CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
664,146 | C=CCn1c(-c2cccs2)nc2nc3ccccc3nc21 |
664,150 | CCC(C)n1c(-c2cccs2)nc2nc3ccccc3nc21 |
664,159 | COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCCC2)cc1 |
664,162 | COc1ccc(-n2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)c(OC)c1 |
664,166 | COc1ccc(CCCc2nnc(SCC(=O)Nc3ncc(C)s3)o2)cc1 |
664,168 | CN(C)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N |
664,172 | C=CCn1c(-c2ccccc2)nc2nc3ccccc3nc21 |
664,176 | COC(=O)[C@H](C)NC(=O)Nc1ccc(C)c(C)c1 |
664,177 | Cc1nnc2sc(-c3ccc(-c4ccc(Cl)c(C(F)(F)F)c4)o3)nn12 |
664,180 | CCCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21 |
664,183 | CC(C)c1nnc(NC(=O)CCC(=O)NCc2ccc3c(c2)OCO3)s1 |
664,186 | CCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 |
664,196 | C=CCNc1ncnc2c1[nH]c1ccc(C)cc12 |
664,201 | COCCn1c(-c2ccco2)nc2nc3ccccc3nc21 |
664,205 | Cc1nc2c(c(=O)n1CCC(C)C)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 |
664,210 | COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4cccc(C)c4nc32)cc1 |
664,211 | COc1ccc(-c2ccc(-c3noc(-c4ccncc4)n3)c(OC)n2)cc1 |
664,218 | COCCCN1C(=O)c2ccc(C(=O)NCc3ccco3)cc2C1=O |
664,227 | CCN(CC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccnc1 |
664,229 | COCCCN1CN(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21 |
664,237 | COc1cc2c(cc1OC)-c1cc(NC3CCCCC3)nc(=O)n1CC2 |
664,239 | COCCn1c(=N)c(C(=O)NCCc2ccc(OC)cc2)cc2c(=O)n3cccc(C)c3nc21 |
664,242 | COCCCn1c(-c2ccc(OC)cc2)nc2nc3ccccc3nc21 |
664,244 | Cc1coc(C)c1C(=O)CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21 |
664,247 | CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1cccs1 |
664,248 | COc1ccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)cc1 |
664,254 | CCCCOCCCn1c(-c2ccco2)nc2nc3ccccc3nc21 |
664,257 | CCc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(C)c2c1 |
664,260 | COc1ccccc1-c1nc(C#N)c(N2CCN(Cc3ccccc3)CC2)o1 |
664,284 | CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(F)cc12 |
664,286 | COc1cc2c(cc1OC)-c1cc(NC3CC3)nc(=O)n1CC2 |
664,289 | COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cc(OC)ccc2OC)cc1 |
664,292 | CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccncc1 |
664,307 | CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 |
664,308 | COc1ccc(-c2nc(C#N)c(N3CCOCC3)o2)cc1OC |
664,311 | CCN1c2ccccc2-c2nc3ccccc3n2C1c1ccccn1 |
664,316 | O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccccc1O |
664,320 | CC(C)OCCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 |
664,328 | N#Cc1nc(-c2cccc3ccccc23)oc1N1CCCCC1 |
664,331 | O=C1CCCC2=C1C1(CCCC1)N=C(Nc1nc3ccccc3o1)N2 |
664,334 | O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCc4ccccc43)ncc21 |
664,336 | Cc1cc(=O)oc(C)c1C(=O)Nc1cnc2ccccc2c1 |
664,338 | COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1OC |
664,345 | C=CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(C)C |
664,350 | CC(C)Cn1c(-c2cccs2)nc2nc3ccccc3nc21 |
664,354 | CCN(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1ccccc1OC |
664,369 | COc1ccc(-c2ccc(-c3noc(C(C)C)n3)c(OC)n2)cc1 |
664,373 | C=CCNc1ncnc2c1[nH]c1ccccc12 |
664,380 | COc1ccccc1-c1nc(C#N)c(N2CCN(C(c3ccccc3)c3ccccc3)CC2)o1 |
664,381 | COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1 |
664,382 | N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1 |
