CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
647,501 | CCn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2 |
647,507 | CN1C(=O)c2ccccc2N(C)C1c1cccs1 |
647,509 | CCOC(=O)C1CCN(C(=O)Nc2ccc3nc(C)c(C)nc3c2)CC1 |
647,510 | CCCN1CCN(C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 |
647,547 | Cc1cccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(C)CC3)c(=O)[nH]c12 |
647,549 | Cc1cnc(C(=O)Nc2cccc3cccnc23)cn1 |
647,557 | COc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCCCCC3)c(=O)[nH]c2c1 |
647,562 | Cc1ccc2cccc(SCC(=O)NCc3ccco3)c2n1 |
647,571 | CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2cccnc2)n1 |
647,582 | O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCCC1 |
647,589 | CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1O |
647,592 | CC(C)n1c(=N)c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc21 |
647,597 | CC(C)(C)NC(=O)C(c1ccncc1)N(C(=O)c1csnn1)C1CC1 |
647,602 | COc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccc(F)cc3)CC3CCCO3)cc2c1 |
647,606 | COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)c1cc(OC)c(OC)c(OC)c1 |
647,611 | CCC(C)(C)n1nnnc1CN(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 |
647,647 | CC1CCCN(C(=O)C2CCN(CCCc3ccccc3)CC2)C1.O=C(O)C(=O)O |
647,656 | O=c1[nH]c2ccccc2cc1-c1noc(-c2cccnc2)n1 |
647,657 | COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cccc(C)n1 |
647,662 | c1cc2[nH]snc2c2nc(C3CC3)nc12 |
647,666 | CCC(C)(C)n1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCCC1 |
647,673 | CCC(=O)Nc1ccc(C(=O)n2ccc(C)n2)cc1 |
647,674 | Cc1nc(N2CCN(S(=O)(=O)c3cccc4nonc34)CC2)c2c3c(sc2n1)CCCC3 |
647,683 | CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1 |
647,687 | Nn1c(SCC(=O)NC2CCCCC2)nnc1-c1ccccc1 |
647,690 | CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1 |
647,694 | CNc1nnc(-c2cccc(N(C)C)c2)s1 |
647,695 | COc1ccc(-c2nc3cccc(C)n3c2NCc2ccco2)cc1OC |
647,737 | Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2 |
647,740 | C=CCn1c(O)c(CN2CCOCC2)c(C)c(C#N)c1=O |
647,750 | COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(=O)[nH]c2cc1OC |
647,792 | CCc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccc(OC)cc3)N3CCOCC3)cc2c1 |
647,803 | COC(=O)C1=CN(C)C=C(C(=O)OC)C1c1ccc(O)c(OC)c1 |
647,805 | CC1=CC(C)(C)Nc2cc(C)c(C)cc21 |
647,823 | COc1ccccc1CN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1nnnn1Cc1ccco1 |
647,825 | CCOc1cc(NC(=O)c2ccco2)c(OCC)cc1NC(=O)COc1ccccc1C |
647,841 | c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1 |
647,846 | Cc1cccc2cc(C#N)c(NCCNC(=O)NC3CCCCC3)nc12 |
647,856 | O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCC1)OCO3 |
647,857 | CN(C)c1ccc(-c2nnc(-c3ccc(S(=O)(=O)C(F)F)cc3)o2)cc1 |
647,868 | CCOC(=O)CN(C(=O)CSc1nnc(-c2ccncc2)n1CCCN(C)C)c1ccccc1 |
647,874 | O=C(CN1C(=O)c2cccc3cccc1c23)N1CCN(c2ccccc2)CC1 |
647,882 | Cc1ccc2nc(Nc3nc(=O)c4ccccc4n3C)nc(C)c2c1 |
647,886 | COCCCn1c(=N)c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc21 |
647,942 | Cc1c(C(=O)Nc2cccc3cccnc23)oc2ccccc12 |
647,943 | CCN1CCN(C(c2cc3cccc(C)c3[nH]c2=O)c2nnnn2Cc2ccccc2)CC1 |
647,948 | CCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccco3)N3CCCC(C)C3)cc2c1 |
647,959 | CCOC(=O)C(C)Sc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N |
647,979 | CCOC(=O)CNC(=O)c1cc(-c2ccc3c(c2)OCCO3)oc1C |
