CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
658,094 | CN1CCc2nc(SCC(=O)OC(C)(C)C)c(C#N)cc2C1 |
658,096 | CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2 |
658,098 | COC(=O)CSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3 |
658,101 | COC(=O)CSc1nc(-c2cccs2)ccc1C#N |
658,113 | O=C1NC(c2cccs2)Nc2ccccc21 |
658,120 | Brc1cccc(-c2nnc3n2CCCCC3)c1 |
658,121 | CCOC(=O)c1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3 |
658,122 | O=C(O)COc1cccc2nsnc12 |
658,123 | CCCCCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2 |
658,124 | [O-][N+]1=C(c2cccs2)CN(O)C1 |
658,125 | O=C(O)Cc1cc2c(s1)CCCCC2 |
658,132 | CCOC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCCC2 |
658,135 | Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)c4c(c3C#N)CC(C)(C)OC4)CC2)cc1 |
658,142 | CCOC(=O)c1c(C)[nH]c(/C=N/c2ccccc2)c1O |
658,157 | C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3 |
658,189 | N#Cc1c2c(c(-c3ccco3)[nH]c1=O)CCCC2 |
658,192 | CCOC(=O)c1[nH]c2ccccc2c1/N=C/N(CC)CC |
658,196 | N#Cc1c2c(c(-c3ccccc3)[nH]c1=O)CCCC2 |
658,197 | COc1ccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC |
658,200 | CCCn1c(N2CCN(CC(=O)c3c[nH]c4ccccc34)CC2)nc2c1c(=O)[nH]c(=O)n2C |
658,202 | Cn1ncc(/N=C/c2c(O)ccc3ccccc23)c1C(=O)N1CCOCC1 |
658,203 | CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CCN(C)C3 |
658,221 | CCN(CC)C(=O)c1sc2nc(-c3cccs3)cc(-c3cccs3)c2c1N |
658,226 | CCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2 |
658,227 | Cc1cc(C)c(NC(=O)OCCN2CCOCC2)c(C)c1 |
658,229 | COC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(C)C3 |
658,231 | CC(C)c1nc(N2CCOCC2)c(C#N)c2c1COC(C)(C)C2 |
658,233 | O=c1[nH]nc2n1CCCCC2 |
658,238 | N#Cc1c(NCCCO)nc(-c2ccccc2)c2c1CCCC2 |
658,239 | COc1cc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc2c1OCO2 |
658,242 | CCCCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2 |
658,244 | CCOC(=O)c1[nH]c2ccc(C)cc2c1/N=C/N(CC)CC |
658,245 | CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CCCC3)CC1 |
658,252 | N#Cc1c(N2CCOCC2)nc(-c2ccco2)c2c1CCCC2 |
658,256 | CC(C)c1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 |
658,260 | COC(=O)CSc1nc(N)c2c3c(sc2n1)CCCC3 |
658,267 | CCCc1nc(N2CCCC2)c(C#N)c2c1CCCC2 |
658,269 | CC(C)CCNc1nc2c(cc1C#N)COC(C)(C)C2 |
658,274 | Cc1cc(CC(=O)O)c(C)cc1CC(=O)O |
658,286 | CCOC(=O)CC(=O)CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N |
658,307 | CSc1nc(N2CCOCC2)c2ccccc2n1 |
658,314 | CCN(CC)c1ccc2cc(C(=O)Nc3ccccn3)c(=O)oc2c1 |
658,317 | CC(=O)N1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccoc3)[C@H]2C1 |
658,322 | CCOC(=O)COn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21 |
658,328 | N#Cc1c(N)n(CCSc2ccccc2)c2nc3ccccc3nc12 |
658,332 | N#Cc1c(N)n(CCCN2CCOCC2)c2nc3ccccc3nc12 |
658,339 | CCC(=O)Nc1nc2ccccc2n1CCN(C)C |
658,344 | C/C(N)=C(\C#N)C(=O)NCCc1ccccn1 |
658,355 | CCOC(=O)C1=C(C(C)=O)C(c2cccnc2)C(C#N)=C(N)O1 |
658,388 | N#CC1=C(N)C(C#N)(C#N)[C@H](c2ccncc2)[C@H]2CN(C(=O)OCc3ccccc3)CC=C12 |
