Datasets:
maomlab
/
Molecule3D

Dataset card Data Studio Files
xet
Community
1
index
int64
SMILES
string
sdf
string
cid
int64
dipole x
float64
dipole y
float64
dipole z
float64
homo
float64
lumo
float64
Y
float64
scf energy
float64
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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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4.315726
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
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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
-2.782645
-6.696722
-2.832705
3.864017
-20,847.550245
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
-7.851154
-6.296715
-0.614977
5.681737
-21,164.271334
3,899,311
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
-5.424959
-3.175256
-7.045028
-2.323852
4.721175
-22,090.530593
3,899,312
O=C1C=CN=C/C1=N/C(=O)c1cnccn1
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
-5.61643
-0.378238
5.238192
-18,167.325177
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
-20,754.165873
3,899,325
CCCC/N=C(O)\C(C#N)=C/c1csnn1
RDKit 3D 16 16 0 0 0 0 0 0 0 0999 V2000 3.5699 2.4415 1.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 1.8567 1.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 1.7686 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1147 1.1837 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9710 2.8887 -2.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0837 0.7862 -1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3651 4.1705 -4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3567 1.7286 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4837 4.0187 -3.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9505 1.3184 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6536 0.0040 -1.1958 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9975 1.0581 -2.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2607 5.1693 -3.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 6.1563 -4.3746 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 1.1944 -4.3232 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3256 5.7353 -5.1998 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 8 2 0 6 11 3 0 7 9 2 0 8 6 1 0 9 13 1 0 9 5 1 0 10 8 1 0 10 12 2 0 12 4 1 0 14 13 2 0 15 10 1 0 16 7 1 0 16 14 1 0 M END
75,267,226
-3.920037
0.866405
-1.627068
-7.129383
-2.712975
4.416408
-29,405.303317
3,899,326
Cc1ccc(C(=O)/C=C/c2csnn2)o1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 1.6824 -0.7849 -2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 -1.6515 -0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3085 3.8861 0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.7966 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -0.9727 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8503 6.3496 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6741 -0.7178 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 5.2174 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.4912 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1154 0.3375 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 5.4730 -1.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 6.6635 -1.7912 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 1.3556 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 0.4952 -1.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 7.6845 -0.8598 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 5 1 0 4 3 2 0 4 9 1 0 7 14 1 0 7 2 2 0 8 6 2 0 8 3 1 0 9 13 2 0 10 5 2 0 10 9 1 0 11 8 1 0 12 11 2 0 12 15 1 0 14 10 1 0 15 6 1 0 M END
75,267,238
-0.498928
-0.951857
-0.28346
-6.272224
-2.255824
4.0164
-28,407.408764
3,899,327
O/C(COc1ccccc1)=N/C[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.1727 -5.0936 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -5.6058 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -3.7309 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -4.7663 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 -2.8725 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4376 3.4831 -1.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1120 4.8366 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 1.5612 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 -1.2470 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 2.6715 -1.1497 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3616 -3.3982 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -0.6697 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1976 0.5413 -0.5366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 4.9936 -0.8446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 3.6662 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -1.5760 -1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4936 -2.6455 -0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 2 1 1 0 4 2 2 0 4 11 1 0 5 3 1 0 6 10 1 0 6 7 1 0 10 15 1 0 10 8 1 1 11 5 2 0 12 13 2 0 12 9 1 0 13 8 1 0 14 15 1 0 14 7 1 0 16 12 1 0 17 11 1 0 17 9 1 0 M END
75,267,253
-2.032813
-2.497871
0.579162
-6.062697
-0.400007
5.662689
-21,283.069851
3,899,328
c1ccc2c(c1)NC([N]C[C@@H]1CCNN1)=[SH]2
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.8751 4.0976 -2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 3.2715 -2.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 3.7331 -2.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 2.0570 -1.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4668 -2.7238 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2920 -3.3249 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9698 -1.0634 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 -1.2626 0.7037 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5254 2.5212 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5007 1.6893 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 0.7763 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9613 0.2096 -0.7489 N 0 0 0 0 0 2 0 0 0 0 0 0 -8.1898 -2.2409 -0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7863 1.9878 -1.7058 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4821 -1.0003 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1653 0.2165 -0.6986 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 2 1 0 2 4 2 0 3 9 1 0 4 10 1 0 6 5 1 0 8 7 1 6 8 5 1 0 9 14 1 0 9 10 2 0 10 16 1 0 11 12 1 0 11 16 2 0 12 7 1 0 13 15 1 0 13 6 1 0 14 11 1 0 15 8 1 0 M RAD 1 12 2 M END
75,267,270
2.036269
0.963054
-0.00013
-5.423229
-0.356469
5.06676
-28,429.229117
3,899,329
O/C(CCc1ccccc1)=N/C[C@@H]1CCNN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -1.5678 -2.9778 0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 -1.6833 0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 -3.9309 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 -1.3464 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5467 -3.5890 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -1.9081 -1.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -1.3483 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 3.8094 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 4.4571 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1354 1.4346 -1.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -2.2927 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1877 2.3637 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3063 -0.9481 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7511 0.2009 -1.5516 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 3.8248 -1.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 2.4815 -1.2943 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0087 -2.0078 -1.7782 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 2 1 0 5 3 2 0 6 11 1 0 6 7 1 0 9 8 1 0 12 10 1 6 11 4 2 0 11 5 1 0 12 8 1 0 13 7 1 0 14 13 2 0 14 10 1 0 15 9 1 0 15 16 1 0 16 12 1 0 17 13 1 0 M END
75,267,286
-4.30229
-1.474005
2.420479
-5.396018
-0.299325
5.096692
-20,306.271335
3,899,330
O=C1C=C[C@@H](/C(O)=N\Cc2cc[nH]n2)N=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 1.4889 -0.0503 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 0.7546 -2.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 -4.5772 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -5.3150 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5701 -2.1873 1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 -3.3829 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 0.5498 0.1779 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7105 2.2018 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -0.2726 1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 -1.4308 1.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 -4.5628 -1.3153 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 -3.3804 -0.9595 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 1.9483 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 2.6881 -0.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 3.0398 -2.9138 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 0.3549 1.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 8 1 0 2 1 2 0 4 3 2 0 5 10 1 0 6 3 1 0 6 5 1 0 7 13 1 0 7 9 1 1 8 14 1 0 9 10 2 0 9 16 1 0 11 12 1 0 11 4 1 0 12 6 2 0 14 13 2 0 15 8 2 0 M END
75,267,294
-1.202208
-5.532504
-1.592206
-6.566107
-2.993252
3.572855
-21,019.477401
3,899,333
C[C]1C=C([N]C(=O)[C@H]2C=CC=NC2=O)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 6.7425 -2.4752 0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 5.6518 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 4.6226 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9674 5.7327 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8277 -0.3201 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8860 -1.2577 0.8166 C 0 0 0 0 0 3 0 0 0 0 0 0 4.2733 3.5818 -1.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7771 0.6091 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7008 3.9816 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9294 2.2367 -1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 4.9729 -3.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 1.7468 -0.3134 N 0 0 0 0 0 2 0 0 0 0 0 0 4.9757 -0.9469 1.8185 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1785 0.0927 1.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 3.4615 -4.2805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 1.7532 -2.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 2 1 0 5 8 2 0 5 6 1 0 6 1 1 0 6 13 1 0 7 10 1 1 7 3 1 0 8 14 1 0 9 7 1 0 10 12 1 0 11 9 1 0 11 4 2 0 12 8 1 0 14 13 1 0 15 9 2 0 16 10 2 0 M RAD 2 6 2 12 2 M END
75,267,366
0.061392
-4.798556
9.956212
-6.103514
