 2.2770 0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 1 2 14 1 0 3 4 2 0 4 6 1 0 5 7 2 0 5 3 1 0 7 11 1 0 9 8 2 0 9 12 1 0 10 15 1 0 11 8 1 0 11 6 2 0 12 16 1 0 13 10 1 0 13 17 1 0 14 13 2 0 15 12 2 0 M END
75,266,241
7.614931
-4.438701
1.514555
-5.991947
-2.187795
3.804152
-20,814.640561
3,899,225
C/N=C(/O)C1=CC(=O)N=C2C=CC=C[C@H]12
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -4.5025 2.4837 7.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2099 1.0891 2.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 1.6884 2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 1.5313 3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 2.7670 2.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 4.7407 5.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 2.5987 4.4071 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4569 3.5099 5.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 3.3919 3.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 5.2404 5.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8269 2.9678 5.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2924 2.5238 6.4306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 4.5597 4.2941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 6.2351 5.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6450 2.9106 4.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 2 1 0 3 5 2 0 7 4 1 6 5 9 1 0 7 8 1 0 8 11 1 0 8 6 2 0 9 13 2 0 9 7 1 0 10 6 1 0 10 14 2 0 11 12 2 0 12 1 1 0 13 10 1 0 15 11 1 0 M END
75,266,242
0.175214
-4.123865
-2.679612
-6.702164
-2.737465
3.964699
-18,641.465197
3,899,228
Cc1nn(C)c(C)c1/C=C/C(=O)N(C)C
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.6840 0.9004 0.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9638 -1.5087 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9716 -3.1966 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 -5.5025 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2803 1.5222 -0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9285 -2.1004 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 -2.4162 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0475 0.5015 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8880 -0.5703 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -0.8017 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 -3.8399 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 1.4351 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0292 -4.1502 0.8934 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0884 0.7673 -0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -4.7149 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 4 13 1 0 5 14 1 0 6 7 2 0 8 1 1 0 9 14 1 0 9 10 2 0 10 6 1 0 10 8 1 0 11 7 1 0 11 13 1 0 12 8 2 0 13 3 1 0 14 12 1 0 15 11 2 0 M END
75,266,246
0.523962
1.890406
0.304475
-5.668132
-0.857159
4.810973
-18,201.141014
3,899,229
C/C=C/C=C/C(O)=N\[C@@H](C)c1ccccn1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 8.9119 6.6494 1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 -1.4601 -0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7423 5.5671 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6153 4.2561 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4524 3.2331 -0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3983 -3.1610 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5484 -2.6646 2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5410 -2.5034 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3017 1.9162 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8339 -1.5215 2.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8894 -0.6151 -0.0118 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8511 -1.3680 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1430 0.8780 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0031 -0.8776 2.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5693 -0.2548 -1.2585 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6659 1.1732 -2.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 11 2 1 6 3 4 2 0 3 1 1 0 5 9 2 0 5 4 1 0 6 7 2 0 7 10 1 0 8 12 2 0 8 6 1 0 11 12 1 0 12 14 1 0 13 15 2 0 13 9 1 0 14 10 2 0 15 11 1 0 16 13 1 0 M END
75,266,250
2.091431
2.444069
1.605494
-6.106235
-1.499347
4.606887
-18,767.699445
3,899,231
C/C=C/C=C/C(O)=N\CCc1ccccn1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.6162 -1.6589 4.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 -1.6311 4.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -1.2880 3.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1879 -1.2690 3.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8017 2.9305 -3.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 3.0744 -3.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4529 2.0058 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 -0.9058 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 0.2523 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7585 2.2801 -2.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 0.7810 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 1.2494 -1.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3194 -0.8976 2.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 1.3896 -1.8297 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0324 -0.2018 1.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 -1.7362 2.9444 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 6 2 0 5 7 1 0 6 10 1 0 7 12 2 0 8 4 2 0 9 11 1 0 10 14 2 0 11 15 1 0 12 14 1 0 12 9 1 0 13 8 1 0 13 16 1 0 15 13 2 0 M END
75,266,260
-3.436996
0.028689
-0.024168
-6.062697
-1.450367
4.61233
-18,767.657729
3,899,233
CCOc1ccc(/C=C/[C]([NH])O)cc1OCC
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 3.6385 -0.5946 -2.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6080 -0.9342 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 -1.5058 -2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7418 -1.0776 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5675 -5.6405 -1.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 -6.3222 -1.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -4.6682 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2594 -6.1849 -1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2198 -3.8997 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 -5.2715 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -3.3149 -1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -2.9234 -1.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1914 -7.3323 -1.3483 C 0 0 0 0 0 3 0 0 0 0 0 0 11.0206 -8.4328 -0.7295 N 0 0 0 0 0 2 0 0 0 0 0 0 12.3940 -7.1573 -1.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -2.4001 -1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4337 -1.5809 -1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 1 1 0 3 16 1 0 5 10 2 0 6 8 2 0 7 11 2 0 7 5 1 0 8 13 1 0 10 6 1 0 10 9 1 0 11 12 1 0 12 9 2 0 12 17 1 0 13 15 1 0 13 14 1 0 16 11 1 0 17 4 1 0 M RAD 2 13 2 14 2 M END
75,266,278
-1.709582
5.347322
-1.996538
-5.861332
-1.602751
4.258582
-21,387.946796
3,899,234
CCOc1cc(/C=C/[C]([NH])O)ccc1OC
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 3.5609 -3.0934 0.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7284 -5.0706 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -3.8703 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5321 -0.8670 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3462 1.2792 0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6215 -2.2563 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3602 2.1152 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3009 -0.9412 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3807 -0.1780 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5508 -2.9990 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 -2.3222 -0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 3.5860 0.2684 C 0 0 0 0 0 3 0 0 0 0 0 0 5.7218 4.4225 -0.4027 N 0 0 0 0 0 2 0 0 0 0 0 0 7.3041 4.1005 1.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 -4.3507 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3198 -3.0019 -0.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 6 4 2 0 7 12 1 0 7 5 2 0 8 9 2 0 9 5 1 0 9 4 1 0 10 6 1 0 11 8 1 0 11 10 2 0 12 13 1 0 12 14 1 0 15 10 1 0 15 2 1 0 16 11 1 0 16 3 1 0 M RAD 2 12 2 13 2 M END
75,266,280
1.522761
-6.984173
2.18699
-5.820515
-1.534722
4.285793
-20,318.113715
3,899,236
Cc1ccc(/C=C(\C#N)C(N)=C(C#N)C#N)cc1
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 1.0682 -3.6055 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 -1.6394 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -3.8288 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 -1.1047 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8634 -3.3068 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3243 -1.2518 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 -3.0877 -0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9509 1.1270 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6535 0.7920 -2.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 -3.0113 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0502 -1.9217 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6094 -1.7202 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 0.3469 -1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7823 -0.8338 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2903 -4.1743 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9657 1.7020 -1.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7556 1.1835 -3.1881 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 -1.2327 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 2 10 2 0 4 11 2 0 4 2 1 0 5 3 2 0 6 11 1 0 7 15 3 0 8 16 3 0 8 13 1 0 9 13 1 0 10 3 1 0 10 1 1 0 11 5 1 0 12 6 2 0 12 7 1 0 13 14 2 0 14 12 1 0 14 18 1 0 17 9 3 0 M END
75,266,319
-4.360864
-3.725237
3.774496
-6.454541
-2.966041
3.4885
-20,638.636566
3,899,237
N#CC(C#N)=C(N)/C(C#N)=C/c1ccccc1F
RDKit 3D 18 18 0 0 0 0 0 0 0 0999 V2000 -2.7252 0.3036 -0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7871 -0.3023 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 1.2991 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9062 0.0836 1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 2.8085 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 4.0612 1.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4998 6.1903 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 4.8776 -2.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 1.7457 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 3.8326 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 5.2616 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 1.0913 1.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 4.8353 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 1.4052 2.2195 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 4.3416 2.8903 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 6.9519 -2.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 4.5598 -3.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 5.3417 0.7709 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 1 1 0 3 9 2 0 5 9 1 0 5 10 2 0 6 15 3 0 7 11 1 0 8 11 1 0 9 12 1 0 10 6 1 0 11 13 2 0 12 4 2 0 12 14 1 0 13 10 1 0 13 18 1 0 16 7 3 0 17 8 3 0 M END
