CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
5,389,371 | CN1CCN(Cc2c(O)ccc3c(-c4ccccc4)cc(=O)oc23)CC1 |
5,389,374 | CN1CCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)CC1 |
5,389,391 | CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12 |
5,389,392 | Cc1cc(=O)oc2c(CN3CCCCC3)c(O)c(Cl)cc12 |
5,389,393 | Cc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12 |
5,389,431 | COC(=O)c1ccc(C2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 |
5,389,435 | CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CCOCC2)c1O |
5,389,480 | Cc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O |
5,389,487 | CC1CCC/C(=C\Nc2ccccc2C(=O)O)C1=O |
5,389,492 | Cc1c(C)c2cc(Cl)c(O)c(CN3CCN(C)CC3)c2oc1=O |
5,389,495 | CCCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12 |
5,389,511 | CCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 |
5,389,516 | Cc1c(O)c(CN2CCCCC2)cc2c3c(c(=O)oc12)CCC3 |
5,389,530 | Cc1c(O)c(CN2CCCC(C)C2)cc2c3c(c(=O)oc12)CCC3 |
5,389,552 | O=c1oc2c(CN3CCCCC3)c(O)ccc2c2c1CCCCC2 |
5,389,553 | CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)c(Cl)cc12 |
5,389,560 | CCCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12 |
5,389,605 | CCc1c(C)c2cc(Cl)c(O)c(CN3CCCCC3)c2oc1=O |
5,389,607 | Cc1c(C)c2cc(Cl)c(O)c(CN3CCCC(C)C3)c2oc1=O |
5,389,637 | CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12 |
5,389,639 | CCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 |
5,389,677 | CCCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12 |
5,389,688 | Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 |
5,389,705 | COc1ccc(Oc2c(C)oc3c(CN(C)C)c(O)ccc3c2=O)cc1 |
5,389,711 | O=c1c(-c2ccccc2)coc2c(CN3CCCC3)c(O)ccc12 |
5,389,715 | Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1Oc1ccccc1Br |
5,389,725 | Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccccc1 |
5,389,744 | COC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1 |
5,389,748 | CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O |
5,389,750 | Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCC3 |
5,389,761 | COc1ccccc1Oc1coc2c(CN3CCN(C)CC3)c(O)ccc2c1=O |
5,389,772 | Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1 |
5,389,774 | COc1cccc(Oc2c(C)oc3c(CN4CCOCC4)c(O)ccc3c2=O)c1 |
5,389,776 | CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccc(OC)c(OC)c4)c(C)oc23)CC1 |
5,389,781 | CC(O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C/c1ccccc1 |
5,389,796 | COC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2OC)c1C |
5,389,798 | COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1 |
5,389,800 | COc1ccccc1Oc1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O |
5,389,808 | COc1cccc(Oc2coc3c(CN4CCOCC4)c(O)ccc3c2=O)c1 |
5,389,809 | CC(C)N1C[C@@]23C=C[C@@H](O2)C(C(=O)OCc2ccccc2)[C@H]3C1=O |
5,389,814 | CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccncc2)c1C |
5,389,823 | CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCN(C)CC4)c(O)ccc3c2=O)cc1 |
5,389,824 | O=c1c(-c2ccc(Br)cc2)coc2c(CN3CCOCC3)c(O)ccc12 |
5,389,827 | Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccc(Br)cc1 |
5,389,828 | O=c1c(-c2ccc3c(c2)OCCO3)coc2c(CN3CCOCC3)c(O)ccc12 |
5,389,846 | C/C(Cl)=C\Cn1c(NCCCn2ccnc2)nc2c1c(=O)n(C)c(=O)n2C |
5,389,856 | COc1ccccc1-c1coc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O |