-1.817721
4.285793
-20,584.619792
3,899,334
CCC(=O)/N=C(\C)c1ccc2nc(O)[nH]c2c1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 1.4763 -1.0197 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 -0.3464 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -1.3002 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -0.7093 -4.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 -0.8766 -5.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -0.8230 -4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6181 -0.4910 -2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -0.6789 -3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -1.0172 -6.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 -0.9865 -5.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 -0.2161 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2753 -1.2656 -8.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 -0.4826 -1.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5393 -1.1952 -7.8337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3995 -1.1512 -7.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 0.8275 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -1.4350 -9.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 4 8 2 0 5 4 1 0 6 8 1 0 7 13 2 0 7 2 1 0 8 7 1 0 9 10 1 0 9 5 2 0 10 6 2 0 11 3 1 0 11 16 2 0 12 14 2 0 12 15 1 0 13 11 1 0 14 9 1 0 15 10 1 0 17 12 1 0 M END
75,267,375
0.431882
-2.445984
-3.000395
-5.97562
-1.466694
4.508927
-21,220.164045
3,899,336
CCOC(=O)C/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 7.3919 0.0646 -4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -0.4340 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7636 -4.1462 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6783 -5.4790 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0946 -4.0318 1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 -0.2342 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -3.2477 -0.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2911 -6.1285 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 0.2467 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -2.3129 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0212 -5.3020 1.3086 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -1.0515 -0.3858 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2015 -7.3359 0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5506 1.3833 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 -2.9699 -0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4613 -0.7715 -2.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 16 1 0 3 4 2 0 3 7 1 0 4 8 1 0 5 11 2 0 7 5 1 0 8 13 2 0 8 11 1 0 9 6 1 0 10 12 2 0 7 10 1 6 12 6 1 0 14 9 2 0 15 10 1 0 16 9 1 0 M END
75,267,433
2.81437
1.200197
-2.453259
-7.137546
-2.43814
4.699406
-21,732.035003
3,899,338
CCOC(=O)C/N=C(/O)[C@H]1C=CC=NC1=O
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 9.0968 -3.1957 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7416 -3.4021 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 3.7530 1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 2.7478 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1651 3.5932 3.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -0.1282 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5161 1.5072 2.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9389 -1.2408 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7846 1.8740 3.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 0.7232 2.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8927 2.7000 4.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 0.0543 1.0755 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 -1.1840 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1017 1.4758 4.8148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 0.8150 3.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -2.2770 -0.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 4 3 2 0 4 7 1 0 5 11 2 0 6 8 1 0 6 12 1 0 7 9 1 0 8 13 2 0 9 11 1 0 9 14 2 0 7 10 1 1 10 15 1 0 12 10 2 0 16 2 1 0 16 8 1 0 M END
75,267,436
3.555573
1.795741
-4.29918
-6.756587
-2.721139
4.035448
-21,732.199778
3,899,340
Cc1nn(C)cc1C(=O)/C=C/c1ccccc1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 4.2860 -1.0035 1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5402 -2.6210 -2.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5872 6.7878 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 6.9244 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 5.5875 -1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2635 5.8679 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8259 4.5340 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1124 3.5819 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 2.3592 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5601 -0.4253 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -0.9745 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 4.6534 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 0.0856 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 1.3993 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -2.0275 -0.6415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 -1.6717 -1.4723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 1.6946 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 2 16 1 0 3 4 2 0 4 6 1 0 5 7 2 0 5 3 1 0 7 12 1 0 9 14 1 0 9 8 2 0 10 13 2 0 11 1 1 0 12 8 1 0 12 6 2 0 13 11 1 0 13 14 1 0 14 17 2 0 15 11 2 0 16 10 1 0 16 15 1 0 M END
75,267,442
-3.583574
0.244746
-3.419088
-6.217801
-1.823163
4.394639
-19,772.567795
3,899,341
C/N=C(/O)Nc1ccc2c(c1)[N]C(=O)[N]2
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 4.8677 -2.8650 -1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -2.6078 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -2.5243 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 -1.5342 -2.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 -2.1156 -1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0287 -1.9209 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 -1.4188 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -2.0240 -2.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4293 -1.0769 -3.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4351 -2.2506 -2.4621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 -2.3167 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2964 -1.7271 -1.6750 N 0 0 0 0 0 2 0 0 0 0 0 0 -2.1601 -0.9144 -3.6567 N 0 0 0 0 0 2 0 0 0 0 0 0 2.7957 -1.4527 -3.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4912 -0.7366 -3.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 4 7 1 0 4 5 2 0 5 11 1 0 5 2 1 0 6 3 1 0 7 6 2 0 8 10 2 0 8 11 1 0 9 12 1 0 10 1 1 0 12 6 1 0 13 9 1 0 13 7 1 0 14 8 1 0 15 9 2 0 M RAD 2 12 2 13 2 M END
75,267,444
7.583737
-2.842728
4.101485
-6.391954
-3.733402
2.658552
-19,515.224531
3,899,342
O=C(C/N=C(/O)C1CC1)/N=C1\C=NC=CC1=O
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.8362 0.1871 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 0.4475 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 0.5994 -7.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -0.5397 -7.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 -1.7544 -5.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -2.2918 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8623 -0.9757 -1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -0.5868 -5.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 0.6617 -5.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -1.6115 -3.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -1.9489 -2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 -1.7331 -7.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 -2.5502 -2.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 -0.5571 -3.8883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 1.6101 -4.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -1.8502 -3.4077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -2.2308 -2.7649 O 0 0 0 0 0 0 0 0 0 0 0 0 2 7 1 0 2 1 1 0 3 9 1 0 4 12 1 0 4 3 2 0 5 8 1 0 7 1 1 0 8 14 2 0 9 8 1 0 9 15 2 0 10 6 1 0 11 7 1 0 12 5 2 0 13 11 2 0 13 6 1 0 14 10 1 0 16 10 2 0 17 11 1 0 M END
75,267,451
-3.507628
1.17711
1.668368
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2.974204
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3,899,344
CSC[C@@H]1CC(=O)N(C)C(=O)N1C
RDKit 3D 13 13 0 0 1 0 0 0 0 0999 V2000 1.0079 0.4961 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4765 2.6028 -2.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7927 -2.0923 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.0854 -1.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -0.8304 0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -0.8614 -0.3129 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4209 0.1411 -2.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6995 1.5129 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.3742 -0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 1.3623 -1.7316 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 0.0670 -2.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1785 2.6149 -0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 -2.5081 1.2263 S 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 4 6 1 0 5 13 1 0 6 5 1 1 7 10 1 0 7 4 1 0 8 12 2 0 8 9 1 0 9 6 1 0 9 1 1 0 10 8 1 0 11 7 2 0 13 3 1 0 M END
75,267,463
-0.831015
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2.806691
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3,899,346
CCC1CCN(C(=O)[C@@H]2C=CC(=O)N=C2)CC1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.8251 1.6116 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1084 0.1051 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -4.8510 4.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7988 -5.7801 4.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9630 0.0963 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7032 -2.0141 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4547 -0.5518 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2246 -2.6167 2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 -4.6534 2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -0.4790 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -4.2047 2.8750 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1448 -6.2327 4.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6949 -2.6574 2.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 -5.5665 3.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -2.0145 2.7755 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -7.1509 4.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 -2.0647 3.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 10 1 0 3 4 2 0 5 7 1 0 6 10 1 0 6 8 1 0 8 15 1 0 9 11 1 0 9 14 2 0 10 5 1 0 11 13 1 1 11 3 1 0 12 4 1 0 12 16 2 0 13 17 2 0 14 12 1 0 15 7 1 0 15 13 1 0 M END