648,044 | O=C(Nc1ccc(F)cc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 |
648,049 | Cc1cc(C)c2nc(N3CCCN(C(=O)c4ccco4)CC3)c(C#N)cc2c1 |
648,054 | CCOc1ccc2nc(-c3ccccc3)[nH]c2c1 |
648,060 | CC(C)c1nc(N2CCN(C(=O)c3ccco3)CC2)c2c3c(sc2n1)CCCC3 |
648,072 | CCc1nnc(NC(=O)C2CCN(c3cnccn3)CC2)s1 |
648,076 | Cc1cc(C)c2cc(CN(CCO)C(c3nnnn3Cc3ccc(F)cc3)C(C)C)c(=O)[nH]c2c1 |
648,078 | CCCOc1ccc(C(=O)N2CCCC2C(=O)O)cc1 |
648,084 | CCOc1ccc(-c2nnc(-c3snc(-c4ccc(F)cc4)c3/N=C/N(C)C)o2)cc1 |
648,087 | CCCN1CCN(C(c2cc3cc(OCC)ccc3[nH]c2=O)c2nnnn2C2CCCCC2)CC1 |
648,089 | O=C(CSc1nc2ccccc2s1)NCCCN1CCOCC1 |
648,100 | COc1ccc2cc3c(N)c(C(=O)NCc4ccco4)sc3nc2c1 |
648,108 | COC(=O)c1cc(=O)nc2sccn12 |
648,114 | Cc1ccc(NC(=O)N(Cc2ccc3c(c2)OCO3)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 |
648,121 | CCN(CC)c1ccc2c(C)c(CN3CCOCC3)c(=O)oc2c1 |
648,122 | N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1ccncc1 |
648,129 | Cc1ccc2nc(-c3ccc4c(c3)OCCO4)cc(C(=O)O)c2c1 |
648,146 | COc1cccc(-c2cc3nc4c(c(N5CCC6(CC5)OCCO6)n3n2)CCCC4)c1 |
648,156 | O=C(NC1CCCC1)C(c1ccsc1)N(Cc1ccco1)C(=O)Cc1cccs1 |
648,160 | COc1cccc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 |
648,172 | O=C(O)C1C2C=CC(C2)C1C(=O)NC1CCS(=O)(=O)C1 |
648,190 | Cc1cccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc12 |
648,194 | CCOc1ccccc1N(C(=O)c1snc(C(N)=O)c1N)C(C(=O)NC1CCCC1)c1ccco1 |
648,212 | Cc1cc(C)n2ncc(C(=O)NCc3cccnc3)c2n1 |
648,214 | CCN(CC)c1ccc(-n2cc3c(=O)n(C)c(=O)n(C)c3c2)cc1 |
648,231 | O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1ccccc1 |
648,233 | COc1ccc2[nH]c(=O)c(CN(CC3CCCO3)C(=O)Nc3ccccc3)cc2c1 |
648,250 | Nc1nsnc1C(=O)NCCO |
648,282 | COc1cc2cc(CN(CCCO)S(=O)(=O)c3ccccc3Cl)c(=O)[nH]c2cc1OC |
648,300 | CN(C)CCNc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2 |
648,305 | CCOc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N3CCOCC3)cc2c1 |
648,310 | CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)C(=O)Nc1ccccc1OC |
648,369 | Clc1ccc2c(c1)C1OCCC1C(c1ccco1)N2 |
648,371 | COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(=O)c1ccco1 |
648,372 | CC(C)OC(=O)CC(=O)CSc1nc2c(cc1C#N)CCC2 |
648,406 | Cc1ccc(NC(=O)N(CCCN2CCOCC2)Cc2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 |
648,422 | O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCC1)N1CCCc2ccccc21)OCCO3 |
648,431 | COc1ccc2[nH]c(=O)c(CN(Cc3ccccc3)Cc3nnnn3CC3CCCO3)cc2c1 |
648,434 | Cc1ccc2cc(C#N)c(NCCNC(=O)C3CC3)nc2c1C |
648,447 | COc1cccc(C2C3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC |
648,448 | Cc1cc2cc(C(c3nnnn3Cc3ccco3)N3CCc4ccccc4C3)c(=O)[nH]c2cc1C |
648,452 | COc1ccc(-n2nc3cc(C)c(NC(=O)c4cccnc4)cc3n2)cc1 |
648,473 | COc1ccc(N2CCN(C(=O)CSc3nnc4n3C(C)(C)Cc3ccccc3-4)CC2)cc1 |
648,476 | N#Cc1c2c(c(N3CCN(CCO)CC3)n3c1nc1ccccc13)CCCC2 |
648,480 | CCOC(=O)c1ccccc1NC(=O)c1cc2sccc2n1C |
648,482 | COc1cc2c(cc1OC)C1=C(C#N)COCN1CC2 |
648,504 | CCOc1ccc2[nH]c(=O)c(CN(CC3COCCO3)C(=O)c3ccco3)cc2c1 |
648,528 | Cc1cc2n(n1)C(c1ccco1)Nc1ccccc1-2 |
648,529 | CCOCCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=O)N(CC)CC |
648,531 | CCC(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl |
648,537 | CCc1cc2c(NCCO)ncnc2s1 |
648,552 | COc1c(C)cccc1C(=O)Nc1ccc(N2CCN(S(C)(=O)=O)CC2)cc1 |
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