75,266,320
-1.222312
-4.915923
2.680916
-6.661347
-2.979647
3.6817
-22,268.827186
3,899,238
Cc1nn(C)c(C)c1/C=C/C(O)=N\C(C)(C)C
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 -0.7372 -3.0002 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 1.2424 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9325 -5.5778 -2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3921 -3.3215 -3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -4.9713 -4.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.3623 3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 -1.6279 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 -2.7701 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 -1.6720 2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2130 0.1478 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -1.1003 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8596 -3.1969 -1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -4.4132 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7273 -3.8939 -2.3707 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 -0.8504 2.9152 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 0.2487 2.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 -2.7391 -1.0786 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 10 1 0 4 13 1 0 5 13 1 0 7 11 1 0 8 7 2 0 9 15 2 0 10 16 1 0 11 9 1 0 11 10 2 0 12 17 1 0 12 8 1 0 13 14 1 0 13 3 1 0 14 12 2 0 16 15 1 0 16 6 1 0 M END
75,266,339
-1.219136
3.751271
3.897337
-5.763371
-1.083013
4.680358
-20,339.873749
3,899,240
CCC1=C(C)[SH]=C2[N]C(C)=NC(=O)[C@H]21
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 1.6594 1.3245 2.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -2.9238 2.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0257 0.6325 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 0.0238 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1557 -1.9612 1.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6184 0.2811 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -0.7251 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2362 -0.0599 0.9770 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3286 0.6859 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3584 -1.0668 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 1.0070 -0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5097 -0.8932 0.4681 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3565 1.0411 -1.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -2.5375 1.8234 S 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 4 7 1 0 4 1 1 0 5 2 1 0 6 12 1 0 7 5 2 0 8 10 1 0 8 7 1 6 9 8 1 0 10 14 2 0 11 9 1 0 11 6 2 0 12 10 1 0 13 9 2 0 14 5 1 0 M RAD 1 12 2 M END
75,266,354
-0.665848
-1.368353
3.4615
-6.174263
-2.291199
3.883065
-26,427.490136
3,899,242
CC[C@@H](C)/N=C(O)\C=C\c1cnn(C)c1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.2997 1.9290 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 0.4920 2.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1631 8.8826 3.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 1.0525 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 4.2218 1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2081 3.2001 1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 5.9653 3.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 6.5748 2.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9480 1.3668 1.2336 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0651 5.4958 2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2680 1.9177 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5598 7.2044 3.7343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 1.0949 0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 7.5618 2.9113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 1.5818 0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 1 0 5 6 2 0 5 10 1 0 7 12 2 0 8 10 2 0 8 14 1 0 9 2 1 1 10 7 1 0 11 6 1 0 13 11 2 0 13 9 1 0 14 3 1 0 14 12 1 0 15 11 1 0 M END
75,266,381
2.65168
4.725571
1.009225
-5.967457
-1.249003
4.718454
-18,200.109271
3,899,243
CC/N=C(O)\C=C\c1nc2ccccc2o1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.4443 -3.5341 1.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4314 -2.3355 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2392 0.4182 -4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1114 1.8213 -4.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4639 -0.3944 -3.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2009 2.4679 -3.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 -0.2572 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 0.8397 -0.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5468 0.2387 -2.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 1.6391 -2.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4199 -0.2131 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 0.7731 -1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5532 -1.1015 1.3682 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6451 -0.2751 -2.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 0.9478 1.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4768 1.9836 -2.0272 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 2 1 1 0 3 4 2 0 3 5 1 0 4 6 1 0 5 9 2 0 6 10 2 0 7 11 1 0 8 7 2 0 9 14 1 0 10 9 1 0 10 16 1 0 11 13 2 0 11 15 1 0 12 8 1 0 14 12 2 0 16 12 1 0 M END
75,266,414
2.953475
0.881195
-2.253066
-6.277667
-2.236776
4.040891
-19,712.595789
3,899,245
CC/N=C(/O)C1=NC(=O)[C@H]2C=CC=CC2=C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.0345 3.4496 1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 2.1710 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 -4.2255 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9686 -4.6044 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 -2.9311 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 -3.6656 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 -0.5997 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7994 -1.8847 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3479 -2.2116 -1.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7798 0.3126 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5167 -1.3039 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9817 1.7463 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 2.4996 1.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5389 -0.0094 -1.1311 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3214 -1.6864 -2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1676 2.2467 -0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 2 0 4 3 1 0 9 6 1 1 6 4 2 0 8 7 2 0 8 5 1 0 9 8 1 0 10 12 1 0 10 7 1 0 11 9 1 0 11 14 1 0 12 13 2 0 13 2 1 0 14 10 2 0 15 11 2 0 16 12 1 0 M END
75,266,423
-4.594934
-5.760508
1.632041
-6.326647
-3.191895
3.134752
-19,711.700929
3,899,246
COCCNC[C@@H]1CNN[C@@H]1c1ccccc1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.7304 2.2164 2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9171 -4.1644 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0810 -3.7589 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7163 -4.2239 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0430 -3.4135 1.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 -3.8781 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3817 1.8159 2.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 1.9072 1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 -0.5878 3.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3530 -1.4402 4.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8412 -3.4623 2.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8945 -1.5515 4.1165 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7627 -3.0819 3.7998 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6134 0.7946 3.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6269 -2.7065 5.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8350 -3.7192 4.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 2.1466 3.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 2 3 2 0 2 4 1 0 3 5 1 0 4 6 2 0 5 11 2 0 6 11 1 0 7 14 1 0 8 7 1 0 8 17 1 0 9 14 1 0 12 9 1 6 10 15 1 0 13 11 1 6 12 10 1 0 13 12 1 0 13 16 1 0 16 15 1 0 M END
75,266,458
-2.316292
1.25038
-2.187418
-5.651805
-0.168711
5.483094
-20,338.679973
3,899,247
CC(C)NC[C@@H]1CNN[C@@H]1c1ccccc1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 4.5625 0.9755 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0012 0.4651 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1425 -3.6111 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 -3.1166 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -4.3112 -2.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8321 -3.3226 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -4.5118 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 -2.1109 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 -4.4395 0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5726 -0.0815 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -4.0170 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 -3.3715 1.0259 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0208 -4.2107 1.1156 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4864 -1.2871 0.3798 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -5.6892 1.2213 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4759 -5.6279 1.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 3 4 2 0 4 6 1 0 5 3 1 0 5 7 2 0 7 11 1 0 8 14 1 0 12 8 1 6 9 12 1 0 9 15 1 0 10 2 1 0 10 1 1 0 10 14 1 0 11 6 2 0 13 11 1 6 12 13 1 0 13 16 1 0 15 16 1 0 M END
75,266,459
0.074402
1.46861
-1.283378
-5.874938
-0.204085
5.670853
-18,292.395983
3,899,248
COC(=O)/C(C#N)=C/c1cc(C)ccc1OC
RDKit 3D 17 17 0 0 0 0 0 0 0 0999 V2000 0.5553 0.0029 1.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6360 2.2793 -1.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4089 -4.5491 1.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 1.4635 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 1.7613 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 -0.4931 1.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3847 -1.0656 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -2.8712 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 0.3331 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 -0.2347 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 -2.2040 1.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.9236 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9990 -2.7961 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9282 -3.4129 2.8449 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8905 -2.3377 0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4885 1.1473 -0.9584 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1246 -3.9086 1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 3 17 1 0 4 9 2 0 5 12 2 0 5 4 1 0 7 11 2 0 8 14 3 0 9 6 1 0 9 1 1 0 10 7 1 0 10 6 2 0 11 8 1 0 12 10 1 0 13 11 1 0 13 17 1 0 15 13 2 0 16 12 1 0 M END
75,266,477
-0.181984
