CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,239,644 | Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1 |
3,239,653 | COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1 |
3,239,671 | COCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12 |
3,239,684 | COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1OC |
3,239,718 | CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1OC |
3,239,750 | CCOC(=O)Cc1csc(NC(=O)c2cnc3scc(C)n3c2=O)n1 |
3,239,783 | Cc1sc2nc3c(C(=O)N4CCN(c5ncccn5)CC4)cccn3c(=O)c2c1C |
3,239,787 | CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1 |
3,239,806 | COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1 |
3,239,815 | COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12 |
3,239,826 | COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1 |
3,239,827 | Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21 |
3,239,838 | O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2 |
3,239,876 | Cn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n3ccccc3nc21 |
3,239,881 | Cc1cccn2c(=O)c3cc(C(=O)N4CCN(c5ccccc5)CC4)n(C)c3nc12 |
3,239,897 | COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O |
3,239,902 | CCOC(=O)N1CCN(C(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)CC1 |
3,239,905 | CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21 |
3,239,909 | CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1 |
3,239,914 | COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1 |
3,239,936 | Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCCC4=O)n(C)c3nc12 |
3,239,955 | COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O |
3,239,960 | COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1 |
3,240,038 | COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)cc1OC |
3,240,046 | COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1 |
3,240,065 | Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1 |
3,240,093 | CN(C)c1oc(-c2ccccc2)nc1C#N |
3,240,106 | CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O |
3,240,115 | CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12 |
3,240,153 | O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1 |
3,240,165 | O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1 |
3,240,171 | Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1 |
3,240,186 | CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1 |
3,240,192 | Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1cccnc1)CC2 |
3,240,205 | COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cc1 |
3,240,209 | CCOC(=O)c1s/c(=N/C(=O)c2ccc(OC)c(OC)c2)n(C)c1C |
3,240,217 | Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1 |
3,240,283 | O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1 |
3,240,302 | CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1 |
3,240,323 | COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1 |
3,240,329 | CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1 |
3,240,331 | O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCC1CCCO1 |
3,240,360 | Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl |
3,240,366 | CCOC(=O)N1CCN(C(=O)c2ccc3nc4cc(Cl)ccc4c(=O)n3c2)CC1 |
3,240,455 | O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1 |
3,240,478 | CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1 |
3,240,480 | CCOCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 |
3,240,486 | O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2 |
3,240,487 | Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1 |
3,240,492 | CC1(C)N=C(c2cccc(F)c2)C(=O)N1 |
3,240,494 | Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12 |
3,240,511 | CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O |
3,240,530 | O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12 |
3,240,538 | CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1 |
3,240,539 | COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O |
3,240,563 | COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O |
3,240,582 | COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1 |
3,240,589 | COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c1 |
3,240,592 | Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)n(C)c3nc12 |
3,240,595 | CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2cccc(OC)c2)CC1 |
3,240,632 | Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1 |
3,240,652 | Cc1cccn2c(=O)c3cc(C(=O)N4CCCc5ccccc54)n(C)c3nc12 |
3,240,654 | C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21 |
3,240,666 | O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1 |
3,240,678 | FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1 |
3,240,696 | COc1ccc2nc3sc(C(=O)N4CCN(C)CC4)cc3cc2c1 |
3,240,698 | CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1 |
3,240,699 | CC(NC(=O)c1noc2c1CCCC2)c1ccccc1 |
3,240,704 | Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1 |
3,240,720 | CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 |
3,240,728 | O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12 |
3,240,735 | O=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2 |
3,240,740 | Cc1ocnc1C(=O)Nc1ccc(Cl)cc1 |
3,240,743 | O=C1c2ccccc2C(O)N1Cc1ccccc1 |
3,240,765 | CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12 |
3,240,771 | COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC |
3,240,778 | Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1 |
3,240,783 | CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21 |
3,240,791 | Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1 |
3,240,802 | CCOc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12 |
3,240,809 | CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O |
3,240,818 | CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3 |
3,240,823 | Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)no1 |
3,240,839 | CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1 |
3,240,856 | CC(C)Cn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O |
3,240,857 | CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1 |
3,240,858 | O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1 |
3,240,864 | Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1 |
3,240,886 | CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(OC(C)=O)C1OC(C)=O |
3,240,905 | COc1ccc(OC)c(CNC(=O)CCN2C(=O)COc3ccccc32)c1 |
3,240,971 | CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2 |
3,240,994 | COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1 |
3,241,015 | CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1 |
3,241,035 | COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1 |
3,241,039 | Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1 |
3,241,064 | Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O |
3,241,066 | COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O |
3,241,093 | COc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1 |
3,241,101 | CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1OC |
3,241,106 | O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3 |
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