CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
662,173 | CCn1ncc2c1C(=O)NC1c3ccccc3C(=O)N21 |
662,176 | CCOc1ccc(C2C=C(c3ccccc3)Nc3ncnn32)cc1 |
662,178 | Cc1cc(OCC(=O)NC2CCS(=O)(=O)C2)c2c3c(c(=O)oc2c1)CCC3 |
662,181 | O=C(c1ccc(=O)oc1)N1CCN(c2ccc(F)cc2)CC1 |
662,184 | COc1ccc(C2=CC(c3ccc(C)cc3)n3nnnc3N2)cc1 |
662,192 | CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(-c3cccs3)c2C#N)CC1 |
662,202 | CCOc1ccc(C2C=C(c3ccc(C)cc3)Nc3ncnn32)cc1 |
662,204 | COc1ccc(-c2oc3ncn4nc(Cc5ccccc5)nc4c3c2-c2ccc(OC)cc2)cc1 |
662,206 | CSC1=NC(NCCCO)c2c(sc3c2CC(C)(C)OC3)N1 |
662,228 | N#CC(C(=O)OC1CCCCC1)c1nc2ccccc2nc1N1CCCCC1 |
662,231 | Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCN(c2ccccn2)CC1)CC3 |
662,252 | CCc1nc(N)c(C#N)c(-c2ccncc2)c1C |
662,254 | O=C(NCCN1CCOCC1)c1ccc(=O)oc1 |
662,258 | CCCNC(=O)c1c(N)n(-c2cc(OC)cc(OC)c2)c2nc3ccccc3nc12 |
662,264 | CCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12 |
662,265 | CC(C)OCCCn1c(=N)c(C(N)=S)cc2c(=O)n3ccccc3nc21 |
662,276 | CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1NC1CCCCC1 |
662,282 | Brc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)o1 |
662,285 | Cc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1 |
662,287 | CCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12 |
662,288 | CCC(C)NC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12 |
662,304 | COc1ccc(CCn2c(=N)c(C(=O)NCc3ccco3)cc3c(=O)n4ccccc4nc32)cc1OC |
662,306 | COc1cc(-c2nn3c(-c4cccc(C)c4)nnc3s2)cc(OC)c1OC |
662,307 | CC(C)Cn1nc(NC(=O)C(C)(C)C)c2cc3ccccc3nc21 |
662,312 | Cc1ccc2[nH]c3c(c2c1)CN(C(=O)CN1CCCc2ccccc21)CC3 |
662,320 | COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1 |
662,321 | Cc1cccn2c(=O)c3cc(C(N)=S)c(=N)n(CCCOC(C)C)c3nc12 |
662,323 | COc1ccc(C2CC(c3ccc(C)cc3)Nc3nc(N)nn32)cc1 |
662,334 | CCc1nc(N)c(C#N)c(-c2cccn2C)c1C |
662,345 | CCC(=O)NC(=Nc1nc2ccccc2s1)NC(=O)CC |
662,367 | N#Cc1c(-c2cccs2)cc(-c2cccnc2)nc1N |
662,374 | Cn1c(SCc2ccccc2Cl)nnc1-c1cnccn1 |
662,388 | CCC(C)NC(=O)c1c(N)n(CCCOC)c2nc3ccccc3nc12 |
662,393 | CCN(CC)c1ccc(-c2nn3c(-c4ccccc4OC)nnc3s2)cc1 |
662,395 | O=c1[nH]c(=O)n(Cc2ccco2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccco1)N2 |
662,400 | COCCn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 |
662,412 | CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 |
662,418 | CCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 |
662,425 | COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1 |
662,429 | O=C(c1cccc(Cl)c1)N1CCCC(C(=O)N2CCCCCC2)C1 |
662,443 | CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1 |
662,451 | CCCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(C)CC1 |
662,466 | CC(C)Cn1c(N)c(C(=O)NCc2cccs2)c2nc3ccccc3nc21 |
662,504 | CCOc1cccc(-c2nnc3sc(-c4cc(OC)c(OC)cc4OC)nn23)c1 |
662,521 | CCC1(C)Cc2ccccc2-c2nc(NCCO)n(-c3ccccc3)c(=O)c21 |
662,528 | Cc1cc(C)cc(OCC(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)c1 |
662,532 | O=C(NCCN1CCCCC1)c1ccc(=O)oc1 |
662,547 | O=S(=O)(c1ccc(Br)s1)N1CCN(c2ccccc2)CC1 |
662,549 | CC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCCC3 |
662,558 | CCCCn1c(O)c(/C(C)=N/CCc2ccccc2)c(=O)[nH]c1=O |
662,561 | COCCn1c(N)c(C(=O)OCc2ccccc2)c2nc3ccccc3nc21 |