5,389,864 | CCOc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O |
5,389,869 | COc1ccc(-c2c(C)oc3c(CN4CCN(CCO)CC4)c(O)ccc3c2=O)cc1OC |
5,389,874 | COc1ccccc1Oc1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O |
5,389,889 | CCCOC(=O)C1[C@H]2C(=O)N(CCc3ccccc3)C[C@]23C=C[C@H]1O3 |
5,389,890 | COC(=O)[C@H](C)NC(=O)Nc1ccc(OC)cc1OC |
5,389,897 | COc1ccccc1-c1c(C)oc2c(CN3CCN(CCO)CC3)c(O)ccc2c1=O |
5,389,907 | Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1ccc(Cl)cc1 |
5,389,912 | CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccco2)c1C |
5,389,927 | Cc1c(O)c(CN2CCCC2)cc2c3c(c(=O)oc12)CCCC3 |
5,389,965 | CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccncc2)C1c1ccccc1F |
5,390,001 | O=C(Cc1cc(=O)oc2cc(O)ccc12)NCC1CCC(C(=O)O)CC1 |
5,390,004 | CCc1cc2c(CN3CCN(CCO)CC3)cc(=O)oc2cc1O |
5,390,005 | CCc1cc2c(CN3CCN(C)CC3)cc(=O)oc2cc1O |
5,390,015 | CCOC(=O)c1ccc(-c2c(C(=O)OCC)oc3cc(O)c(CC)cc3c2=O)o1 |
5,390,031 | CCOC(=O)C1=C(C)N2C(=C(C#N)[C@@H]1c1ccc(C(=O)OC)cc1)SC[C@@]2(O)C(C)(C)C |
5,390,049 | O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCC2 |
5,390,070 | COc1ccccc1-c1c(C)oc2c(CN3CCN(C)CC3)c(O)ccc2c1=O |
5,390,080 | CC1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCN(C)C)C3c3ccccc3F)ccc2O1 |
5,390,081 | CCc1cc2c(CN3CCN(CC)CC3)cc(=O)oc2cc1O |
5,390,082 | CCc1cc(=O)oc2c(C)c(O)c(CN3CCCCC3)cc12 |
5,390,086 | CCc1cc(=O)oc2c(C)c(O)c(CN(C)C)cc12 |
5,391,089 | Cc1cc(=O)oc2c(CN(C)Cc3ccccc3)c(O)ccc12 |
5,391,770 | CCc1cc2c(=O)c(-n3cnc4ccccc43)coc2cc1O |
5,396,969 | CCN(CC)S(=O)(=O)c1ccccc1/C=N\O |
5,397,398 | COc1ccccc1Oc1coc2cc(O)ccc2c1=O |
5,398,663 | O=C(NCc1ccco1)c1cc2ccc(O)cc2oc1=O |
5,401,039 | Cc1nc(C)c2c(=O)cc(-c3ccccc3)[nH]c2n1 |
5,407,185 | CCOC(=O)c1cc(-c2ccc(/C=N\n3cnnc3)o2)ccc1Cl |
5,408,272 | O=C1/C(=N/n2cnnc2)c2ccccc2N1Cc1ccccc1 |
5,411,856 | CN1/C(=N\O)c2cccc3cccc1c23 |
5,413,051 | CCCc1cc2c(=O)c(-c3ccccn3)c(C)oc2cc1O |
5,417,112 | COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN(C)C)cc23)cc1 |
5,417,210 | CCOc1ccccc1Oc1coc2cc(O)ccc2c1=O |
5,421,461 | CCc1c(C)c2ccc(O)c(CN(C)C)c2oc1=O |
5,428,525 | COC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O |
5,429,720 | Cc1c(Cc2ccccc2)c(=O)oc2c(CN(C)C)c(O)c(Cl)cc12 |
5,439,007 | CCN1CCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)coc23)CC1 |
5,459,346 | Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O |
5,471,349 | CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12 |
5,497,677 | O=c1oc2cc(O)ccc2cc1-c1ccc(F)cc1 |
5,498,460 | Cc1ccccc1-c1coc2cc(O)ccc2c1=O |
5,541,361 | CCOC(=O)/C=C1\Nc2ccccc2SC1=O |
5,553,318 | CCCCc1cc(=O)oc2c(CN(C)C)c(O)ccc12 |
5,565,727 | CCOC(=O)/N=C(/NC(=O)Nc1ccc(C(=O)OCC)cc1)OC |
5,622,697 | CCCCc1cc(=O)oc2c(CN3CCCC3)c(O)c(Cl)cc12 |
5,664,087 | c1ccc2nc3[nH]cnc3nc2c1 |
5,665,649 | COC(=O)c1cc(-c2c(C)oc3cc(O)ccc3c2=O)c(C)o1 |
5,665,973 | Cc1oc2c(CN(C)C)c(O)ccc2c(=O)c1-c1cscn1 |
5,678,335 | N#C/C(C(=O)Oc1ccccc1)=C1\C=CC=CN1 |
5,678,341 | CCOC(=O)c1sc(/N=C/Nc2nc(C)c(C(=O)OCC)s2)nc1C |
5,702,224 | O=C1N=C([O-])CN1/N=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 |
5,738,668 | Cc1c(O)ccc2c3c(c(=O)oc12)CCC(C)C3 |
5,739,113 | CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(OC)c2)C1c1ccccn1 |
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