75,267,559
-7.566424
3.829124
-2.971531
-6.634136
-1.850374
4.783761
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CN(C)C(=O)CC/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 3.7527 -0.1079 -5.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 -1.0774 -3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0016 -1.7683 -3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -1.8839 -4.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 -1.3351 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 -1.5864 -1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -1.4471 -4.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 -1.5838 -3.4817 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5891 -1.8112 -5.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -0.7460 -3.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -2.7657 -2.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2316 -2.7674 -2.1061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 -1.5553 -5.8973 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -0.6599 -3.7613 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4322 -1.9619 -6.3909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3397 -0.3423 -3.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 -3.9690 -3.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 4 3 2 0 5 6 1 0 7 8 1 0 8 3 1 0 8 11 1 6 9 4 1 0 10 5 1 0 11 12 2 0 12 6 1 0 13 9 1 0 13 7 2 0 14 10 1 0 14 2 1 0 15 9 2 0 16 10 2 0 17 11 1 0 M END
75,267,575
5.268387
1.876497
4.632098
-6.642299
-1.937451
4.704848
-22,261.248696
3,899,348
CCCCN1C(=O)[C@@H](C#N)[CH]N(C2CC2)C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 7.1433 2.2178 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 1.4173 -1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9744 -0.0380 -1.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -4.3626 -4.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0903 -5.5579 -5.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 -0.8138 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2192 -5.6564 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8967 -4.8888 -2.8886 C 0 0 0 0 0 3 0 0 0 0 0 0 5.5496 -4.5970 -1.5771 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7079 -4.2238 -4.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 -3.1895 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3809 -2.5096 -3.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9257 -6.5210 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 -2.2459 -1.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 -3.9674 -3.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 -2.9246 0.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 -1.7155 -4.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 6 1 0 3 2 1 0 4 10 1 0 5 4 1 0 5 10 1 0 7 13 3 0 8 9 1 0 9 11 1 0 9 7 1 1 10 15 1 0 11 16 2 0 12 14 1 0 14 6 1 0 14 11 1 0 15 12 1 0 15 8 1 0 17 12 2 0 M RAD 1 8 2 M END
75,267,588
-0.802462
-3.34361
-6.325745
-11.779809
-7.785177
3.994631
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3,899,349
CC(C)CN1C(=O)[C@@H](C#N)[CH]N(C2CC2)C1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0295 1.4425 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9736 2.2246 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 3.5095 -4.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4784 2.8362 -4.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.7349 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 1.2737 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7757 0.5513 -2.7731 C 0 0 0 0 0 3 0 0 0 0 0 0 2.1062 1.2148 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 -0.6352 -2.0677 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9094 2.9316 -3.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -0.3568 -1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 2.0648 -1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -2.5656 -3.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 1.7488 -2.5369 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6355 0.9894 -0.9913 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -1.2601 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1702 3.2193 -1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 3 10 1 0 4 3 1 0 4 10 1 0 9 5 1 6 7 14 1 0 7 9 1 0 8 6 1 0 8 1 1 0 9 11 1 0 10 14 1 0 11 15 1 0 11 16 2 0 12 17 2 0 12 15 1 0 13 5 3 0 14 12 1 0 15 6 1 0 M RAD 1 7 2 M END
75,267,590
5.737862
3.804743
-1.305422
-11.891375
-7.774293
4.117083
-21,260.576711
3,899,350
O/C(=N/CCc1ccccc1)NC1CNNC1
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4230 -5.5526 2.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5569 -4.8217 2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -4.8757 1.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 -3.4265 2.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 -3.4801 1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 -1.2239 1.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 -0.6856 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -4.7111 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -5.0608 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3973 -2.7330 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9499 -3.9322 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -1.8716 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0237 -0.9135 0.1078 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -6.1359 -2.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7972 -6.1924 -1.1777 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4704 -2.8423 -1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5651 -1.9710 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 3 2 0 5 10 1 0 6 10 1 0 7 6 1 0 8 14 1 0 8 11 1 0 9 15 1 0 10 4 2 0 11 9 1 0 11 16 1 0 12 13 2 0 13 7 1 0 14 15 1 0 16 12 1 0 17 12 1 0 M END
75,267,601
-0.368545
0.454595
-0.136689
-5.719833
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5.42595
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O=C(/C=C/c1csnn1)c1ccccc1
RDKit 3D 15 16 0 0 0 0 0 0 0 0999 V2000 -2.5008 2.8056 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 1.4924 0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 3.7280 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.1084 0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 3.3436 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 2.0256 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 2.4713 -0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3093 2.4093 -1.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 2.0280 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0101 2.8371 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 1.5323 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 4.1841 -1.6673 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8865 4.8028 -2.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.3586 -0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2816 3.7008 -2.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 3 2 0 5 9 1 0 6 7 2 0 7 11 1 0 8 10 2 0 9 4 2 0 10 6 1 0 11 9 1 0 11 14 2 0 12 10 1 0 13 12 2 0 15 13 1 0 15 8 1 0 M END
75,267,610
0.123475
-0.301609
-0.018922
-6.772914
-2.375554
4.39736
-27,397.784038
3,899,353
COC(=O)/C(C#N)=C\c1cccc2c1OCO2
RDKit 3D 17 18 0 0 0 0 0 0 0 0999 V2000 2.0147 -2.9472 -1.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0803 -3.4680 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7754 -3.0297 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8947 -3.0132 2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 -1.5247 1.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6073 -0.8322 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8471 -0.7430 4.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1822 -2.0895 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 -1.6202 1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3254 -2.1068 3.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0176 -1.6605 2.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 -2.4270 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 -0.1806 1.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 -3.1758 -0.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -2.2216 -0.6949 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8951 -1.4913 4.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7181 -0.7549 3.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 2 4 2 0 3 2 1 0 3 8 2 0 4 10 1 0 5 8 1 0 6 13 3 0 8 11 1 0 9 6 1 0 9 5 2 0 10 16 1 0 11 10 2 0 11 17 1 0 12 9 1 0 14 12 2 0 15 12 1 0 16 7 1 0 17 7 1 0 M END
75,267,617
3.682341
-1.637006
0.242709
-6.100793
-2.487121
3.613672
-22,266.860463
3,899,355
Cc1ccc(C(=O)/C=C/c2ccc(C)c(C)c2)o1
RDKit 3D 18 19 0 0 0 0 0 0 0 0999 V2000 1.4081 -3.2912 -2.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3470 -0.9254 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.2245 -2.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -3.1741 -2.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3005 -1.1142 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1245 -2.6111 -1.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3287 -0.8390 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6102 -1.1820 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2926 -0.2997 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8669 -0.9695 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6864 -2.6531 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 -1.5259 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6531 -2.0850 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1165 -1.4877 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 -0.3949 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0874 -0.8198 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5311 0.5869 0.7219 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 -1.9175 -1.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 3 13 1 0 4 11 2 0 4 6 1 0 5 9 1 0 6 14 2 0 8 7 2 0 8 15 1 0 11 12 1 0 12 10 2 0 12 2 1 0 13 18 1 0 13 5 2 0 14 10 1 0 14 7 1 0 15 17 2 0 16 15 1 0 16 9 2 0 18 16 1 0 M END
75,267,672
-0.298902
-2.900466
-2.134417
-5.921197
-1.883028
4.03817
-20,946.71247
3,899,357
