CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
135,449,530 | CC1(C)N=C(/C=N/O)CN1O |
135,449,551 | CCOC(=O)C/N=C1\CC(C)(C)CC2=C1Sc1ncnc(N(C)C)c1N2 |
135,449,553 | O/N=C1\CC(O)Cc2nonc21 |
135,449,555 | CCCCCCc1cc2cc(-c3nnc(-c4ccccc4O)o3)c(=O)oc2cc1O |
135,449,558 | O=c1oc2c(CN3CCCCC3)c(O)ccc2cc1-c1nc2ccccc2[nH]1 |
135,449,604 | CSc1nc2[nH]c3c(c2c2nnnn12)CCCC3 |
135,449,606 | CC1(C)CC(=O)C=C(/N=C/C2=C(O)CC(C)(C)CC2=O)C1 |
135,450,616 | COc1ccc(/N=c2\oc3cc(O)ccc3cc2C(=O)NCC2CCCO2)cc1 |
135,450,624 | COc1ccccc1NC(=O)c1cc2ccc(O)cc2o/c1=N\O |
135,450,629 | Cc1cc(=O)[nH]c2n[nH]c(-c3ccccc3)c12 |
135,450,649 | CCOC(=O)c1snc2c(=O)[nH]cnc12 |
135,450,661 | COc1ccc(N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)CC2)cc1 |
135,450,666 | CCCCCCn1c(=O)c(-c2nc3ccccc3c(=O)[nH]2)c(O)c2ccccc21 |
135,450,670 | COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(=O)NCC1CCCO1 |
135,454,083 | Nc1nc2c(c(=O)[nH]1)N[C@H](CCNc1ccc(C(=O)O)cc1)CN2 |
135,456,260 | Cc1[nH]nc(/N=C/C2=C(O)CC(c3ccco3)CC2=O)c1-c1ccccc1 |
135,456,842 | COc1ccccc1/N=c1\oc2cc(O)ccc2cc1C(N)=O |
135,460,905 | O=C1CCCC2=C1C(c1ccncc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2 |
135,461,517 | O=c1[nH]c(-c2ccc(Cl)cc2)nc2c1cnn2-c1ccccc1 |
135,463,169 | Cc1cccc(/N=c2\oc3cc(O)ccc3cc2C(N)=O)c1 |
135,465,190 | O=c1cc(-c2ccccc2)nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)[nH]1 |
135,468,512 | O=c1[nH]c(NCCO)nc2c1C1(CCCCC1)Cc1ccccc1-2 |
135,470,182 | CCCCN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N |
135,473,118 | COCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(C)cc2)n1 |
135,476,420 | Cc1ccc(CSc2nc3c(c(=O)[nH]2)C(c2ccncc2)C2=C(CCCC2=O)N3)cc1 |
135,476,760 | COc1ccc2c(c1)[n+]([O-])c(/C(C)=N/NC(N)=S)c(C)[n+]2[O-] |
135,481,025 | C[C@H](O)[C@H](O)[C@@H]1CNc2nc(N)[nH]c(=O)c2N1 |
135,482,450 | CCOC(=O)C1=C(C)Nc2nc(SCC)[nH]c(=O)c2C1c1ccncc1 |
135,484,652 | C[C@H](O)[C@H](O)[C@@H](O)c1cnc2nc(N)[nH]c(=O)c2n1 |
135,485,415 | Cn1c(/C(C#N)=C(\O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc2ccccc21 |
135,485,440 | NC(N)=N/N=C\c1ccc(O)c(C(=O)O)c1 |
135,485,442 | CCOc1ccc2c(ccc(/C=C\c3cc(C)c4cccnc4c3O)[n+]2C)c1 |
135,485,446 | N/N=C1/CC(=O)NC(=O)N1 |
135,485,459 | O=c1cnnc(SCCc2ccccc2)[nH]1 |
135,485,462 | COC(=O)c1ccc(Nc2nc(C)cc(=O)[nH]2)cc1 |
135,496,644 | CCSc1nc2c(c(=O)[nH]1)C(c1ccccn1)C1=C(CC(C)(C)CC1=O)N2 |
135,500,495 | CCOC(=O)c1ccc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(C)(C)CC3=O)CC2)cc1 |
135,510,453 | O=c1[nH]c(NC2CCCCC2)nnc1Cc1ccccc1 |
135,511,646 | CSc1nc2c(c(=O)[nH]1)C(c1ccncc1)C(C(=O)OC(C)C)=C(C)N2 |
135,513,621 | COc1cc(/C=N/n2nnnc2N)ccc1O |
135,513,635 | Cc1[nH]nc(/N=C/C2=C(O)CC(C)(C)CC2=O)c1-c1ccccc1 |
135,513,636 | COc1cc(-c2c(C#N)c(=O)[nH]c3c2c(C)nn3-c2ccccc2)ccc1O |
135,544,647 | CC1(C)CC(=O)C2=C(C1)Nc1nc(SCCN3CCOCC3)[nH]c(=O)c1C2c1cccs1 |
Subsets and Splits