CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
1,291,756 | COc1ccc(Cl)cc1-c1nc(-c2ccc(NC(=O)c3ccncc3)cc2)no1 |
1,292,029 | Nc1nnc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1-c1ccccc1 |
1,293,262 | O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Br)o1 |
1,294,232 | COc1cccc(OCCn2cc(C(=O)c3ccco3)c3ccccc32)c1 |
1,294,300 | COc1ccc(C(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1cc(C)on1 |
1,294,347 | Cc1nnc2sc(-c3ccc(NC(=O)c4ccc(-c5ccc(Br)cc5)o4)cc3)nn12 |
1,294,813 | Cc1ccc2oc(-c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3)nc2c1 |
1,295,697 | CCN1CCN(S(=O)(=O)c2ccc(OC)c(Br)c2)CC1 |
1,296,542 | COc1cc(NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1 |
1,297,443 | Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)c2ccccn2)CCCC1 |
1,298,379 | Nc1ncnc2nc(SCC(=O)N3CCN(c4ccccc4)CC3)[nH]c12 |
1,299,520 | CC1(C)Cc2c(sc3nc(-c4cc5ccccc5o4)n(N)c(=O)c23)CO1 |
1,299,899 | Cc1cc(C)c(-c2cc(C(F)(F)F)no2)c(=O)[nH]1 |
1,300,651 | COc1ccccc1Oc1c(C)oc2cc(OC(=O)c3ccco3)ccc2c1=O |
1,301,012 | CN1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1 |
1,301,021 | Cc1cc(=O)oc2cc(OCc3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc12 |
1,301,431 | O=C(CCc1nc2ccccc2[nH]c1=O)OCc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
1,301,698 | O=C1c2ccc(-c3nc4ccccc4o3)cc2C(=O)N1Cc1cccnc1 |
1,302,330 | Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C |
1,303,232 | N=c1c(S(=O)(=O)c2ccccc2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1 |
1,304,080 | Cc1cc(OCC(=O)N2CCOCC2)cc2oc(=O)c3ccccc3c12 |
1,304,689 | CCOC(=O)c1cc(-c2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)c(C)nc1C |
1,305,519 | COC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)N(C)C2 |
1,306,016 | COc1cc(C)c(C)cc1S(=O)(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
1,306,434 | COc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1 |
1,306,673 | O=c1c2c3c(sc2nc2sc(CN4CCOCC4)cn12)CCCC3 |
1,306,752 | CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1 |
1,306,765 | COC(=O)Cc1c(C)c2ccc(OCC(=O)N3CCOCC3)cc2oc1=O |
1,306,797 | O=C(CN1C(=O)c2cccc3cccc1c23)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 |
1,307,368 | O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1 |
1,307,706 | COc1ccc(C2(C(=O)Nc3ccc(C(=O)O)cc3)CCOCC2)cc1 |
1,307,809 | Cn1c(=O)c2c(nc(Oc3ccc4c(c3)OCO4)n2Cc2ccc(Cl)cc2)n(C)c1=O |
1,309,747 | COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccco3)sc1C2 |
1,311,001 | CCn1ncc(Br)c1C(=O)Nc1sc2c(c1C(=O)OC)CCC2 |
1,312,797 | NC(=O)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1 |
1,313,404 | CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1O |
1,313,458 | CCC(=O)N1CCN(c2ccccc2NC(=O)c2cccc(C)c2)CC1 |
1,314,225 | O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1Cc1ccco1 |
1,314,906 | O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(c2ccccn2)CC1 |
1,314,911 | Cn1c(NC(=O)c2cccc(Cn3cc(Cl)cn3)c2)nc2ccccc21 |
1,315,619 | O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1 |
1,315,716 | CC(=O)c1c(N2CCN(c3cccc(Cl)c3)CC2)nc(=S)n(-c2ccccc2)c1C |
1,316,617 | CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1nn(CC)cc1Br |
1,316,627 | CC(=O)Nc1cccc(-c2nnc(SCc3ccccc3C#N)n2C)c1 |
1,319,173 | COc1ccc(C(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)cc1OC |
1,331,320 | COc1ccc(-c2cc(C(=O)N3CCOCC3)c3cc(C)ccc3n2)cc1 |