C/N=C(/O)[C@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 1.8725 -0.9750 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8260 2.2216 -2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 -1.9560 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6884 -1.9625 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5452 0.5419 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 0.1921 -0.3007 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6287 -0.6645 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4622 -0.7046 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 1.4302 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 -0.5390 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 2.2851 -0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7954 0.5454 0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 -0.1812 0.9786 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 -0.7160 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 1.5380 1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 -0.8216 2.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 1 2 11 1 0 3 4 2 0 4 8 1 0 5 12 2 0 6 9 1 0 6 13 1 0 7 5 1 0 7 3 1 0 7 10 1 1 8 14 2 0 9 15 1 0 10 16 1 0 11 9 2 0 12 8 1 0 13 10 2 0 M END
75,267,731
0.45731
-5.269286
-2.670255
-6.459983
-2.732023
3.72796
-21,190.627477
3,899,358
O=C1C=C[C@@H](C(=O)N2C[C@@H]3CC[C@H]2C3)C=N1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -1.8169 -0.6475 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5853 0.2035 -1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 0.8921 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 0.5549 -2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 0.2453 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.1116 -3.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -0.9413 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 -1.0226 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2510 0.4040 -2.4686 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2400 1.1784 0.3969 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7119 1.1227 -3.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2874 1.2090 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 1.4179 -4.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 0.5174 -0.5664 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 1.3426 -4.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 2.4142 -1.7305 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 3 1 1 0 10 3 1 6 4 2 2 0 6 9 1 0 7 8 1 0 8 5 1 0 9 2 1 0 9 12 1 1 10 5 1 0 11 4 1 0 12 14 1 0 13 6 2 0 13 11 1 0 14 7 1 0 14 10 1 0 15 11 2 0 16 12 2 0 M END
75,267,737
-5.003746
-5.096652
5.816741
-6.609645
-1.817721
4.791925
-19,745.229011
3,899,359
COc1ccc(Cl)cc1/C=C/[C]([NH])O
RDKit 3D 14 14 0 0 1 0 0 0 0 0999 V2000 2.5934 -1.2178 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 2.8909 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5499 1.2691 -3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 0.4265 -2.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 4.1777 0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 3.1856 -2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 2.3597 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3658 2.6458 -3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1054 0.9566 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 4.6478 1.2583 C 0 0 0 0 0 3 0 0 0 0 0 0 5.1523 3.7148 -4.3699 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 5.7300 1.9184 N 0 0 0 0 0 2 0 0 0 0 0 0 0.0423 3.8342 1.6141 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 0.1961 -0.4652 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 2 5 2 0 3 8 2 0 3 4 1 0 4 9 2 0 6 7 2 0 7 2 1 0 8 6 1 0 9 7 1 0 9 14 1 0 10 5 1 0 10 13 1 0 10 12 1 0 11 8 1 0 M RAD 2 10 2 12 2 M END
75,267,739
1.39318
-5.253609
-2.787668
-6.1661
-1.899355
4.266745
-28,638.266128
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CC/N=C(/O)[C@@H]1C=C2C(=O)CCCC2=NC1=O
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.3777 -4.0614 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 -3.0653 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8625 1.6801 1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 1.8598 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0420 0.1939 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -0.7299 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5328 -0.0197 1.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1907 -0.2257 0.8831 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5888 1.2454 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7275 -0.5561 2.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -0.8019 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 1.2956 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 -2.0217 1.4126 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5378 1.8528 0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6443 -1.5644 3.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 0.0767 2.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 2.0168 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 13 1 0 3 5 1 0 4 9 1 0 4 3 1 0 5 10 1 0 6 7 2 0 7 10 1 0 8 11 1 1 8 6 1 0 9 7 1 0 10 15 2 0 11 16 1 0 12 17 2 0 12 8 1 0 13 11 2 0 14 12 1 0 14 9 2 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.1447 2.7385 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0075 1.4732 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 2.9818 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.4575 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1023 -1.6273 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0762 -2.0471 -3.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7568 -2.2190 -1.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0756 1.9583 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 0.6851 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 -1.1806 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 -3.3492 -3.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3971 -3.2927 -2.3962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1457 2.2824 -1.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 -1.1065 -2.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4267 3.4709 -1.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6934 1.3601 -2.2274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.3313 -0.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 7 1 0 6 5 1 0 7 10 1 6 8 3 2 0 8 9 1 0 9 4 2 0 10 17 1 0 11 6 1 0 11 12 1 0 12 7 1 0 13 8 1 0 14 10 2 0 15 13 1 0 16 13 2 0 17 9 1 0 M CHG 2 13 1 15 -1 M END
75,267,744
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RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -0.0290 2.0316 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -2.3348 2.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4881 2.3966 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5014 -3.1880 3.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8162 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4580 -0.7210 5.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 0.8898 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7751 -1.6746 3.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 -0.7127 3.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -2.0606 4.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3485 -0.2542 2.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0884 -0.2452 4.4259 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 -1.6096 5.9023 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 1.5825 -1.6429 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 1.0782 -0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -3.2389 4.8712 S 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 4 2 0 2 8 1 0 3 1 1 0 4 16 1 0 5 11 1 0 6 13 2 0 7 5 1 1 8 10 2 0 9 8 1 0 9 12 2 0 10 16 1 0 10 13 1 0 11 9 1 0 12 6 1 0 14 3 1 0 14 15 1 0 15 7 1 0 M END
75,267,754
1.632498
1.166069
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C[C@H](/N=C(/O)[C@H]1C=CC=NC1=O)[C@@H]1CCCO1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.6625 -0.6657 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8312 3.7340 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7563 -1.2281 -3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 3.0067 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0326 -1.4437 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9401 3.4373 2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7371 -0.1016 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 0.1071 -0.0604 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1747 1.9126 0.6176 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9372 -0.0144 -1.5897 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6096 1.5399 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6610 2.2654 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3806 2.4545 2.8089 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 1.5085 0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 0.4735 2.5249 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3707 3.5501 0.9452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1363 0.6456 -2.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 3 7 1 0 3 5 1 0 4 9 1 0 4 2 2 0 10 5 1 1 6 13 2 0 7 17 1 0 8 14 1 0 8 1 1 6 9 11 1 0 10 8 1 0 11 15 2 0 11 13 1 0 9 12 1 1 12 16 1 0 14 12 2 0 17 10 1 0 M END
75,267,759
2.860011
1.016093
-4.586586
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3,899,365
CC(C)[C@@H]1C[C@@H](/C(O)=N\c2nc[nH]n2)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.8701 0.2619 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.4183 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -1.2159 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 -1.3662 4.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 0.0664 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.8977 -0.0507 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5299 -2.7386 1.2145 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6160 -3.1540 2.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7353 -2.0919 4.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0412 -2.1333 3.6863 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8149 -0.8826 5.4626 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -2.8090 3.6159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1160 -2.2213 -0.6107 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9391 -3.2594 -0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5584 -1.3441 5.2292 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -3.9859 2.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 7 1 0 4 11 1 0 5 2 1 0 6 5 1 6 6 3 1 0 7 8 1 1 8 12 2 0 9 15 2 0 10 9 1 0 10 4 2 0 12 9 1 0 13 6 1 0 13 14 1 0 14 7 1 0 15 11 1 0 16 8 1 0 M END