3.861212
-2.69473
-6.114398
-2.263987
3.850411
-21,323.162422
3,899,250
C/N=C(O)\C=C\c1cc(C)ccc1OC
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.5018 0.5421 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -5.9779 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8962 1.2927 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7319 1.5984 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 -2.1509 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 1.5298 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2105 -3.3839 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6671 -0.7564 0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 0.4608 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -0.8749 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 0.3041 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9932 -4.6308 0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6457 -5.7951 -0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2437 -4.5206 0.8254 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 0.1471 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 3 15 1 0 4 9 2 0 5 7 2 0 6 11 2 0 6 4 1 0 7 12 1 0 9 8 1 0 9 1 1 0 10 5 1 0 10 8 2 0 11 10 1 0 12 14 1 0 13 12 2 0 15 11 1 0 M END
75,266,496
-1.476344
5.904802
0.006768
-5.809631
-1.583703
4.225928
-18,271.547532
3,899,252
[NH][C](O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0681 -0.5978 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 0.3291 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 0.4444 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -2.0803 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 0.6811 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 -0.7327 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2119 -1.9700 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 0.3290 -0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -0.9098 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 0.4819 -0.9653 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.7518 1.5502 -1.2064 N 0 0 0 0 0 2 0 0 0 0 0 0 2.4849 -3.2439 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8063 -0.6081 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -4.2546 0.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -3.2513 -0.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6172 1.3240 -0.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6848 -0.7324 -0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 2 1 2 0 3 6 2 0 5 17 1 0 6 1 1 0 6 7 1 0 7 4 2 0 7 12 1 0 8 3 1 0 8 9 2 0 9 4 1 0 10 11 1 0 10 13 1 0 12 14 1 0 15 12 2 0 16 5 1 0 16 8 1 0 17 9 1 0 M CHG 2 12 1 14 -1 M RAD 2 10 2 11 2 M END
75,266,500
7.457139
2.77491
-0.392252
-6.52529
-2.745629
3.779661
-23,710.437701
3,899,254
Cn1cc(/C=C/C(O)=N\CC(F)(F)F)cn1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9927 -3.1053 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3595 1.2820 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7046 1.1600 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 0.3648 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 -1.1517 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4297 1.1079 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 0.2195 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 2.2991 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3790 1.1055 -2.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0049 2.1641 -3.2195 F 0 0 0 0 0 0 0 0 0 0 0 0 9.9795 -0.0128 -3.1578 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1065 1.1035 -3.1340 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8342 2.3008 -0.6144 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -0.7924 0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3356 -1.7060 0.3669 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1378 3.5220 0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 3 2 2 0 4 7 1 0 4 14 2 0 5 15 1 0 6 13 1 0 7 5 2 0 8 3 1 0 8 16 1 0 9 6 1 0 10 9 1 0 11 9 1 0 12 9 1 0 13 8 2 0 14 15 1 0 15 1 1 0 M END
75,266,546
-2.85946
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3.281316
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3,899,255
CCc1oc2ccccc2c1/C=C/[C]([NH])O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.6134 -0.8993 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -0.2450 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3212 -1.5324 -5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -2.8105 -5.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -0.3963 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -2.9863 -3.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 1.7741 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 2.6654 -3.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7288 -0.5438 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4717 0.3348 -2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 -0.4910 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4338 -1.8396 -2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 4.1234 -2.9608 C 0 0 0 0 0 3 0 0 0 0 0 0 4.3904 4.7233 -1.9638 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3616 4.9095 -3.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0275 -1.8036 -1.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 3 5 1 0 4 6 1 0 5 9 2 0 6 12 2 0 8 13 1 0 8 7 2 0 9 12 1 0 9 10 1 0 10 7 1 0 10 11 2 0 11 2 1 0 12 16 1 0 13 15 1 0 13 14 1 0 16 11 1 0 M RAD 2 13 2 14 2 M END
75,266,547
-1.149495
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4.478994
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CN(C)C(=O)C1=CC(=O)[C@H]2C=CC=CC2=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.0742 4.8796 -3.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 3.6931 -5.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 2.4666 1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 2.8860 0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0964 2.0113 1.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 2.9255 -0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9381 2.1477 -0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 1.8593 0.5044 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1714 2.5494 -0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 2.5233 -1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 1.9628 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 2.6370 -2.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9007 2.7754 -1.7895 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 3.6634 -3.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7695 1.8077 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 1.7709 -3.2219 O 0 0 0 0 0 0 0 0 0 0 0 0 2 14 1 0 3 5 2 0 4 3 1 0 6 4 2 0 7 11 1 0 8 11 1 0 8 5 1 1 9 6 1 0 9 8 1 0 10 7 2 0 11 15 2 0 12 10 1 0 13 10 1 0 13 9 2 0 14 1 1 0 14 12 1 0 16 12 2 0 M END
75,266,556
-4.601666
2.559069
-0.490363
-6.147052
-2.702091
3.444961
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3,899,257
CN(C)C(=O)C1=NC(=O)[C@H]2C=CC=CC2=C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.1858 -0.2657 -1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.3419 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 7.0002 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 7.2631 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8962 5.7471 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 6.2507 -1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2839 3.3864 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 4.6266 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6497 4.8283 -1.6596 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2525 2.3810 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 3.8300 -1.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 1.0483 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.5596 -0.7895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -0.1123 -0.3135 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6113 4.1081 -1.2974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 1.0912 1.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 5 2 0 4 3 1 0 9 6 1 1 6 4 2 0 7 10 1 0 8 5 1 0 8 7 2 0 9 11 1 0 9 8 1 0 10 12 1 0 11 13 1 0 12 16 2 0 13 10 2 0 14 12 1 0 14 2 1 0 15 11 2 0 M END
75,266,561
2.440219
0.862836
-2.780754
-5.962014
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3.213665
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3,899,258
C#CC/N=C(/O)CN1CCC(O)=NC1=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 8.5926 1.6313 -2.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 1.7063 -2.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 1.1963 2.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 1.7726 -2.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 1.3290 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 0.0048 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 -0.0357 3.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -0.2679 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0433 -1.1427 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 0.4692 -2.5349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -1.0975 2.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3393 0.0403 0.9831 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 -0.0312 4.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -1.4527 -1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -2.2267 1.0707 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 4 1 0 3 7 1 0 4 10 1 0 5 3 1 0 6 12 1 0 7 13 1 0 8 14 1 0 8 6 1 0 9 11 1 0 10 8 2 0 11 7 2 0 12 5 1 0 12 9 1 0 15 9 2 0 M END
75,266,584
-0.591228
7.211606
4.710671
-6.408281
-1.317031
5.09125
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3,899,259
O=C(CN1CCC(O)=NC1=O)N1CCCC1
RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.6498 1.5954 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 2.9223 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 0.8348 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4762 0.6603 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7110 2.4768 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 0.3071 0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 1.0673 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2035 2.1300 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8012 0.5170 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 2.6571 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2222 2.9390 1.1603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3835 1.1732 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 1.3986 -0.3197 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 2.4770 2.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9968 -0.5100 0.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3440 3.5232 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 1 1 0 3 8 1 0 5 12 1 0 5 2 1 0 6 3 1 0 7 13 1 0 7 9 1 0 8 14 1 0 9 12 1 0 9 15 2 0 10 11 1 0 11 8 2 0 12 4 1 0 13 6 1 0 13 10 1 0 16 10 2 0 M END
75,266,587
-1.59914
-3.052435
-1.688075
-6.130725
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5.360643
-21,225.944176
3,899,262
