CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
661,055 | N#Cc1nc(-c2ccc(F)cc2)oc1N1CCCC1 |
661,062 | N#Cc1nc(-c2cccs2)oc1NCCN1CCOCC1 |
661,063 | N#CC(c1nc2ccccc2nc1N1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1 |
661,065 | CNc1oc(-c2cccs2)nc1C#N |
661,067 | Cc1cc(=O)oc2cc(OCCSCCN3CCOCC3)ccc12 |
661,068 | Cc1ccc(-n2ncc3c(NCCCOC(C)C)ncnc32)c(C)c1 |
661,087 | N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1Cc1ccccc1 |
661,088 | COCCNc1oc(-c2ccc(Cl)cc2)nc1C#N |
661,111 | NC(=O)c1cc(-c2ccccc2)nc(N2CCCCCC2)n1 |
661,167 | CSc1nc(N)c(C#N)c(-c2ccc(Cl)cc2)c1C#N |
661,174 | CCCCOCCCn1c(N)c(C(=O)OCCOC)c2nc3ccccc3nc21 |
661,175 | O=C(Nc1cccc2nsnc12)c1ccc(F)cc1 |
661,180 | CC(C)c1cc(NCCCN2CCOCC2)n2c(nc3ccccc32)c1C#N |
661,185 | N#Cc1nc(-c2cccs2)oc1NCCc1ccccc1 |
661,188 | CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1 |
661,203 | CC1CCc2cccc3c2N1c1cc(C#N)c(C#N)cc1O3 |
661,204 | N#Cc1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2 |
661,217 | N#Cc1nc(-c2cccs2)oc1NCc1ccccc1 |
661,221 | CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccc(C)cc1 |
661,223 | O=c1c2c3nc4ccccc4nc3n(CC3CCCO3)c2ncn1CCc1ccccc1 |
661,226 | CC1(C)CC(NC(=O)c2coc(=O)c(Br)c2)CC(C)(C)N1 |
661,233 | CN(C)c1oc(-c2cccs2)nc1C#N |
661,234 | CCC(=O)Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1 |
661,235 | COc1ccccc1Nc1ncnc2c1cnn2-c1cccc(C)c1 |
661,238 | COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc21 |
661,250 | CCC(C)NCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNC(C)CC)ccc3o2)cc1 |
661,252 | C=C(C)CN1CCN(c2c(CCC#N)c(C)c(C#N)c3nc4ccccc4n23)CC1 |
661,256 | N#Cc1nc(-c2ccccc2Cl)oc1N1CCCCC1 |
661,261 | Cn1c(NC(=O)c2ccccc2NC(=O)c2ccco2)nc2ccccc21 |
661,263 | COc1ccc(Nc2oc(-c3cccs3)nc2C#N)cc1 |
661,264 | N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCCCC1 |
661,265 | Cn1c(=N)c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc21 |
661,304 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)cnc21 |
661,305 | CC(C)(C)C1CCC2(CC1)C(C#N)=C(SCC(=O)Nc1ccccc1)NC(=O)C2C#N |
661,312 | COc1ccc(Br)cc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1 |
661,328 | Cn1c(=O)c2c(nc(Br)n2CCSc2ncccn2)n(C)c1=O |
661,334 | CN1c2ccccc2N(C)C1c1c(O)ccc2ccccc12 |
661,339 | CCCCNCC(=O)Nc1ccc(-c2nc3cc(NC(=O)CNCCCC)ccc3o2)cc1 |
661,341 | Cc1cc(N)c(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1C |
661,343 | CCCc1cc(-n2ccnc2C)n2c(nc3ccccc32)c1C#N |
661,344 | CCN(CC)C(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)OCCOC)=C(C)N1 |
661,357 | C=CCOC(=O)C1=C(C)NC(SCC(=O)N(CC)CC)=C(C#N)C1c1ccco1 |
661,369 | COC(=O)c1oc2ccc(Br)cc2c1NC(=O)c1ccccc1 |
661,376 | N#Cc1nc(COc2ccccc2Cl)oc1NCc1ccc(F)cc1 |
661,382 | OCCNc1nc(-c2ccccc2)c2ccccc2n1 |
661,387 | Cn1c(CN2CCCCC2)c(C#N)c2ccccc21 |
661,397 | COc1ccc2oc(C(=O)C3CC3)c(N)c2c1 |
661,399 | CCOC(=O)N1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccc(C)cc2)CC1 |
661,408 | O=C(Nc1cccc2nsnc12)C1CC(=O)N(c2ccccc2)C1 |
661,434 | Cc1ccc(-c2ccccc2NC(=O)C2C3C=CC(C3)C2C(=O)O)o1 |
661,435 | CC(C)Cc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1CCC2 |