662,574 | CN(C)c1ccc(/N=C/c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1 |
662,578 | CCC1(C)Cc2c(C#N)c(N)sc(=S)c2CO1 |
662,586 | Clc1ccc(OCc2nn3c(-c4ccco4)nnc3s2)c(Cl)c1 |
662,595 | N=c1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1 |
662,617 | COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(N3C(=O)CCC3=O)nn21 |
662,637 | COc1ccc(C2CC(c3ccccc3)Nc3nc(N)nn32)cc1 |
662,656 | CCCNC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12 |
662,661 | CN(C)c1ccc(-c2nn3c(-c4ccccc4Cl)nnc3s2)cc1 |
662,669 | CCn1nc(NC(=O)c2cccnc2)c2cc3ccccc3nc21 |
662,680 | Cc1ccc(C2CC(c3cccs3)n3nc(N)nc3N2)cc1 |
662,688 | COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)cc(OC)c1OC |
662,691 | COc1ccccc1C1C=C(c2ccc(Br)cc2)Nc2nc(NS(C)(=O)=O)nn21 |
662,694 | Cc1cccn2c(=O)c3cc(C(=O)NCc4cccnc4)c(=N)n(C)c3nc12 |
662,695 | C=CCn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1 |
662,697 | COC(=O)c1[nH]c2cc(OC)ccc2c1N |
662,708 | CCc1nc(N)c(C#N)c(-c2cccnc2)c1C |
662,718 | COc1cccc(-c2nnc(SCC(=O)Nc3ccc(OC)c(OC)c3)n2N)c1 |
662,721 | CCOC(=O)c1cnc(-n2nc(C)cc2C)nc1N(CC)CC |
662,744 | COc1cccc(C2CC(c3ccccc3)Nc3ncnn32)c1 |
662,746 | CC1CCCN(c2nc3ccccc3nc2C(C#N)C(=O)OC2CCCCC2)C1 |
662,793 | Cc1ccc2cc(CNC(C)(C)C)c(=O)[nH]c2c1 |
662,817 | CCOC(=O)c1ccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1 |
662,818 | Nc1c(C(=O)OC2CCCCC2)c2nc3ccccc3nc2n1CC1CCCO1 |
662,835 | CNc1nc2sc3c(c2c(=O)n1C)CC(C)(C)SC3 |
662,839 | COc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)c(OC)c1 |
662,848 | Cc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccco1 |
662,859 | CCCCCn1c(CN(C)Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C |
662,870 | COc1cc(OC)c(-c2nn3c(-c4ccco4)nnc3s2)cc1OC |
662,874 | COc1cc(OC)c(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC |
662,877 | N#Cc1c(N)nc2c(c1-c1ccncc1)CCCC2 |
662,880 | CCN(CC)c1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1 |
662,899 | CCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12 |
662,905 | COc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)cc1OC |
662,908 | COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3ccccc3nc21 |
662,910 | O=C(CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccccn1 |
662,942 | COc1ccc(CNC(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1 |
662,948 | Cn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1 |
662,949 | Cc1ccc(S(=O)(=O)c2c(N)n(NC(=O)C3CC3)c3nc4ccccc4nc23)cc1 |
662,964 | COC(=O)CSCC(=O)Nc1cc2c(cc1C(C)=O)OCO2 |
662,968 | CCCn1c(NCc2cc(OC)ccc2OC)nc2ccccc21 |
662,982 | Cc1cc(OCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(c(=O)oc2c1)CCC3 |
663,003 | Cc1c(OC(=O)CNC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3 |
663,015 | N#Cc1c(-c2ccco2)cc(-c2cccnc2)nc1N |
663,016 | COc1ccc(C(O)P(=O)(OC2CCCCC2)c2ccc(N(C)C)cc2)cc1OC |
663,019 | Cc1c(-c2ccc(F)cc2)nc(N)c(C#N)c1-c1ccco1 |
663,020 | CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)O)c12 |
663,040 | Cc1sc(-n2c(C)ccc2C)c(C#N)c1C |
663,048 | CCCCc1cc(=O)oc2cc(C)cc(OC(C)C(=O)O)c12 |
663,092 | CC/C(=N\c1ccc2c(c1)CCC2)c1c(O)n(C)c(=O)n(C)c1=O |
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