CO/N=C(O)\C=C\c1ccc([N+](=O)[O-])cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 1.9690 -0.3934 3.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0002 -1.2486 -2.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 -0.3924 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -0.7544 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3760 -1.3131 -2.6495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -0.4514 -0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 -0.4517 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4405 -0.7932 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2076 -0.9126 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -0.4037 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -0.3887 1.0642 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6636 -0.9738 -1.7891 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -0.3940 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0875 -1.3856 -2.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3738 -0.6097 -0.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -0.5454 2.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 2 0 4 7 2 0 5 2 1 0 5 9 2 0 6 3 2 0 7 10 1 0 8 4 1 0 8 3 1 0 9 6 1 0 10 11 2 0 11 16 1 0 12 9 1 0 12 15 1 0 13 10 1 0 14 12 2 0 16 1 1 0 M CHG 2 12 1 15 -1 M END
75,266,647
-2.806929
1.086712
0.431615
-6.206917
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3.341558
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3,899,263
CO/N=C(O)\C=C\c1ccccc1Cl
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 2.5988 3.0465 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 0.2884 -2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3200 -0.8886 -3.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6849 0.2416 -2.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6959 -2.1050 -3.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8432 -1.0145 -0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4344 -0.0412 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0298 -0.9704 -1.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 -2.1369 -2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2486 -0.1582 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 -3.7161 -1.9932 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 0.8056 1.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6697 -1.3843 0.9984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 2.0478 1.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 2 0 3 2 1 0 4 8 1 0 5 9 1 0 6 7 2 0 7 10 1 0 8 6 1 0 9 11 1 0 9 8 2 0 10 13 1 0 10 12 2 0 14 12 1 0 14 1 1 0 M END
75,266,649
3.257752
1.133886
-1.185919
-5.866775
-1.883028
3.983747
-28,637.08805
3,899,264
CO/N=C(O)\C=C\c1ccc(C)c(Cl)c1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.1923 0.0538 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7488 -3.4923 -3.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -1.1381 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -1.2187 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9109 -0.1622 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6147 -1.1273 -1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 0.9938 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -0.0047 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4697 -0.1472 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5387 1.0528 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 -1.0850 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 2.5180 1.0532 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7613 -1.8082 -2.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7976 -0.1994 -0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9339 -2.5781 -3.2438 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 8 2 0 4 3 1 0 4 9 2 0 5 9 1 0 6 5 2 0 7 10 2 0 8 1 1 0 8 10 1 0 9 7 1 0 10 12 1 0 11 6 1 0 11 14 1 0 13 11 2 0 15 13 1 0 M END
75,266,650
-2.403968
-1.742708
0.709862
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3.96742
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3,899,265
CCOc1ccc(/C=C/C(O)=N\OC)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.0263 -0.1645 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9446 0.8953 -4.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 0.0170 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5344 -0.4826 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -2.7991 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5351 -2.0079 -1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 -0.2748 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0121 -2.6094 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4184 -1.1565 -1.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1405 -1.7449 -0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 -1.3417 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8088 -1.5045 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6252 -0.8752 -2.6949 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3480 -2.6120 -1.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9703 0.1637 -3.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -1.2465 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 16 1 0 3 1 1 0 4 10 2 0 4 7 1 0 5 8 2 0 6 10 1 0 7 11 2 0 9 6 2 0 10 5 1 0 11 8 1 0 11 16 1 0 12 9 1 0 12 14 1 0 13 12 2 0 15 13 1 0 M END
75,266,651
-3.989445
1.838578
1.728858
-5.428671
-1.461251
3.96742
-20,317.196999
3,899,266
CO/N=C(O)\C=C\c1ccc(N(C)C)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.4404 1.2737 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -1.0828 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1236 -6.7593 -6.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6516 -0.1312 -2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.3862 -2.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 -1.9020 -4.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 0.3213 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2769 -1.9542 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4871 -3.1618 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -1.4923 -3.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -0.5828 -0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -3.4636 -6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8605 -4.5921 -6.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 -0.1491 0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 -2.4725 -7.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1206 -5.5199 -6.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 3 16 1 0 4 7 2 0 5 8 1 0 6 10 1 0 7 11 1 0 8 11 2 0 9 6 2 0 10 4 1 0 10 5 2 0 11 14 1 0 12 9 1 0 13 12 2 0 13 16 1 0 14 1 1 0 14 2 1 0 15 12 1 0 M END
75,266,653
-0.924009
2.487938
6.044762
-4.998731
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3.766056
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3,899,268
CO/N=C(O)\C=C\c1ccc(C(C)C)cc1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.9217 0.7286 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1998 0.3077 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 4.7575 6.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9698 1.6549 2.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 -0.6797 3.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7827 0.7356 5.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 1.4555 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0848 -0.8737 2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 1.8442 5.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 -0.0384 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1488 0.5871 3.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 0.1859 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.9064 6.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7387 2.8105 7.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6403 0.9203 7.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1135 3.7079 6.3822 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 10 1 0 4 11 2 0 5 11 1 0 6 9 2 0 7 4 1 0 8 5 2 0 9 13 1 0 10 12 1 0 11 6 1 0 12 7 2 0 12 8 1 0 13 14 2 0 13 15 1 0 16 3 1 0 16 14 1 0 M END
75,266,655
-2.407397
-0.383779
-2.809285
-5.624593
-1.613635
4.010958
-19,340.365872
3,899,270
CCOc1ccccc1/C=C/C(O)=N\OC
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 2.9574 0.8183 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7875 -8.4168 -2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 0.4743 -0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 -0.9903 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 0.2596 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -2.1221 -2.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5848 0.3765 -1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -3.2235 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7871 -4.4780 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 -2.0455 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7721 -0.7631 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 -5.5967 -2.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 -6.8494 -2.1663 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5179 -5.3462 -1.8972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5373 -7.0431 -2.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -0.7399 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 1 1 0 4 6 2 0 4 5 1 0 5 7 2 0 6 10 1 0 7 11 1 0 9 12 1 0 9 8 2 0 10 8 1 0 10 11 2 0 11 16 1 0 12 14 1 0 13 12 2 0 15 13 1 0 16 3 1 0 M END
75,266,657
0.648632
4.555341
-0.104374
-5.47221
-1.521116
3.951093
-20,317.102365
3,899,271
CO/N=C(O)\C=C\c1cc(C)ccc1OC
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 0.7068 0.2683 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0692 1.0837 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0705 -7.4031 -0.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 1.3558 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9725 -2.3908 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3008 1.2978 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -3.6245 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.0095 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1924 0.2068 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 -1.1172 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9684 0.0732 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 -4.8457 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8092 -6.0483 -0.0253 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5369 -4.7601 0.5531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3074 -0.0703 -0.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -6.0521 -0.5056 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 16 1 0 4 9 2 0 5 7 2 0 6 11 2 0 6 4 1 0 7 12 1 0 9 8 1 0 9 1 1 0 10 5 1 0 10 8 2 0 11 10 1 0 12 14 1 0 13 12 2 0 15 11 1 0 16 13 1 0 M END
75,266,658
-0.791594
4.410951
0.414106
-5.444998
-1.512953
3.932045
-20,317.120081
3,899,272