1,344,279 | COC(=O)c1sc2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2c1C |
1,349,907 | Cn1cc[nH]c1=S |
1,351,403 | COc1ccc2cc(C(=O)NCc3ccco3)c(=O)oc2c1 |
1,371,669 | Cc1ccc(OCC(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c(C)c1 |
1,379,158 | O=C(Nc1cccc(F)c1)c1cccc(S(=O)(=O)N2CCOCC2)c1 |
1,380,741 | COc1ccc(-c2nnc(-c3ccc(N)cc3)o2)cc1 |
1,387,525 | CCOC(=O)c1sc2nc(N3CCCC3)c3c(c2c1N)CC(C)(C)OC3 |
1,394,573 | Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1 |
1,398,859 | COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC |
1,399,429 | O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1/C=N/c1ccc(CN2CCOCC2)cc1 |
1,400,838 | C=CCn1c(O)c(/C=N/c2ccc(OC)cc2C)c(=O)[nH]c1=O |
1,402,124 | CCCc1cc(=O)n2c(nc3ccccc32)[nH]1 |
1,414,869 | Cc1ccc(-n2c(O)c(/C=N/c3ccccc3N)c(=O)[nH]c2=O)cc1C |
1,504,007 | O=C(Cn1cc(C(=O)c2cccs2)c2ccccc21)NCc1cccs1 |
1,505,218 | Cc1c(NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)c(=O)n(-c2ccccc2)n1C |
1,506,964 | Cc1nn(-c2ccccc2)c2sc(-c3n[nH]c(=S)o3)cc12 |
1,509,062 | Cn1c(=O)c2c(nc(SCc3nn[nH]n3)n2Cc2ccccc2F)n(C)c1=O |
1,512,403 | Cc1ccc(S(=O)(=O)N2CCN(c3nc4ccccc4nc3-n3nc(C)cc3C)CC2)cc1 |
1,519,739 | O=C(c1ccccc1)c1ccc(N2CCNCC2)cc1 |
1,522,903 | COc1cccc(Oc2c(C)oc3cc(OC(=O)N(C)C)ccc3c2=O)c1 |
1,523,481 | CC(=O)N1CN(Cc2ccccn2)Cc2c1sc1c2CCCC1 |
1,526,406 | O=c1oc2ccccc2n1CCn1c2ccccc2c2nc3ccccc3nc21 |
1,533,848 | CCCN1C2=C(C(=O)CCC2)C(c2ccc(O)c(Br)c2)C2=C1CCCC2=O |
1,540,788 | COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1nc2ccccc2s1 |
1,540,951 | CCOc1ccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)cc1 |
1,548,113 | Cc1csc2nc(CSc3nc4ccccc4o3)c(Br)n12 |
1,548,125 | COC(=O)c1nc(-c2ccc(C)cc2)oc1N(C)C |
1,548,910 | Oc1ccc(/C=C\c2cc(O)cc(O)c2)cc1 |
1,548,912 | O=C(/C=C\C=C/c1ccc2c(c1)OCO2)N1CCCCC1 |
1,549,111 | O=C(O)/C=C\c1ccc(O)c(O)c1 |
1,561,922 | CCOC(=O)CSC1=NC(=O)CS1 |
1,565,693 | Cc1cccn2c(=O)c(/C=N/Cc3ccccc3)c(NCCO)nc12 |
1,582,019 | CCN1C(=O)c2cccc3c(S(=O)(=O)NCCCN4CCOCC4)ccc1c23 |
1,590,504 | CCCCCCn1c(O)c(/C=N/CCN2CCCCC2)c(=O)[nH]c1=O |
1,596,204 | O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3)NCCO |
1,596,915 | Cc1csc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)n1 |
1,602,677 | CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccccc1 |
1,616,388 | CCCCCC(=O)Nc1ccc2oc(-c3cncc(Br)c3)nc2c1 |
1,622,478 | COCCNC(=O)c1c(N)sc2c1CCCC2 |
1,652,909 | CN(c1ccccc1C(=O)O)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2 |
1,711,971 | Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C\c3ccccc3)CC2)cc1 |
1,718,638 | CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1 |
1,751,698 | CCOC(=O)CCc1c(C)c2ccc(OCC(=O)N(CC)CC)c(C)c2oc1=O |
1,799,331 | NC(=O)c1ccccc1N/C=C/C(=O)c1ccco1 |
1,799,746 | CCCOc1ccc2c(C)c(CC(=O)OC)c(=O)oc2c1 |
1,823,561 | C#CCSc1nc(-c2cccs2)ccc1C#N |
1,825,629 | CCOCC(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC |
1,830,672 | CCN1CCc2c(sc(N)c2C#N)C1 |
1,831,390 | O=c1c2ccccc2c(/C=N/CCO)c(O)n1-c1ccccc1 |
1,834,058 | Cc1cccn2c(=O)c(/C=C(\C#N)S(=O)(=O)c3ccccc3)c(N3CCN(C)CC3)nc12 |
1,835,336 | Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3c(C)cccn3c2=O)cc1 |
1,835,969 | Cc1ccc(S(=O)(=O)/C(C#N)=C/c2c(N3CCN(C)CC3)nc3ccccn3c2=O)cc1 |
1,840,517 | N#C/C(=C\c1c(N2CCC(C(N)=O)CC2)nc2ccccn2c1=O)S(=O)(=O)c1ccccc1 |
1,849,635 | CCCCC(=O)Nc1ccc2oc(-c3ccncc3)nc2c1 |
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