75,267,764
3.888254
2.840919
-1.626522
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5.741602
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3,899,366
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 3.0540 -2.9400 1.7270 C 0 0 0 0 0 3 0 0 0 0 0 0 3.7800 -1.9186 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4423 -4.4808 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 -1.3591 -0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -3.3615 0.2333 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3782 -2.4472 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1028 -3.9853 -0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7597 -3.2795 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5921 -3.6984 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -1.1117 0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 -2.6359 -0.7618 N 0 0 0 0 0 2 0 0 0 0 0 0 -4.3181 -3.1657 -0.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 -4.1337 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -4.7399 -1.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1662 -3.2898 -0.9772 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4041 -2.4225 0.8792 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 6 2 0 4 10 1 0 5 3 1 0 6 8 1 0 7 12 1 1 7 5 1 0 7 3 1 0 8 13 2 0 8 1 1 0 5 9 1 6 10 2 2 0 11 9 1 0 11 6 1 0 12 16 1 0 14 9 2 0 15 12 2 0 M CHG 2 12 1 16 -1 M RAD 2 1 2 11 2 M END
75,267,769
4.4446
0.657504
2.158551
-7.377006
-4.255861
3.121146
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3,899,368
O=C1C=C[C@@H](/C(O)=N\Cc2cc[nH]n2)C=N1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 2.3869 -0.1110 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 0.9669 -2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 -4.7504 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4222 -5.4522 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 1.4210 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 -2.1860 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 0.0134 -0.2343 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0017 -3.4025 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 2.3155 -1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1608 -0.4173 1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 2.4559 -0.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 -1.3340 1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -4.5345 -0.8908 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -3.2778 -0.4704 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5644 3.2981 -2.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2643 0.3229 1.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 2 9 1 0 2 1 2 0 4 3 2 0 6 12 1 0 7 5 1 0 7 10 1 1 8 3 1 0 8 6 1 0 9 11 1 0 10 16 1 0 10 12 2 0 11 5 2 0 13 14 1 0 13 4 1 0 14 8 2 0 15 9 2 0 M END
75,267,783
-1.229671
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-6.726654
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4.615051
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3,899,370
O=C1N=CC=C[C@@H]1C(=O)N1CCSCC1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 -1.2481 -1.0382 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 -1.1960 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -0.5210 2.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -0.6309 -2.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 -3.0819 -2.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -0.3042 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9045 -3.0237 -2.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 -0.7459 -0.5321 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0409 0.1248 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8765 -2.0087 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -0.0033 1.7583 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 -1.8716 -2.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8280 0.9041 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 -3.0847 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 -1.6183 -3.3662 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 2 0 4 6 1 0 4 12 1 0 5 7 1 0 5 12 1 0 8 2 1 0 8 9 1 0 9 11 1 0 8 10 1 1 10 14 2 0 11 3 2 0 12 10 1 0 13 9 2 0 15 6 1 0 15 7 1 0 M END
75,267,837
-3.877873
-0.578296
-0.835475
-6.062697
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3.548365
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Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=N2)[nH][nH]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.9677 -1.1493 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2021 4.5532 -0.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 5.5412 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 0.4271 -0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 -0.6230 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3956 3.2285 -1.5176 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3287 0.4520 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 5.2811 -2.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 2.3547 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 1.2614 -0.5203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -1.2321 0.8573 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 3.2906 -2.9937 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -0.6705 0.4941 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0807 4.2080 -3.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5450 5.9306 -3.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 2.7209 -1.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 3 2 2 0 4 7 1 0 4 5 2 0 5 11 1 0 6 9 1 6 6 2 1 0 7 13 1 0 8 3 1 0 9 10 1 0 10 7 2 0 12 6 1 0 13 11 1 0 14 12 2 0 14 8 1 0 15 8 2 0 16 9 2 0 M END
75,267,843
-2.566867
-8.143399
8.553216
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3.629999
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C[C@@H]1C[C@@H](/N=C(/O)Cc2cccc(F)c2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.0248 -0.3221 -4.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3951 3.2037 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1287 2.8144 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6447 3.3574 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -0.1283 -1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 2.7227 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 2.1073 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3918 -0.2779 -3.3703 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0945 2.5702 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 3.1148 -2.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6308 0.7224 -1.5208 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5319 0.6035 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8347 3.2670 -3.5084 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6296 -0.0125 -0.7776 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2084 0.8567 -3.8604 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 1.1001 -2.8569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4552 -0.1666 0.5097 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 3 2 0 4 2 1 0 5 11 1 0 6 9 2 0 8 5 1 0 9 7 1 0 9 3 1 0 10 6 1 0 10 4 2 0 11 14 1 1 12 7 1 0 12 17 1 0 13 10 1 0 14 12 2 0 15 8 1 0 15 16 1 0 16 11 1 0 M END
75,267,848
0.012693
2.03014
2.505057
-6.220523
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5.575613
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3,899,373
Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=C2)[nH][nH]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 9.3908 -0.7064 -1.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 5.0681 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 6.1443 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5629 0.9693 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 3.7529 1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1867 -0.2441 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 3.7100 0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4821 0.8953 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 6.0461 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3893 2.9202 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9269 4.7762 2.6948 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 1.6755 0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5225 -1.1219 0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5967 -0.3487 0.7242 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4505 7.0156 2.7611 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1168 3.4195 -0.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 7 1 0 2 3 2 0 3 9 1 0 4 8 1 0 5 11 2 0 6 4 2 0 6 13 1 0 7 5 1 0 8 12 2 0 8 14 1 0 9 11 1 0 9 15 2 0 7 10 1 1 10 12 1 0 13 14 1 0 16 10 2 0 M END
75,267,857
4.80584
-10.605683
-4.240932
-6.163379
-1.591866
4.571513
-20,584.751565
3,899,375
CCCC1=NC(=O)[C@@H]2C(=[SH]C(C)=C2CC)[N]1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 13.8181 -3.0384 -4.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 3.2594 -3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8358 4.0998 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7202 -2.2022 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0003 2.6874 -2.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0989 -1.1757 -4.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2218 3.0944 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4745 2.4829 -2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0411 -0.3420 -3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2805 1.5897 -2.9872 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8051 0.1744 -3.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6830 1.4719 -2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7869 -0.6090 -3.9873 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5432 0.6011 -2.8447 N 0 0 0 0 0 2 0 0 0 0 0 0 7.6601 -0.2028 -3.2269 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9596 2.6055 -1.1436 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 5 1 0 5 8 1 0 6 9 1 0 6 4 1 0 7 3 1 0 8 7 2 0 9 14 1 0 10 12 1 0 10 8 1 1 11 15 2 0 11 10 1 0 12 16 2 0 13 9 2 0 13 11 1 0 14 12 1 0 16 7 1 0 M RAD 1 14 2 M END
75,267,888
0.757599
3.447642
0.752404
-6.149773
-2.285756
3.864017
-28,567.055923
3,899,376
O=C1N=C(CCCCCl)N=C2C=CC=C[C@H]12