CO/N=C(/O)C1=NC(=O)[C@H]2C=CC=CC2=C1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.9034 4.2595 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 -2.2331 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6056 -3.4731 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6820 -1.0435 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 -3.5061 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 0.1878 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2478 -0.9814 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4890 -2.2798 0.6583 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1165 0.1284 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -2.2162 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.3429 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4262 -0.9775 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4787 2.5889 0.4863 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 -3.2277 -0.2654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 1.0712 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7850 2.8547 0.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 3 5 2 0 3 2 1 0 8 5 1 6 6 7 2 0 7 4 1 0 7 8 1 0 9 6 1 0 10 12 1 0 10 8 1 0 11 9 1 0 11 13 2 0 12 9 2 0 13 16 1 0 14 10 2 0 15 11 1 0 16 1 1 0 M END
75,266,659
6.543898
-0.160037
1.738815
-6.092629
-3.08305
3.009579
-20,687.480652
3,899,276
CN(C)C(=O)/C=C/c1ccccc1C#N
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.8687 0.4437 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9107 -0.7423 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0731 5.9820 -2.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 5.8297 -3.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6192 4.9332 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 4.6190 -3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 2.5800 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 2.6689 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 2.3282 -4.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7875 3.7009 -2.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 3.5592 -3.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.5039 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 1.3290 -4.6787 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 0.4349 -0.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9438 1.5366 1.4983 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 5 2 0 4 3 1 0 6 11 1 0 6 4 2 0 7 8 2 0 8 12 1 0 9 11 1 0 10 7 1 0 10 5 1 0 11 10 2 0 12 15 2 0 13 9 3 0 14 12 1 0 14 2 1 0 M END
75,266,690
0.255447
2.805286
-1.131529
-6.459983
-1.942893
4.51709
-17,665.86774
3,899,277
CCC/N=C(O)\C=C\c1ccccc1C#N
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 7.0372 2.0690 2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7368 2.8290 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 7.2943 -3.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6767 7.2130 -4.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4092 6.1399 -2.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 5.9677 -4.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 3.6295 -2.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7273 3.5063 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7748 3.2702 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1614 3.5325 -4.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8960 4.8649 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 4.8005 -3.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 2.2347 -1.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 2.5026 -4.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 2.1050 -0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 1.0797 -1.9319 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 5 2 0 4 3 1 0 6 4 2 0 6 12 1 0 7 8 2 0 8 13 1 0 9 2 1 0 10 12 1 0 11 5 1 0 11 7 1 0 12 11 2 0 13 15 2 0 14 10 3 0 15 9 1 0 16 13 1 0 M END
75,266,693
0.209387
6.609495
-1.00983
-6.601482
-2.3429
4.258582
-18,735.008382
3,899,278
CO/N=C(O)\C=C\c1ccc(C)cc1C
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 0.6129 0.2462 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8085 -2.1158 1.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 0.0407 -4.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8669 0.8334 -0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2433 0.6584 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3681 -0.4724 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -0.1158 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 -0.8719 0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 0.0681 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 -1.0686 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -0.2917 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5952 -0.2707 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3679 -0.2285 -2.4913 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2488 -0.5011 -0.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6218 -0.1352 -3.6777 O 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 4 9 2 0 5 4 1 0 5 11 2 0 6 11 1 0 7 6 2 0 9 1 1 0 9 8 1 0 10 8 2 0 10 2 1 0 11 10 1 0 12 7 1 0 12 14 1 0 13 12 2 0 15 13 1 0 M END
75,266,711
-3.192601
0.793388
1.109995
-5.597382
-1.583703
4.013679
-18,270.659934
3,899,279
COC1CCN(C(=O)[C@H]2C=CC=NC2=O)CC1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.3634 1.3008 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -7.8071 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -6.6051 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1720 -1.2018 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9401 -2.3387 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1013 -8.3749 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6890 -2.4538 1.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5124 -3.5617 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 -1.0524 0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -5.9129 -0.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4715 -6.8512 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -4.6688 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -7.9396 1.2836 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 -3.6483 0.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -6.6524 1.5752 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8941 -4.6454 0.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1089 0.0010 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 2 2 0 3 10 1 0 4 9 1 0 4 7 1 0 5 9 1 0 5 8 1 0 6 13 2 0 10 12 1 1 10 11 1 0 11 13 1 0 11 15 2 0 12 14 1 0 14 8 1 0 14 7 1 0 16 12 2 0 17 1 1 0 17 9 1 0 M END
75,266,714
0.26775
2.01132
-2.180857
-6.653184
-2.337458
4.315726
-21,824.914247
3,899,282
CC(=O)[N]C1=C[C](C(F)(F)F)C=NC1=O
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 3.2981 0.2072 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 1.8537 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2158 3.1032 3.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.0355 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 2.6576 2.4846 C 0 0 0 0 0 3 0 0 0 0 0 0 2.4410 1.4365 1.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 2.0152 3.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9499 3.1392 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 4.4897 2.3622 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5258 2.7223 1.2048 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7021 2.7070 3.3785 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 2.8218 3.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 0.6288 1.0579 N 0 0 0 0 0 2 0 0 0 0 0 0 1.5985 -0.7996 0.0618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.7983 3.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 2 0 2 5 1 0 3 12 2 0 4 14 2 0 4 13 1 0 5 8 1 0 5 3 1 0 6 7 1 0 7 15 2 0 7 12 1 0 8 9 1 0 8 11 1 0 10 8 1 0 13 6 1 0 M RAD 2 5 2 13 2 M END
75,266,795
-1.472945
1.549295
-2.526317
-7.238228
-4.166063
3.072165
-23,600.070973
3,899,284
Cc1nc(/C=C/C(O)=N\C(C)C)cs1
RDKit 3D 14 14 0 0 0 0 0 0 0 0999 V2000 1.4558 -1.4333 0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3382 -3.0046 1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 4.3332 3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2226 0.8791 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.3730 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0931 2.4381 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -1.6298 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 3.4911 2.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8231 1.9501 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3941 -0.7108 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 -1.5540 -0.3864 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 2.5626 1.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 -0.8357 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4306 3.7045 1.5808 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 4 5 2 0 4 9 1 0 6 9 2 0 6 14 1 0 7 2 1 0 8 3 1 0 9 12 1 0 10 11 2 0 10 5 1 0 11 7 1 0 12 8 2 0 13 10 1 0 14 8 1 0 M END
75,266,853
2.514911
3.916153
1.805284
-6.089908
-1.561934
4.527974
-26,459.973907
3,899,285
C/N=C(/O)[C@@H]1C=C2C(=O)CCCC2=NC1=O
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.2162 -1.1764 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 -4.9338 5.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -4.8294 4.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6171 -3.6296 5.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3656 -1.4361 2.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 -2.4811 3.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -1.4250 1.8971 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6072 -3.6435 3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5222 -2.4282 4.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 -1.1597 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3959 -2.6344 1.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9691 -1.0336 -0.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6507 -3.7201 2.7662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2546 -1.4590 5.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 -0.9843 -0.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 -2.6309 1.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 3 2 1 0 5 6 2 0 6 9 1 0 7 11 1 0 7 5 1 0 8 6 1 0 8 3 1 0 9 14 2 0 9 4 1 0 7 10 1 6 11 13 1 0 12 10 2 0 12 1 1 0 13 8 2 0 15 10 1 0 16 11 2 0 M END
75,266,868
1.645143
-1.677919
4.933142
-6.694001
-3.066723
3.627278
-20,722.318114
3,899,286
CC[C@@H](C)/N=C(O)\C=C\c1csc(C)n1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 2.3286 -1.9825 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 0.5230 -3.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3134 -6.0443 -6.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 -0.8151 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 -1.9662 -3.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9501 -1.8276 -3.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7263 -3.1504 -5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -0.6077 -2.7709 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0670 -4.8658 -5.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 -3.0246 -4.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6103 -0.7543 -2.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -0.2492 -2.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5865 -4.0088 -5.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6703 -0.2187 -1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7376 -4.5361 -6.3923 S 0 0 0 0 0 0 0 0 0 0 0 0 8 2 1 6 3 9 1 0 4 1 1 0 5 6 2 0 6 11 1 0 7 10 2 0 8 12 1 0 8 4 1 0 9 13 2 0 10 5 1 0 11 12 2 0 11 14 1 0 13 10 1 0 15 9 1 0 15 7 1 0 M END