661,450 | CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OC(C)COC)CC1 |
661,453 | COCCOC(=O)C1=C(C)NC(SCC(=O)NC(C)(C)C)=C(C#N)C1c1ccco1 |
661,460 | O=C(O)CC(NCc1ccco1)C(=O)OCC1CCCO1 |
661,462 | CC(=O)/C(C#N)=C1\NC(=O)C(Cc2ccccc2)S1 |
661,467 | Fc1ccccc1-c1nc(N2CCCCC2)c2ccccc2n1 |
661,492 | COCCCn1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3OC)c(C)nc21 |
661,501 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@]21C(=O)N(CC(N)=O)c2ccccc21 |
661,502 | O=C1c2ccccc2NC(c2ccc(F)cc2)N1Cc1ccco1 |
661,510 | CCc1cccc(CC)c1N(COC)C(=O)Cn1nnc2ccccc21 |
661,517 | Cc1ccc2nc(N3CCC(C(=O)O)CC3)nc(-c3ccccc3)c2c1 |
661,518 | CCc1cc2c(=O)c(-c3nc4ccccc4[nH]3)coc2cc1OC(=O)N1CCOCC1 |
661,519 | CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2 |
661,522 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CCN1CCN(Cc2ccccc2)CC1 |
661,524 | CC(C)Cc1[nH]c(=O)c(C#N)c2c1CCC2 |
661,528 | Cc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1 |
661,532 | CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC2(CC1)OCCO2)OCO3 |
661,536 | COc1ccc(C2=CC(c3cccc(OC)c3)n3nnnc3N2)cc1 |
661,537 | COCCNC(=O)c1c(N)n(CCC2=CCCCC2)c2nc3ccccc3nc12 |
661,540 | CCCCOCCCn1c(N)c(C(=O)OC(C)COC)c2nc3ccccc3nc21 |
661,545 | Cc1ccc(-n2nc3cc(Cl)c(NC(=O)c4ccco4)cc3n2)cc1 |
661,554 | CCOC(=O)CSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1 |
661,570 | CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1 |
661,575 | N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 |
661,581 | Cc1cccc2c(=O)cc(C)n(CC(=O)N3CCOCC3)c12 |
661,588 | CCC1CC2(C)NC(=O)c3c(sc4c3CC(C)(C)OC4)N2C1=O |
661,592 | CN1CCN(c2nc(C(N)=O)cc(-c3ccccc3)n2)CC1 |
661,594 | Nc1c(C(=O)NCc2ccco2)sc2nc(N3CCOCC3)c3c(c12)CCCC3 |
661,602 | COCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 |
661,603 | Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C |
661,605 | CC(C)Cc1nc(N2CCCCC2)c(C#N)c2c1CCC2 |
661,608 | CCOC(=O)C1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCCOC)CC1 |
661,610 | CCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1 |
661,611 | COc1ccc(-c2cc3nc4n(c(=O)c3s2)CCOC4)cc1 |
661,616 | COC(=O)c1ccccc1NC=C1C(=O)OC2(CCCCC2)OC1=O |
661,626 | O=c1n(Cc2ccccc2)c2cc(Cl)cnc2n1Cc1ccccc1 |
661,629 | COc1ccccc1-n1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21 |
661,630 | CCCSC1=C(C#N)C(c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N1 |
661,631 | Cc1cccn2c(=O)c3cc(C#N)c(=N)n(Cc4ccncc4)c3nc12 |
661,639 | CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1 |
661,642 | CC(C)C1=C2OC(N)=C(C#N)C(C#N)=C2C(C)CC1 |
661,651 | COc1ccc2[nH]c(C)c(C(=O)CN3CCc4cc(OC)c(OC)cc4C3)c2c1 |
661,655 | CCOC(=O)c1[nH]c2cc3c(cc2c1NC(=O)CN1CCC(C)CC1)OCO3 |
661,661 | CCCCOc1ccc(C(=O)Nc2ccc(N3CCN(C(C)=O)CC3)cc2)cc1 |
661,663 | COc1ccc(-c2nnc3sc(-c4ccc(Br)o4)nn23)cc1OC |
661,664 | COCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 |
661,667 | CC(C)Cc1nc(N2CCOCC2)c(C#N)c2c1CCC2 |
661,673 | COC(=O)c1ccc(Cn2cnc3c(sc4nc(N5CCOCC5)c5c(c43)CCCC5)c2=O)o1 |
661,675 | COc1ccc(-c2nc3c(Br)c(N)c(Br)cc3o2)cc1 |
661,678 | COc1ccc(-c2nnc3sc(-c4cccs4)nn23)cc1OC |
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