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 5.6310 -2.3513 -5.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2410 -2.3202 -3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.5097 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6971 -0.4355 1.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -2.4317 -5.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5052 -2.2895 -2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2026 -1.8518 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 0.8981 2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -2.5588 -4.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0683 -2.2933 -2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9816 -1.9344 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -1.8615 -4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0750 0.9933 3.8591 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -2.0860 -1.6051 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -1.7616 -2.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -1.5170 -5.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 6 2 0 3 4 1 0 4 8 1 0 5 1 2 0 9 5 1 6 7 3 1 0 8 13 1 0 9 10 1 0 10 6 1 0 10 14 2 0 11 14 1 0 11 7 1 0 12 9 1 0 12 15 1 0 15 11 2 0 16 12 2 0 M END
75,267,908
5.348169
-2.220963
-1.490834
-6.568828
-2.936108
3.63272
-30,204.67591
3,899,377
OC1=N[C@H](c2nc[nH]n2)N[C@H]2C=CS[C@@H]12
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 1.3026 -0.2257 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 -1.2363 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5487 1.8824 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6204 -0.0686 -0.0553 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8945 -1.4136 -0.7603 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9176 1.6571 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 1.0763 -1.9496 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6732 -1.2586 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 1.0000 -0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 3.0118 -0.6604 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.9632 -1.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0671 -0.1785 -2.5759 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 2.8855 -1.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0139 -2.4220 -2.6703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2356 -2.2481 -1.0277 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 4 1 1 0 5 4 1 0 6 9 1 0 7 6 1 1 7 11 1 0 8 5 1 0 9 3 2 0 10 3 1 0 4 11 1 6 12 8 2 0 12 7 1 0 13 6 2 0 13 10 1 0 14 8 1 0 5 15 1 6 15 2 1 0 M END
75,267,915
1.618904
2.260856
5.066219
-5.733439
-0.274835
5.458604
-28,772.5018
3,899,378
O=C1N=C(C2CCCCC2)N=C2[CH]C=[SH][C@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 -3.0814 -6.3518 11.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -6.6072 9.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 -5.0785 11.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1870 -6.7052 8.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9820 -5.1172 10.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1818 -1.6043 7.9956 C 0 0 0 0 0 3 0 0 0 0 0 0 -4.3022 -0.6728 7.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2422 -5.4736 8.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -2.4477 7.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 -1.9542 6.6992 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7230 -4.3192 7.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5574 -3.1414 5.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -3.5475 8.4577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -4.2013 6.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 -3.1119 4.7339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 -0.6753 5.7712 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 2 1 1 0 4 8 1 0 4 2 1 0 5 3 1 0 7 6 1 0 8 5 1 0 9 6 1 0 9 13 2 0 10 9 1 0 11 13 1 0 11 8 1 0 12 10 1 0 12 14 1 0 14 11 2 0 15 12 2 0 10 16 1 6 16 7 2 0 M RAD 1 6 2 M END
75,267,918
-2.26645
2.538551
3.375071
-6.557944
-2.786446
3.771498
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3,899,379
Cc1ccc(C2=NC(=O)[C@H]3S[CH]C=C3[N]2)o1
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 7.2205 11.3644 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7720 11.5080 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2544 10.4971 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 4.5633 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1652 3.4705 -0.6269 C 0 0 0 0 0 3 0 0 0 0 0 0 7.9957 10.8765 1.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 5.7925 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7448 9.3058 -0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 5.5677 -1.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8847 7.9534 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7801 6.5215 -2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2435 6.9724 0.0135 N 0 0 0 0 0 2 0 0 0 0 0 0 9.6661 7.7819 -1.7942 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6385 6.1990 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 9.5413 0.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9005 3.7648 -2.1837 S 0 0 0 0 0 0 0 0 0 0 0 0 2 6 2 0 3 8 2 0 3 2 1 0 5 4 1 0 6 1 1 0 7 12 1 0 7 4 2 0 8 15 1 0 9 7 1 0 10 8 1 0 10 12 1 0 11 9 1 0 11 13 1 0 13 10 2 0 14 11 2 0 15 6 1 0 9 16 1 1 16 5 1 0 M RAD 2 5 2 12 2 M END
75,267,927
-3.944689
0.597963
3.339864
-6.149773
-2.72386
3.425913
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3,899,380
O=C1N=C(c2ccco2)[N]C2=C[CH]S[C@H]12
RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 12.5074 -1.3779 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6934 -2.2338 -0.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -2.5360 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6522 -0.7221 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -3.2441 -0.6420 C 0 0 0 0 0 3 0 0 0 0 0 0 6.8850 -2.5941 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3975 -2.0408 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8228 -3.2400 -1.9458 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1508 -2.6272 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0751 -4.0874 -2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0128 -2.2129 -0.0595 N 0 0 0 0 0 2 0 0 0 0 0 0 9.2372 -3.5431 -1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 -5.0904 -2.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3745 -1.1090 0.7005 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 -4.0392 -2.1048 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 7 2 0 2 1 1 0 5 3 1 0 6 11 1 0 6 3 2 0 7 14 1 0 8 6 1 0 9 7 1 0 9 11 1 0 10 8 1 0 10 12 1 0 12 9 2 0 13 10 2 0 14 4 1 0 8 15 1 1 15 5 1 0 M RAD 2 5 2 11 2 M END
75,267,928
-1.092402
3.691855
2.221621
-6.40556
-2.819099
3.586461
-28,374.970563
3,899,383
O=C1C=C[C@@H](/C(O)=N\C[C@@H]2CCCOC2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.6909 0.3819 -2.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2366 -0.8004 -1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.1530 2.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6223 -2.7501 3.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.5781 -1.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -2.2031 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -4.2832 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5104 0.2106 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -1.0899 -0.3283 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6493 -2.8565 1.8066 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9920 -4.1386 2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -2.1135 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1303 -4.8677 2.0408 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -1.8518 -0.2689 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9995 -4.6652 3.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -1.7454 -0.0288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 1.2320 0.1117 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 9 1 0 3 4 2 0 5 17 1 0 7 10 1 0 7 13 2 0 9 6 1 6 9 8 1 0 10 3 1 0 11 4 1 0 11 15 2 0 10 12 1 6 13 11 1 0 14 6 1 0 14 12 2 0 16 12 1 0 17 8 1 0 M END
75,267,963
-2.601427
1.531685
0.459783
-6.623251
-2.429977
4.193274
-21,824.066501
3,899,384
C[C@@H]1C[C@@H](/C(O)=N\c2ccccc2)NN1
RDKit 3D 15 16 0 0 1 0 0 0 0 0999 V2000 0.4068 -0.9881 -1.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3744 5.9145 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 5.2252 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 5.2596 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7174 3.9006 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4941 3.9289 0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 0.6779 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 -0.8124 -0.4970 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6788 3.2250 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 0.9347 -0.6933 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2349 0.9173 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8933 1.9137 0.8712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -1.3156 -0.8911 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.1742 -1.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 -0.2975 0.9598 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 2 0 3 2 1 0 3 5 2 0 4 6 1 0 5 9 1 0 8 7 1 0 9 6 2 0 9 12 1 0 10 7 1 0 10 11 1 1 11 12 2 0 11 15 1 0 13 8 1 0 14 13 1 0 14 10 1 0 M END
75,267,965
-3.537449
-2.234775
-2.776833
-5.499421
0.038096
5.537517
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3,899,385
C[C@@H]1C[C@@H](/C(O)=N\CCc2ccccc2)NN1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 3.0076 2.3742 -4.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5964 -6.8838 -0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 -6.1583 -1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7259 -6.2618 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 -4.8206 -1.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1164 -4.9245 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7653 -2.7207 -0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5352 -1.7927 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5877 0.7655 -3.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1995 2.2426 -3.4759 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3846 -4.1817 -0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1882 0.5249 -1.7092 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4044 0.5552 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9726 -0.4202 -0.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 2.7677 -2.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 1.6273 -1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 1.7980 -0.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 10 1 1 6 2 4 2 0 3 5 2 0 3 2 1 0 4 6 1 0 5 11 1 0 7 8 1 0 8 14 1 0 9 12 1 0 10 9 1 0 10 15 1 0 11 7 1 0 11 6 2 0 12 16 1 0 12 13 1 1 13 17 1 0 13 14 2 0 15 16 1 0 M END