75,266,872
2.20832
-3.425385
-2.831071
-6.087187
-1.570097
4.51709
-27,529.763022
3,899,287
Cc1nc(/C=C/C(O)=N\C(C)(C)C)cs1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 3.3556 -3.1122 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2192 5.3238 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 3.4982 -1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0923 3.3040 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1767 -0.3044 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 0.8134 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6146 -2.6259 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -2.7272 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3550 -1.5056 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 2.0319 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 3.7964 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2168 -1.5877 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 3.2536 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0757 1.7906 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4065 -3.8321 1.2827 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 3 11 1 0 5 9 1 0 6 10 1 0 6 5 2 0 8 15 1 0 9 7 2 0 10 14 1 0 11 13 1 0 11 2 1 0 11 4 1 0 12 8 2 0 12 9 1 0 13 10 2 0 15 7 1 0 M END
75,266,874
-2.063642
-4.604688
0.068718
-6.062697
-1.556491
4.506205
-27,529.590044
3,899,288
Cc1nc(/C=C/C(O)=N\CC(C)C)cs1
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.9200 -1.1838 0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2665 -3.3280 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5314 -3.5514 6.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9386 -1.4429 4.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5067 -1.5020 2.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6465 -1.7331 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -1.8687 6.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6196 -2.3053 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -2.8852 6.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 -1.9329 5.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9005 -0.9755 1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7060 -1.0297 1.1391 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8250 -2.5111 5.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8080 -0.3620 0.7298 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 -2.5508 7.6800 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 8 1 0 4 10 1 0 5 4 2 0 7 15 1 0 8 6 1 0 9 3 1 0 9 15 1 0 10 7 2 0 11 5 1 0 12 11 2 0 12 6 1 0 13 10 1 0 13 9 2 0 14 11 1 0 M END
75,266,875
2.05423
-1.024942
4.775387
-6.157936
-1.512953
4.644983
-27,529.623983
3,899,289
COCCC/N=C(O)\C=C\c1csc(C)n1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 14.4911 3.6594 -3.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 1.1185 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8551 0.9204 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0647 2.9379 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6237 2.8957 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 0.7863 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 0.9797 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5863 3.0805 0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9375 3.4331 -2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4495 3.1016 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2010 2.7322 1.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3392 1.8735 1.3352 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6759 3.2985 -1.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7947 3.6352 2.6473 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 1.0318 -1.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9877 3.3210 -0.6180 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 3 7 1 0 3 6 1 0 4 5 2 0 5 11 1 0 6 12 1 0 9 13 2 0 9 16 1 0 10 4 1 0 10 8 2 0 11 14 1 0 12 11 2 0 13 10 1 0 15 2 1 0 15 7 1 0 16 8 1 0 M END
75,266,876
4.376123
1.206491
-0.178087
-6.231407
-1.681664
4.549744
-29,575.789074
3,899,290
C/C(O)=N\c1ccc(/C=C/[C]([NH])O)cc1
RDKit 3D 15 15 0 0 1 0 0 0 0 0999 V2000 1.8139 -1.2599 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.4255 4.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2518 2.5971 3.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 2.2526 5.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2029 -0.0121 3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 2.1722 2.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 1.6342 6.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.4623 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 1.7409 4.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 0.8507 2.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0756 2.2347 7.8635 C 0 0 0 0 0 3 0 0 0 0 0 0 -1.0838 1.8971 9.0938 N 0 0 0 0 0 2 0 0 0 0 0 0 3.3679 0.4650 1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -0.7670 -0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 3.2675 7.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 9 2 0 3 9 1 0 4 7 2 0 5 2 1 0 6 3 2 0 8 13 2 0 9 4 1 0 10 6 1 0 10 5 2 0 11 7 1 0 11 12 1 0 13 10 1 0 14 8 1 0 15 11 1 0 M RAD 2 11 2 12 2 M END
75,266,888
0.224423
-4.319047
-6.781635
-5.80691
-1.610914
4.195996
-18,675.300209
3,899,291
C/N=C(/O)C1=CC(=O)[C@H]2C=CC=CC2=N1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.1460 5.2482 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.0143 2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 0.8805 1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 0.0604 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 1.8853 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 2.6876 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6259 1.0150 1.7334 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2277 2.0952 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6422 3.4505 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0127 1.4906 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0430 4.7107 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 5.4469 0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 3.1687 0.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.8463 3.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 5.0679 -0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 4 2 2 0 5 8 1 0 5 3 2 0 6 10 1 0 7 10 1 0 7 4 1 1 8 7 1 0 9 6 2 0 10 14 2 0 11 12 2 0 11 9 1 0 12 1 1 0 13 9 1 0 13 8 2 0 15 11 1 0 M END
75,266,891
-3.912824
-4.288727
1.318929
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CC/N=C(O)\C=C\c1cccc2cccnc12
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 6.1626 -4.6675 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2050 -3.1401 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 2.9159 -1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6316 5.9473 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 4.1988 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4990 1.8581 -1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8962 5.7613 -1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4048 0.9763 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -0.2862 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 4.8228 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4681 4.4631 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 2.0582 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9208 -1.3398 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 3.3932 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0819 -2.5983 0.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4306 3.6008 -0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7955 -0.9232 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 15 1 0 3 6 2 0 4 10 1 0 5 3 1 0 5 11 2 0 6 12 1 0 7 11 1 0 7 4 2 0 8 9 2 0 9 13 1 0 10 16 2 0 11 14 1 0 12 8 1 0 13 17 1 0 14 12 2 0 14 16 1 0 15 13 2 0 M END
75,266,894
3.099624
5.575608
-1.814184
-6.013716
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3.888507
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O=C1C=C[C@@H](/C(O)=N\CCn2ccnc2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.4376 0.2083 -0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 1.3966 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -5.6620 1.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -2.0664 1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -5.0652 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 -3.4569 2.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 1.3013 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 -4.5256 3.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3631 0.0364 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8149 2.5835 -1.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9382 -0.3824 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5442 -5.3201 2.8572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 -1.2501 2.2245 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 2.4360 -0.3307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5856 -4.3351 2.4307 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 3.6653 -1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 0.3247 1.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 10 1 0 2 1 2 0 3 12 1 0 4 13 1 0 4 6 1 0 5 3 2 0 5 15 1 0 9 7 1 0 9 11 1 1 10 14 1 0 11 17 1 0 11 13 2 0 12 8 2 0 14 7 2 0 15 6 1 0 15 8 1 0 16 10 2 0 M END
75,266,943
3.018633
-1.762415
-2.16759
-6.206917
-2.601408
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RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -2.3041 0.9401 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8450 1.1714 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9910 -1.3864 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2448 -2.6051 -2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3884 -1.3835 -2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -1.8807 -3.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -2.9192 -3.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 -0.2230 0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.9882 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9804 -1.8865 -2.5607 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0955 -2.9132 -4.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -1.2606 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -2.4960 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7552 -3.3927 -4.4118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -2.2393 -0.5725 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9808 -3.3543 -4.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -3.4640 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 2 1 1 0 3 9 1 0 4 3 1 0 4 9 1 0 6 5 2 0 7 10 1 0 8 1 1 0 9 12 1 0 10 5 1 0 10 13 1 1 11 6 1 0 12 15 1 0 12 8 1 0 13 17 1 0 13 15 2 0 14 11 1 0 14 7 2 0 16 11 2 0 M END
75,266,946