664,389 | CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC)cnc21 |
664,390 | N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CC1CCCO1 |
664,406 | COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1 |
664,429 | COc1ccc(CCNc2oc(-c3ccccc3OC)nc2C#N)cc1 |
664,432 | Cc1cccn2c(=O)c3cc(C(=O)NC(C)C)c(=N)n(Cc4ccncc4)c3nc12 |
664,437 | C=CCn1c(N)c(C(=O)OC(C)CC)c2nc3ccccc3nc21 |
664,440 | CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccco2)/c1=N/C(=O)c1cccnc1 |
664,445 | CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccccc1OC |
664,448 | Cc1nc(NCc2ccco2)c(C#N)c2c1COC(C)(C)C2 |
664,455 | CC(C)n1/c(=N/C(=O)c2ccco2)c(C#N)cc2c(=O)n3ccccc3cc21 |
664,462 | COc1nc(-c2ccccc2)ccc1-c1noc(-c2ccccc2F)n1 |
664,465 | COc1ccc(C2=NOC(Cn3c(Cc4ccc(Cl)cc4)nc4c3c(=O)n(C)c(=O)n4C)C2)cc1 |
664,468 | Cc1cccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc12 |
664,469 | COc1ccccc1-c1nc(C#N)c(N2CCC(Cc3ccccc3)CC2)o1 |
664,470 | C=CCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 |
664,471 | CCOc1ccccc1C(=O)N(C)Cc1cc2cc(OC)ccc2[nH]c1=O |
664,477 | Cn1c(=O)c2c(-c3ccccc3)n(Cc3ccccn3)cc2n(C)c1=O |
664,480 | COc1ccc2[nH]c(=O)c(CN(C)C(=O)C3CCCCC3)cc2c1 |
664,482 | COc1ccc(-c2ccc(-c3noc(-c4cccs4)n3)c(OC)n2)cc1 |
664,496 | Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2Cc2ccccn2)cc1 |
664,497 | CCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12 |
664,499 | COc1ccc(-c2ccc(-c3noc(-c4ccccc4C)n3)c(OC)n2)cc1 |
664,501 | CCOC(=O)Nc1c(C(=O)OC)[nH]c2cc(OC)ccc12 |
664,508 | COc1ccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC(C)C2)cc1 |
664,510 | CNc1oc(-c2cccc3ccccc23)nc1C#N |
664,512 | COc1ccc(Cn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC |
664,517 | Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2c4ccccc4C=CN2[C@@H]3C(=O)c2ccco2)cc1 |
664,527 | CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C1 |
664,528 | CCCCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
664,529 | CC1CN(c2oc(-c3ccco3)nc2C#N)CC(C)O1 |
664,531 | COc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)c1OC |
664,544 | O=C(NC(NCCCN1CCOCC1)(C(F)(F)F)C(F)(F)F)C1CCCCC1 |
664,549 | COc1ccc(F)cc1CN1CCN(C(=O)CCC(=O)Nc2nnc(C(C)C)s2)CC1 |
664,550 | CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3csc(C)n3)c2)CC1 |
664,552 | O=C(c1ccc(=O)oc1)N1CCCc2ccccc21 |
664,554 | COc1ccc(C2NC3=C(CCC3)C3(C#N)C4(N=C(N)C23C#N)OCCO4)cc1 |
664,560 | CN(C)c1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N |
664,587 | N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1NCc1ccco1 |
664,590 | CC1CCCN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)C1 |
664,591 | CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(OC)c23)CC1 |
664,603 | N#C[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2C2c3ccccc3C=CN21 |
664,605 | CCN(CC)CCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2 |
664,606 | COc1ccc(CCn2c(=N)c(C(=O)N3CCN(C)CC3)cc3c(=O)n4ccccc4nc32)cc1 |
664,607 | Fc1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1ccco1)N2 |
664,613 | CC1(c2ccncc2)Nc2ccccc2-c2nc3ccccc3n21 |
664,614 | Clc1ccc2[nH]c3c(NCC4CCCO4)ncnc3c2c1 |
664,620 | COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCOCC1 |
664,626 | CC(=O)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]2C2c3ccccc3C=CN21 |
664,638 | CCOc1ccc2nc(NC3=NCN(Cc4ccco4)CN3)nc(C)c2c1 |
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