75,267,969
-3.087295
1.468757
-3.119272
-5.828679
0.168711
5.997389
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3,899,388
C[C@@H]1C[C@@H](/C(O)=N\c2ncccc2O)NN1
RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.5309 0.6404 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7458 4.6002 -0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3437 3.4276 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5668 4.4885 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 1.1354 0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 0.0696 -0.7327 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7127 1.3632 -0.2451 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7524 2.2018 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5526 2.1828 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8126 0.6266 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9833 3.3137 0.6622 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0410 0.9451 0.6094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 -0.3479 -1.5942 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 0.8533 -1.6412 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2492 1.0069 -0.9627 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4927 -0.6091 1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 6 2 4 2 0 3 8 2 0 3 2 1 0 4 11 1 0 6 5 1 0 7 5 1 0 7 10 1 1 8 9 1 0 9 12 1 0 9 11 2 0 10 12 2 0 10 16 1 0 13 6 1 0 14 13 1 0 14 7 1 0 15 8 1 0 M END
75,267,978
-0.046932
0.9494
-0.889309
-5.692622
-0.702054
4.990568
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3,899,389
O=C1C=C[C@@H](/C(O)=N\C[C@H]2COCCO2)C=N1
RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 -0.3585 1.5037 3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0362 2.3802 4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 -4.8915 4.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -5.0049 3.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -0.2607 4.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0962 -2.5356 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -3.7811 3.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0240 0.0589 3.5533 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8788 -3.8463 2.2269 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6879 1.9599 5.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0040 -0.3707 2.4262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 0.5692 5.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -1.4462 1.7637 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0496 2.7715 6.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 0.5386 2.1646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 -3.7208 4.6487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 -4.9551 2.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 1 2 2 0 2 10 1 0 4 3 1 0 5 12 2 0 9 6 1 1 7 16 1 0 8 5 1 0 9 17 1 0 9 7 1 0 10 12 1 0 10 14 2 0 8 11 1 6 13 6 1 0 13 11 2 0 15 11 1 0 16 3 1 0 17 4 1 0 M END
75,267,994
-3.493113
-1.581243
-2.059996
-6.672232
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Cc1cccc(C2=NC(=O)[C@H]3C=CC=CC3=N2)n1
RDKit 3D 18 20 0 0 1 0 0 0 0 0999 V2000 5.1660 2.1983 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4117 -6.1447 -1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7645 -5.0124 -2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 0.0510 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 1.1661 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 -6.0266 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 -3.8164 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 -1.1840 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 1.0158 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -4.7141 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0449 -3.6352 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4536 -1.2459 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -2.5501 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 -4.7786 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0599 -0.1704 -0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3064 -2.5583 -1.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6332 -3.5705 0.3765 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8143 -5.8123 0.8159 O 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 2 6 2 0 3 7 2 0 3 2 1 0 5 4 2 0 10 6 1 6 7 11 1 0 8 4 1 0 9 5 1 0 10 14 1 0 11 10 1 0 12 8 2 0 13 12 1 0 13 17 2 0 14 18 2 0 15 9 2 0 15 12 1 0 16 11 2 0 16 13 1 0 17 14 1 0 M END
75,268,019
2.592116
1.541264
-0.79128
-6.364743
-2.870801
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3,899,393
OC1=N[C@H](c2cnccn2)N[C@H]2C=CS[C@@H]12
RDKit 3D 16 18 0 0 1 0 0 0 0 0999 V2000 0.8283 -0.1454 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 2.9977 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4961 2.7748 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 -1.3788 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 1.7889 -2.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9167 -0.0185 0.2213 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0716 1.5660 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 -1.4365 0.3405 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8147 0.7091 -1.1341 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6730 -1.6061 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0352 2.5046 -2.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 2.0592 0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8993 1.0126 -0.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.6791 -1.3077 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1266 -2.8741 -0.8452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1466 -2.6286 0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 2 3 2 0 4 1 2 0 4 16 1 0 5 11 2 0 5 7 1 0 6 8 1 0 7 12 2 0 9 7 1 1 9 13 1 0 10 8 1 0 11 2 1 0 12 3 1 0 6 13 1 6 14 9 1 0 14 10 2 0 15 10 1 0 8 16 1 6 M END
75,268,020
-2.025351
0.687973
2.040949
-5.885823
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4.500763
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CCOC(=O)C/N=C(/O)[C@H]1C=CC=NC1=S
RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 7.2526 3.6945 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 2.6297 -1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 0.0170 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 0.1918 4.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6520 -1.3174 5.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7720 -0.5221 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -0.9902 3.1913 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2954 0.9130 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -0.9392 2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2615 -2.3187 3.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 -2.4116 5.2194 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 -0.7490 1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3569 1.5902 1.3004 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6622 -1.1119 3.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7290 1.3060 -0.9148 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9966 -3.6167 3.2333 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 15 1 0 3 5 1 0 4 3 2 0 6 8 1 0 6 12 1 0 7 10 1 0 7 4 1 0 8 13 2 0 9 14 1 0 7 9 1 1 10 11 1 0 11 5 2 0 12 9 2 0 15 8 1 0 16 10 2 0 M END
75,268,045
1.781226
4.886829
0.469108
-6.171542
-3.102098
3.069444
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3,899,397
[H]/N=C(/O)N[C@@H](C)/C(O)=N\c1cccc(C#N)c1
RDKit 3D 18 18 0 0 1 0 0 0 0 0999 V2000 2.8745 -0.9030 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6756 -2.0465 3.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -1.6364 4.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 -1.2192 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5568 0.4671 3.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 0.0771 5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5256 0.4796 -0.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0227 -0.3699 4.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 0.0431 2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7826 1.1189 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 2.3875 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 0.4341 5.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9866 3.0331 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0165 1.3373 -1.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2619 0.8894 1.6745 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 1.9469 -0.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 2.7075 -1.9827 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 2.7217 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7 1 1 6 2 3 2 0 4 2 1 0 5 8 2 0 6 12 3 0 7 10 1 0 8 3 1 0 8 6 1 0 9 4 2 0 9 5 1 0 10 15 2 0 11 13 2 0 13 18 1 0 14 11 1 0 14 7 1 0 15 9 1 0 16 10 1 0 17 11 1 0 M END
75,268,064
1.140002
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C[C@@H]1C[C@@H](/N=C(/O)c2cnsn2)NN1
RDKit 3D 14 15 0 0 1 0 0 0 0 0999 V2000 0.5900 0.0988 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9485 1.1796 -0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7172 0.2391 -3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 -0.1010 -0.6084 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2192 0.6998 -1.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2996 0.6762 -1.2717 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5564 0.6752 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5746 0.3589 -4.1319 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3165 0.6269 -0.2437 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6078 -0.9672 -1.6938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 -0.7097 -1.7865 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4676 1.1437 -1.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4356 0.6961 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9677 1.0155 -3.5068 S 0 0 0 0 0 0 0 0 0 0 0 0 4 1 1 6 2 4 1 0 3 5 1 0 5 7 1 0 6 2 1 0 6 9 1 1 7 9 2 0 7 13 1 0 8 14 1 0 8 3 2 0 10 4 1 0 11 10 1 0 11 6 1 0 12 5 2 0 14 12 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 2.6363 -1.7910 -7.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2426 1.3221 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2202 0.3611 -3.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 -1.7799 -5.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5753 -2.7241 -7.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6186 0.8495 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0313 -0.9125 -2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5707 -0.2751 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0372 0.1201 -2.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4434 -2.7446 -4.8799 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8897 -3.9640 -5.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3862 -3.0280 -3.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 -3.7250 -6.8105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6429 -2.2218 -2.7406 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 -5.1081 -5.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0327 -4.2114 -3.7093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4689 0.7019 -0.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 2 6 1 0 3 2 1 0 3 9 1 0 4 10 1 0 5 1 1 0 5 13 2 0 6 17 1 0 9 7 1 6 8 17 1 0 9 8 1 0 10 12 1 1 11 15 2 0 11 10 1 0 12 14 2 0 13 11 1 0 14 7 1 0 16 12 1 0 M END