1.922616
3.869309
1.715113
-6.998768
-2.326573
4.672195
-20,812.444999
3,899,297
COC1CCN(C(=O)[C@@H]2C=CC(=O)N=N2)CC1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.2477 -0.6913 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3312 6.4243 -3.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 6.6208 -4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7080 2.2832 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.3152 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 3.5891 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 2.6441 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 1.0784 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 5.0423 -2.6603 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1137 5.4748 -5.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3934 4.8829 -1.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 3.9244 -3.6235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 4.1155 -4.8458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 3.7574 -0.7184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 5.5433 -6.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5891 5.7884 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 -0.1315 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 2 9 1 0 3 2 2 0 4 6 1 0 5 7 1 0 5 8 1 0 7 14 1 0 8 4 1 0 9 11 1 1 10 13 1 0 10 3 1 0 11 16 2 0 11 14 1 0 12 9 1 0 13 12 2 0 14 6 1 0 15 10 2 0 17 8 1 0 17 1 1 0 M END
75,266,948
1.819443
-0.269541
5.877393
-6.255897
-2.658552
3.597345
-22,260.158629
3,899,299
C[C@@H]1C[C@@H](/N=C(/O)CCc2ccccc2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0568 -1.6253 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 6.6137 -4.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 6.3559 -3.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5426 5.6775 -4.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 5.1699 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 4.4929 -3.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1566 2.9555 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 3.1386 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 0.1967 0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4226 -0.9965 -0.1811 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9679 4.2242 -3.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7359 1.0499 -0.1439 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9459 1.8661 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 0.9576 0.3031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -0.4662 -1.5574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 0.4767 -1.5328 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2344 1.6429 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 2 3 1 0 3 5 2 0 4 6 1 0 5 11 1 0 6 11 2 0 7 8 1 0 8 13 1 0 10 1 1 1 10 9 1 0 11 7 1 0 12 14 1 1 12 9 1 0 13 14 2 0 13 17 1 0 15 16 1 0 15 10 1 0 16 12 1 0 M END
75,266,970
0.052628
2.89814
0.051968
-6.187869
-0.195922
5.991947
-20,306.547761
3,899,300
C[C@@H]1C[C@@H](/N=C(/O)COc2ccccc2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5624 -1.3885 -3.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 6.5889 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9309 5.6842 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 6.1676 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5191 4.3760 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3967 4.8559 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2221 -0.5444 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 2.1523 -0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 -1.0887 -2.6823 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2505 3.9628 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 0.3924 -1.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5875 0.6731 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6133 -0.1144 -0.6886 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -0.0698 -3.5728 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 0.4754 -2.8654 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6805 0.1966 0.1557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9286 2.6522 -0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 9 1 1 6 2 3 2 0 3 5 1 0 4 6 2 0 4 2 1 0 6 10 1 0 8 17 1 0 8 12 1 0 9 7 1 0 10 17 1 0 10 5 2 0 11 7 1 0 11 13 1 1 12 16 1 0 13 12 2 0 14 15 1 0 14 9 1 0 15 11 1 0 M END
75,266,971
-0.371443
3.134156
0.406375
-6.1661
-0.3347
5.8314
-21,283.351495
3,899,301
Cc1ccc(C(=O)N[C@@H]2C[C@@H](C)NN2)cc1C
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.6901 1.1439 -1.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4537 3.5057 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4672 3.1122 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6370 -0.2781 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9529 -0.4515 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 1.9267 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1776 2.4076 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1239 0.9898 -1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9666 2.1145 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9402 3.2135 -0.3345 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8005 0.6541 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 1.2182 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2117 0.4059 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 1.4084 -0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3865 2.6090 -1.5735 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 1.1887 -1.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5253 -0.6256 0.6031 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 2 9 1 0 4 5 2 0 5 11 1 0 6 11 2 0 8 9 2 0 8 4 1 0 9 6 1 0 10 3 1 1 10 7 1 0 11 13 1 0 12 7 1 0 13 17 2 0 12 14 1 6 14 13 1 0 15 16 1 0 15 10 1 0 16 12 1 0 M END
75,266,973
1.095549
3.453677
-1.074257
-5.962014
-0.647631
5.314384
-20,307.608887
3,899,302
O=C(/C=C/c1cccnc1)N1CCN=C(O)C1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -2.2024 1.8676 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2057 0.4790 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 -1.6622 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -2.5793 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 2.5421 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 -5.5710 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.7342 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5968 0.5839 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3425 -6.3506 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -0.2074 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -7.2788 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9455 -4.0235 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 1.9185 -0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0267 -6.9754 -0.7955 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9313 -4.9538 -0.2677 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -8.5971 -0.6544 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -4.3991 -0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 10 1 0 3 4 2 0 4 12 1 0 5 13 2 0 5 1 1 0 6 7 1 0 8 10 2 0 9 15 1 0 10 3 1 0 11 9 1 0 12 15 1 0 13 8 1 0 14 6 1 0 14 11 2 0 15 7 1 0 16 11 1 0 17 12 2 0 M END
75,266,986
1.859986
1.681778
1.262179
-6.541617
-1.978268
4.563349
-21,218.863612
3,899,303
C[C@H]1NNC[C@H]1CCCNc1ccccn1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.4405 -0.2615 -2.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 9.4534 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9426 9.6462 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 3.7945 -2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 2.5544 -2.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 8.2395 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 8.5846 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6333 4.8597 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 1.9317 -5.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4069 0.1594 -3.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2172 1.4792 -3.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9853 7.2237 -0.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 7.3964 -0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 6.0162 -1.3832 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 1.0401 -5.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7244 0.3038 -5.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 3 2 2 0 4 8 1 0 5 4 1 0 6 2 1 0 7 3 1 0 8 14 1 0 9 11 1 0 10 11 1 0 10 1 1 1 11 5 1 1 12 6 2 0 13 12 1 0 13 7 2 0 14 12 1 0 15 16 1 0 15 9 1 0 16 10 1 0 M END
75,266,988
2.638539
-0.136111
2.084412
-5.464046
-0.225854
5.238192
-18,729.237948
3,899,304
CC1=C(C)[C@@H]2C(=O)N=C(C3CC3)[N]C2=[SH]1
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 2.6136 1.1571 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 0.8683 3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -5.7724 -2.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 -6.1512 -1.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -0.0937 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0486 -0.1879 2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 -5.4451 -1.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 -1.3935 -0.0383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9356 -4.0448 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1643 -1.9028 -1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 -2.4960 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -3.2338 -1.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 -3.7527 0.6929 N 0 0 0 0 0 2 0 0 0 0 0 0 1.3644 -1.1793 -1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4149 -1.8571 2.5987 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 4 1 0 3 7 1 0 4 7 1 0 5 6 2 0 6 15 1 0 6 2 1 0 7 9 1 0 8 5 1 1 8 11 1 0 9 13 1 0 10 8 1 0 11 15 2 0 12 10 1 0 12 9 2 0 13 11 1 0 14 10 2 0 M RAD 1 13 2 M END
75,266,998
2.414818
1.00592
1.84941
-6.114398
-2.280314
3.834084
-27,463.552643
3,899,306
CCN1C(=O)[C@@H](C#N)[CH]N(C2CC2)C1=O
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 4.2433 1.1912 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 0.7223 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2966 0.3823 -4.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9696 -0.6416 -5.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3504 -3.7467 -2.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5144 -1.8041 -3.5627 C 0 0 0 0 0 3 0 0 0 0 0 0 3.0078 -2.4469 -2.3072 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7738 0.1122 -4.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 -1.5678 -1.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4909 0.3970 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8015 -4.7637 -2.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 -0.1934 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -0.5448 -3.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -2.0423 0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4246 1.5704 -2.7076 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 8 1 0 4 3 1 0 4 8 1 0 5 11 3 0 6 7 1 0 7 5 1 1 7 9 1 0 8 13 1 0 9 14 2 0 10 12 1 0 12 9 1 0 12 2 1 0 13 6 1 0 13 10 1 0 15 10 2 0 M RAD 1 6 2 M END