658,395 | CCn1cc(C(=O)NCc2ccco2)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 |
658,399 | O=C(CN1CCOCC1)OCCCC1CCCCC1 |
658,400 | CCN1CCc2c(C#N)c(N3CCCCC3)nc(N3CCOCC3)c2C1 |
658,407 | Cc1cc(C)nc(N2CCN(c3nc(C)cc(C)n3)CC2)n1 |
658,409 | CCOC(=O)c1sc2ncnc(OC)c2c1C |
658,426 | CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCCO)c2C1 |
658,440 | CC1(C)Cc2c(c(-c3ccccc3)[nH]c(=O)c2C#N)CS1 |
658,444 | CCCCn1c(-c2ccccc2)nnc1-c1ccccc1 |
658,445 | CC1(C)CC(=O)C2=C(C1)N(c1cccc(O)c1)C1=C(C2)C(=O)CC(C)(C)C1 |
658,446 | CNC(=O)c1cc2cc(OC)ccc2oc1=N |
658,448 | Cn1c(=O)c(-c2ccccc2)nn2c3ccccc3nc12 |
658,451 | CC1(C)Cc2c(c(-c3ccco3)[nH]c(=O)c2C#N)CS1 |
658,456 | Nc1nc(-c2ccc(Cl)cc2Cl)cn1N |
658,457 | CCN1CCc2c(C#N)c(N3CCOCC3)nc(NCc3ccccc3)c2C1 |
658,465 | CC(C)c1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2 |
658,469 | CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccccc4)CC3)nc(-c3ccco3)c2CS1 |
658,475 | N#CC1=C(C2CC2)CC(c2ccccc2)C(C#N)=C1N |
658,487 | CN(C=O)CP(=O)(O)CCN1CCCC1=O |
658,491 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCSCC1 |
658,502 | CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C#N)c(N)c23)CS1 |
658,506 | COc1ccc2[nH]c3c(=O)n(Cc4ccco4)cnc3c2c1 |
658,533 | CCc1nc(NCC(C)C)c(C#N)c2c1COC(C)(C)C2 |
658,537 | CNC(=O)N(O)C1N(C)C(=O)N(CC(=O)OC)C1(C)C |
658,540 | CCN1CCc2c(C#N)c(N3CCCCC3)nc(NCc3ccccc3)c2C1 |
658,542 | CCCCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2 |
658,545 | CCOc1cc(C2Nc3ccccc3C(=O)N2c2ccccc2OC)ccc1O |
658,547 | CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(-c3ccco3)c2CS1 |
658,554 | CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O |
658,556 | c1ccc2c(c1)[nH]c1c(N3CCN(C4CCCCC4)CC3)ncnc12 |
658,557 | O=c1c2c3c(sc2nc2n1CCCS2)CCCC3 |
658,567 | Oc1ccc(/C=N/c2cccc3ncccc23)c(O)c1 |
658,573 | COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccco2)c1C#N |
658,575 | Cn1c(=O)c2c(nc(N3CCOCC3)n2CC(=O)c2ccccc2)n(C)c1=O |
658,576 | CCCCc1nc(NCCNC(=O)c2ccco2)c(C#N)c2c1CSC(C)(C)C2 |
658,578 | Cn1c(N)c(S(=O)(=O)c2ccc(Br)cc2)c2nc3ccccc3nc21 |
658,579 | CNc1nc(C)c(C#N)cc1C(C)=O |
658,586 | CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2 |
658,593 | CC(=O)Nc1cccc2c1OCCO2 |
658,594 | O=c1c2c3c(sc2n2cnnc2n1-c1ccccc1)N(Cc1ccccc1)CCC3 |
658,608 | O=C(CCNc1ccccc1)c1ccc2c(c1)OCO2 |
658,610 | CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3 |
658,614 | CCN(CC)c1ccc2c(c1)OC(N)=C(C#N)C2c1cccnc1 |
658,656 | CN(C)/C=C1\N=C(c2cccs2)OC1=O |
658,662 | CCN1CCc2c(C#N)c(NCc3ccccc3)nc(NCCO)c2C1 |
658,668 | CCOc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1 |
658,669 | CCN(CC)c1ccc2cc(-c3nnc(-c4ccncc4)o3)c(=O)oc2c1 |
658,672 | CCCCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 |
658,680 | CCc1nc(NCC2CCCO2)c(C#N)c2c1COC(C)(C)C2 |
658,681 | CCOC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)C1c1ccncc1 |
658,689 | CCc1nc(N2CCCC2)c(C#N)c2c1CCCC2 |
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