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 1.1863 0.0367 -0.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7801 1.8273 1.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.6338 1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2878 -3.5022 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 -4.0345 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.4957 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1180 -1.6395 1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9134 -0.8618 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 -2.2309 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3344 -0.6371 0.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5833 -3.3761 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7715 -2.4474 1.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2949 -2.1295 1.4643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 -1.7871 1.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4582 0.2968 -0.3271 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6900 -3.8667 0.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -3.4831 2.4989 O 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 2 3 1 0 4 5 2 0 4 9 1 0 5 11 1 0 6 2 1 0 7 13 2 0 8 10 1 0 9 7 1 0 9 12 1 1 10 14 1 1 10 3 1 0 11 16 2 0 11 13 1 0 12 14 2 0 12 17 1 0 15 8 1 0 15 6 1 0 M END
75,268,095
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RDKit 3D 16 17 0 0 1 0 0 0 0 0999 V2000 0.1612 0.7637 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6354 0.1049 4.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 0.0222 2.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 1.3437 4.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5643 1.4489 -1.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 2.3672 3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9750 1.1753 1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 0.3126 -1.8404 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0826 1.1810 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 0.8010 -1.8589 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6871 0.3721 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 2.4646 4.2518 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2119 -0.4238 -2.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 -0.3701 -2.7162 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 -0.7749 -0.2123 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 1.4347 0.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 8 1 1 6 2 4 2 0 3 2 1 0 6 12 2 0 7 9 1 0 8 5 1 0 9 3 2 0 9 6 1 0 10 5 1 0 10 11 1 1 11 15 2 0 11 16 1 0 12 4 1 0 13 14 1 0 13 8 1 0 14 10 1 0 16 7 1 0 M END
75,268,101
-0.33061
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RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 0.0596 -0.2255 -2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -0.6299 -3.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 0.2549 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 4.1660 2.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 4.7042 3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4459 1.3689 -0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 0.1445 -1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 0.5343 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8218 2.9171 1.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 3.1445 1.5344 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6653 4.3459 3.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0444 1.7879 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5323 1.0610 0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 3.4333 2.6597 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 4.8162 4.4853 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1462 1.3380 2.9405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.9941 -0.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 2 1 1 0 3 7 1 0 4 5 2 0 5 11 1 0 6 13 1 0 7 17 1 0 8 17 1 0 8 6 1 0 9 14 2 0 10 12 1 1 10 9 1 0 10 4 1 0 11 15 2 0 12 16 1 0 13 12 2 0 14 11 1 0 M END
75,268,105
2.357669
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RDKit 3D 17 18 0 0 1 0 0 0 0 0999 V2000 0.5787 -4.6472 2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1367 -3.3951 2.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 -5.2914 1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.7903 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7457 -4.6850 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1922 -2.8205 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -1.5580 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 3.7428 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3282 4.4387 -1.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9550 1.2833 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3072 -3.4213 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 2.4195 -0.6453 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5597 -1.0228 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 0.1892 -1.6582 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6836 4.0599 -2.2136 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 2.7428 -1.6642 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2902 -1.9504 -2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 1 1 0 4 2 1 0 5 11 1 0 5 3 2 0 6 11 1 0 7 6 2 0 9 8 1 0 12 10 1 6 11 4 2 0 12 8 1 0 13 7 1 0 14 13 2 0 14 10 1 0 15 9 1 0 15 16 1 0 16 12 1 0 17 13 1 0 M END
75,268,110
-3.499277
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RDKit 3D 16 16 0 0 1 0 0 0 0 0999 V2000 0.8303 -0.4689 1.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 1.3362 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8856 0.7501 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 1.8647 -0.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 2.0333 -1.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7468 2.1905 -1.7504 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2626 1.8173 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0979 0.9728 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 3.3607 -1.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3767 0.8412 1.3661 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 3.2829 -1.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 2.7706 -2.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 2.2275 -1.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 3.0104 0.9734 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0824 0.2715 -0.9406 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2968 4.5778 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 2 3 2 0 4 7 1 0 5 11 1 0 5 4 1 0 6 9 1 1 6 2 1 0 7 14 1 0 7 10 2 0 8 3 1 0 9 16 1 0 11 9 2 0 12 6 1 0 12 13 2 0 13 8 1 0 15 8 2 0 M END
75,268,128
-2.579054
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RDKit 3D 15 17 0 0 1 0 0 0 0 0999 V2000 -0.4739 0.2460 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 -0.2091 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -4.4568 -4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8526 -4.1575 -2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -2.1377 -4.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4220 -1.1221 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 -3.5157 -5.2022 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3475 -1.8457 -3.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 -2.8496 -2.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1061 -1.3072 -1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -0.4823 -3.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -3.4542 -5.7780 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -2.5983 -1.5302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -0.3093 -2.2125 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 0.4214 -4.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 4 2 0 4 9 1 0 5 8 2 0 6 2 1 0 6 1 1 0 7 5 1 0 7 3 1 0 8 11 1 0 8 9 1 0 9 13 2 0 10 6 1 0 11 14 1 0 7 12 1 1 13 10 1 0 14 10 2 0 15 11 2 0 M END
75,268,166
0.272545
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CCOC(=O)[C@@H](C)/N=C(/O)[C@@H]1C=CC(=O)N=C1
RDKit 3D 17 17 0 0 1 0 0 0 0 0999 V2000 2.0474 1.4905 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 0.8486 3.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 1.5081 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6126 -2.7916 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7586 -4.0202 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2607 -3.4809 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1376 0.2072 1.6869 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3389 -2.3878 0.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6685 -5.0206 -1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 -2.0024 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 1.2207 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4192 -4.6514 0.1122 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 -0.9279 1.8787 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -6.1364 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -2.9849 1.5198 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 2.3691 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 0.6603 -0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 3 1 1 0 3 17 1 0 4 8 1 0 5 4 2 0 5 9 1 0 7 13 1 0 7 2 1 1 8 6 1 0 8 10 1 1 9 12 1 0 10 15 1 0 10 13 2 0 11 16 2 0 11 7 1 0 12 6 2 0 14 9 2 0 17 11 1 0 M END
75,268,210
-0.309587
2.990023
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