75,267,028
0.709493
2.420374
-5.36284
-12.313152
-7.850485
4.462667
-19,120.978211
3,899,307
c1ccc([C@H]2NNC[C@H]2CNCC2CC2)cc1
RDKit 3D 17 19 0 0 1 0 0 0 0 0999 V2000 -1.6284 0.6111 -1.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 0.8006 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 0.3060 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 0.6862 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.1934 -2.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 6.8360 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 7.5591 -1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2675 5.0814 -1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7358 2.7722 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2610 0.7765 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3912 6.0833 -1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 0.3871 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 1.4328 -0.5424 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3446 0.2756 -0.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7836 3.7680 -1.1675 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 -0.6383 -1.2047 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -0.9705 -0.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 5 2 0 3 1 1 0 5 12 1 0 7 6 1 0 8 15 1 0 13 9 1 6 10 16 1 0 10 13 1 0 11 7 1 0 11 8 1 0 11 6 1 0 14 12 1 6 12 4 2 0 13 14 1 0 15 9 1 0 16 17 1 0 17 14 1 0 M END
75,267,029
-0.794211
2.175832
0.62582
-5.757929
-0.179595
5.578334
-19,328.282434
3,899,308
C[C@@H]1CCC[C@H](/N=C(/O)[C@H]2C=CC=NC2=O)C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0716 -1.2098 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 -1.2431 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 6.1225 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 -1.7486 0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 0.1073 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 5.1514 -0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 5.8207 -0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 0.6350 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5052 -0.7139 0.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1819 1.1551 0.8954 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2208 3.7810 -0.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7371 3.5460 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7944 3.4622 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6163 4.6569 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3604 2.3737 1.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 2.4180 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 4.5026 2.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 2 5 1 0 3 7 1 0 3 6 2 0 6 11 1 0 7 14 2 0 9 1 1 1 9 4 1 0 9 8 1 0 10 8 1 0 10 5 1 0 10 15 1 1 11 13 1 1 12 11 1 0 13 15 2 0 13 17 1 0 14 12 1 0 16 12 2 0 M END
75,267,056
-2.455936
3.939667
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3,899,309
CON(C)C(=O)CN1CCC(O)=NC1=O
RDKit 3D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0463 -1.4250 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -3.3050 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5645 2.8587 -1.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 1.8648 -1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6784 -0.3610 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3288 3.3338 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1736 -0.1915 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 1.3323 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 2.6514 1.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 -1.3420 -1.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 0.9010 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 4.5653 0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6094 0.8915 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 0.5916 1.9548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -2.5501 -0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 2 15 1 0 3 6 1 0 4 3 1 0 4 11 1 0 5 11 1 0 6 12 1 0 6 9 2 0 7 13 2 0 7 5 1 0 8 9 1 0 8 14 2 0 10 1 1 0 10 15 1 0 10 7 1 0 11 8 1 0 M END
75,267,084
1.714345
-1.327326
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Cn1cnnc1C/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.5472 1.2069 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0602 7.0876 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2282 8.3422 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 6.4463 1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5973 2.9958 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 2.4687 -2.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 5.9564 0.4559 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9720 2.9206 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 8.6750 1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 4.9214 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8185 7.6398 2.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9027 3.6559 0.4357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 3.3727 -2.6053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 3.6637 -1.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4315 2.1455 -1.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 9.7989 1.7939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 5.4648 0.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 2 7 1 0 3 9 1 0 4 11 2 0 6 13 2 0 6 15 1 0 7 4 1 0 8 5 1 0 9 16 2 0 9 11 1 0 10 12 2 0 7 10 1 1 12 5 1 0 13 14 1 0 14 8 2 0 15 1 1 0 15 8 1 0 17 10 1 0 M END
75,267,097
1.98067
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RDKit 3D 16 17 0 0 0 0 0 0 0 0999 V2000 2.5587 -2.8629 -1.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9875 -1.8342 -1.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0404 -4.4972 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -3.8163 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2453 -0.3987 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0431 -3.5125 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -1.3940 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -2.8284 0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -2.7390 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1442 -1.9100 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 -0.5951 -2.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -4.3511 0.8332 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 -2.9770 -0.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 -1.0934 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8373 -3.6181 0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 -1.7349 2.1895 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 1 2 0 3 12 2 0 4 13 2 0 4 3 1 0 5 7 1 0 7 9 1 0 7 14 2 0 8 10 1 0 8 6 2 0 9 15 2 0 10 16 2 0 11 2 1 0 11 5 2 0 12 6 1 0 13 8 1 0 14 10 1 0 M END
75,267,117
0.714887
-0.773754
-3.645714
-6.873596
-3.964699
2.908897
-20,519.016117
3,899,314
CN(C(=O)[C@@H]1CCNN1)c1ccccc1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 1.8365 1.8953 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7889 2.2066 3.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3284 1.2337 2.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 2.7193 3.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 0.7757 1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 2.2611 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 -0.8082 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -2.3051 -0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 1.2871 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.8847 -1.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5071 -0.4786 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -3.0716 -0.6511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 -2.3056 -1.4804 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 0.8638 0.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -1.3491 0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 3 2 2 0 4 2 1 0 5 3 1 0 6 4 2 0 8 7 1 0 8 12 1 0 9 5 2 0 9 6 1 0 10 7 1 0 10 11 1 1 11 14 1 0 11 15 2 0 13 10 1 0 13 12 1 0 14 9 1 0 M END
75,267,130
-0.997751
4.462171
0.412239
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5.238192
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3,899,315
O/C(=N/CCc1ccccc1)[C@@H]1CCNN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 -1.5917 0.2363 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 0.4518 0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 0.0462 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 0.4752 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6036 0.0713 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7234 0.2717 -0.4486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -3.9306 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 -1.1441 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2022 -4.8449 1.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 0.2854 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 -3.5356 0.3289 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4354 -2.1080 0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 -1.0707 -0.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -4.6394 0.6613 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 -4.5823 -0.2951 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7853 -1.9742 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 4 1 0 3 5 2 0 3 1 1 0 5 10 1 0 6 8 1 0 7 9 1 0 8 13 1 0 10 6 1 0 10 4 2 0 11 7 1 0 12 16 1 0 11 12 1 1 13 12 2 0 14 9 1 0 15 11 1 0 15 14 1 0 M END
75,267,131
0.16961
-4.442728
1.403436
-5.896707
0.19048
6.087187
-19,236.549346
3,899,318
O=C1C=C[C@@H](/C(O)=N\C[C@@H]2CCOC2)C=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.8084 1.5694 1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8206 2.7330 1.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -4.0602 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2871 -3.0605 2.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6880 -2.6075 1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 0.7338 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2823 -3.0091 3.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 -3.6318 2.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0780 0.3797 1.7380 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0976 2.9002 3.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 -0.7807 2.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 1.8432 3.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -2.0227 1.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 3.9172 3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2093 -0.3714 2.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4720 -2.2625 3.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 1 2 2 0 2 10 1 0 3 8 1 0 3 4 1 0 4 16 1 0 5 13 1 0 8 5 1 6 6 12 2 0 8 7 1 0 9 11 1 1 9 6 1 0 10 12 1 0 10 14 2 0 11 15 1 0 13 11 2 0 16 7 1 0 M END
75,267,146
-0.74436
-3.10762
-4.781019
-6.881759
-2.253103
4.628657
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