CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
664,639 | CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
664,650 | CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2 |
664,655 | N#Cc1nc(-c2ccco2)oc1N1CCCC1 |
664,660 | CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 |
664,661 | CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1 |
664,687 | CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12 |
664,690 | CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1 |
664,695 | CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N |
664,700 | CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2 |
664,701 | CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N |
664,704 | Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CC4CCCO4)c3nc12 |
664,711 | COc1ccc2[nH]c(=O)c(CNC3CCCCC3)cc2c1 |
664,713 | CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC2CCCO2)/c1=N/C(C)=O |
664,722 | COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC |
664,724 | OC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1 |
664,734 | CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1 |
664,735 | CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21 |
664,737 | CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21 |
664,753 | Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C |
664,763 | O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCCCC1 |
664,768 | Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1 |
664,778 | COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1 |
664,779 | COc1ccc(-c2ccc(-c3noc(C4CCCCC4)n3)c(OC)n2)cc1 |
664,781 | CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC |
664,783 | COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1 |
664,788 | COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1 |
664,791 | CN(C)c1oc(-c2ccco2)nc1C#N |
664,796 | CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccncc1 |
664,798 | C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21 |
664,800 | CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1 |
664,801 | CC(=O)NC1=NC(=O)/C(=C/N2CCCCC2)S1 |
664,808 | Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1 |
664,819 | COc1ccc(-c2ccc(-c3noc(-c4ccccc4OC)n3)c(OC)n2)cc1 |
664,820 | COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1OC |
664,821 | Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1 |
664,830 | COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccncc3)c2=N)cc1 |
664,831 | CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21 |
664,832 | Cn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21 |
664,837 | COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21 |
664,839 | COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1 |
664,843 | N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1 |
664,844 | CCOc1c(C(N)=O)c(-c2ccccc2)c2c(=O)[nH]c3ccccc3n12 |
664,852 | CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21 |
664,853 | CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12 |
664,857 | COc1ccc2[nH]c3c(NCCN(C(C)C)C(C)C)ncnc3c2c1 |
664,859 | COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C |
664,862 | CCN1C(=O)/C(=C\N2CCCc3ccccc32)SC1=S |
664,863 | Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1 |
664,879 | CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12 |
664,880 | CC(C)CN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
664,882 | Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1 |
664,885 | Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12 |
664,888 | Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2 |
664,889 | Cc1cccc2cc(COC(=O)C3CCCCC3)c(=O)[nH]c12 |
664,893 | COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1 |
664,898 | CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1 |
664,900 | CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 |
664,901 | Cc1cccc2cc3c(NC(=O)C(C)C)nn(C)c3nc12 |
664,906 | Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1 |
664,908 | O=C1c2oc3ccccc3c(=O)c2C(c2ccc(Br)cc2)N1c1ncccn1 |
664,911 | Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1 |
664,913 | COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21 |
664,920 | CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21 |
664,927 | COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)cc3)cc2c1 |
664,945 | CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1 |
664,949 | Cn1c(SCc2ccccc2)nnc1-c1ccncc1 |
664,956 | O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1cccs1 |
664,958 | CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1 |
664,963 | Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12 |
664,968 | CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12 |
664,975 | O=C(c1ccccc1F)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1 |
664,986 | CCOc1ccc2nc(NC3=NCN(CC4CCCO4)CN3)nc(C)c2c1 |
664,996 | CCCCCn1c(-c2ccco2)nc2nc3ccccc3nc21 |
665,001 | C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21 |
665,008 | COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2 |
665,009 | CC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C |
665,040 | CCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1 |
665,049 | COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1 |
665,050 | COc1ccc2[nH]c(=O)c(CN(C)C(=O)COc3ccccc3)cc2c1 |
665,052 | CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O |
665,055 | Cn1c(C(C#N)C(=O)c2ccco2)nc2ccccc21 |
665,064 | CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccccn1 |
665,069 | CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21 |
665,076 | CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12 |
665,078 | CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21 |
665,081 | Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21 |
665,084 | O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccco1 |
665,085 | CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12 |
665,090 | CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21 |
665,092 | CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O |
665,100 | Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21 |
665,104 | CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC |
665,115 | O=c1c(-c2ccccc2)n[nH]c2ccccc12 |
665,116 | CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N |
665,125 | COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3cccc(C)c3)cc2c1 |
665,131 | O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1 |
665,133 | CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1 |
665,140 | Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCO3)cc2c1 |
665,144 | Cc1ccc(S(=O)(=O)Cc2cn3cccnc3n2)cc1 |
665,147 | CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)COc1ccccc1 |
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