ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1370603 | Cc1cc2ncn(CCCCOc3ccccc3)c2cc1C | [C][C][=C][C][N][=C][N][Branch1][=C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc2ncn6c2cc1C.c15ccccc1.C6CCC4.O45 |
CHEMBL1370604 | CN1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][C][Ring1][S][=C][Ring1][=C][Ring1][#Branch2] | CN1C(=O)c2cccc3c(S(N)(=O)=O)ccc1c23 |
CHEMBL1364914 | Cc1cn2c(=O)cc(COC(=O)c3cccc(NC(=O)COc4ccccc4)c3)nc2s1 | [C][C][=C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][N][=C][Ring2][Ring1][N][S][Ring2][Ring1][#C] | Cc1cn2c(=O)cc%12nc2s1.c1%11cccc%10c1.c19ccccc1.C6(=O)C8.C5%11=O.C7%12.O57.N6%10.O89 |
CHEMBL1364916 | CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1 | [C][N][C][C][N][Branch2][Ring2][=Branch1][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][O] | c14nc2c(c(=O)n(C)c(=O)n2C)n15.CN1CCN4CC1.c16ccc(Cl)cc1.C56 |
CHEMBL4938776 | CCC1=NS(=O)(=O)c2cccnc2N1c1ccccc1 | [C][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC1=NS(=O)(=O)c2cccnc2N13.c13ccccc1 |
CHEMBL4938777 | C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 | [C][=C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branc... | c1%11ccc%12c(S9(=O)=O)c1.S8(=O)(=O)c1cccc5c1.c1%10ccccc16.c1%13ccc(Cl)cc1.N1%12CCOCC1.C=CC7.N78%10.C45=O.O6C.N4%11.N9%13 |
CHEMBL4938778 | c1ccc(-c2cc3c(n2C2CCCCC2)[C@@H](c2ccccc2)Oc2ccccc2-3)cc1 | [C][=C][C][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch1][N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][#C] | c15cc2c(n14)C(c1ccccc1)Oc1ccccc1-2.c1ccc5cc1.C14CCCCC1 |
CHEMBL4938779 | CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc2c(c1)OCO2 | [C][N][C][=Branch1][C][=O][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.CN1C(=O)CC5C16.c14ccncc1.C35=O.N34 |
CHEMBL4938781 | C[C@H](NC(=O)c1coc(CN(CCN2CCOCC2)Cc2cccc(Cl)c2)n1)c1ccccc1 | [C][C@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][O][C][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cccc(Cl)c1.c1%10coc%11n1.N18CCOCC1.c1%12ccccc1.CC5%12.C3%10=O.N679.C7C8.N35.C6%11.C94 |
CHEMBL4938782 | CCN1CCC(CCNC(=O)c2cc3c(s2)N(CC)CCCC3)CC1 | [C][C][N][C][C][C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][N][Branch1][Ring1][C][C][C][C][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1] | c18cc2c(s1)N7CCCC2.N15CCC9CC1.C9C6.C48=O.CC5.N46.C7C |
CHEMBL4938783 | C=CCC(CC=C)C(=O)N1CC(O)(CC)C1 | [C][=C][C][C][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][Ring1][C][C][C][Ring1][#Branch1] | C=CCC(CC=C)C2=O.N12CC3(O)C1.C3C |
CHEMBL1365041 | NC1=NC(=O)/C(=C\C=C\c2ccccc2)S1 | [N][C][=N][C][=Branch1][C][=O][/C][=Branch1][N][=C][\C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C] | NC1=NC(=O)C=3S1.C=4c1ccccc1.C=3C=4 |
CHEMBL1365042 | CCCC(c1nnnn1CC1CCCO1)N1CCN(c2ccccc2)CC1 | [C][C][C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c17nnnn15.c14ccccc1.CCCC37.C16CCCO1.C56 |
CHEMBL1365043 | O=C(c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1)N1CC=C(c2ccccc2)CC1 | [O][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O][C][=C][Ring2][Ring1][Ring2][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N14CC=C(c2ccccc2)CC1.c18ccc9cc1.c16c7c(=O)c1=O.N17CCOCC1.O=C48.C59.N56 |
CHEMBL1365044 | COc1ccc(C(=O)NCCS(=O)(=O)NCc2cccs2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc8cc1.C5CS7(=O)=O.c19cccs1.C38=O.CO4.N35.N67.C69 |
CHEMBL4938852 | CN(C)c1ccccc1NC(=O)[C@@H]1CCCCC(=O)N1 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C][=Branch1][C][=O][N][Ring1][Branch2] | C15CCCCC(=O)N1.c13ccccc14.CN3C.C25=O.N24 |
CHEMBL4938853 | Cc1nc(N)nc(C)c1CC(=O)N(C)Cc1csc(-c2ccccc2)n1 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | Cc1nc(N)nc(C)c16.c15csc7n1.c17ccccc1.C6C3=O.N34C.C45 |
CHEMBL4938854 | CCO[C@@H](C)c1ncc(-c2nc(C3(OC)CCOCC3)no2)s1 | [C][C][O][C@@H1][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][Branch1][Ring1][O][C][C][C][O][C][C][Ring1][Branch2][=N][O][Ring1][=N][S][Ring2][Ring1][C] | C169CCOCC1.c17ncc8s1.c18nc9no1.C57C.CC4.O45.O6C |
CHEMBL4938855 | O=C(COc1ccc(-c2ccccc2)cc1Cl)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc6cc1Cl.c16ccccc1.N13CCOCC1.O=C3C4.O45 |
CHEMBL4938856 | CCCOc1nc2ccccc2nc1N1CCC[C@H](C(=O)NCc2ccc(F)cc2)C1 | [C][C][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][P] | c15nc2ccccc2nc17.N17CCCC8C1.c19ccc(F)cc1.CCC4.C38=O.O45.N36.C69 |
CHEMBL4938857 | O=C(CCN1CCN(c2ccccc2)CC1)N1CC[C@H](O)C1 | [O][=C][Branch2][Ring1][Branch1][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][N][C][C][C@H1][Branch1][C][O][C][Ring1][=Branch1] | N14CCN5CC1.c15ccccc1.N13CCC(O)C1.O=C3CC4 |
CHEMBL1367005 | Cc1cccc2c1cnn2C(=O)CCC(=O)NC1CCCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1cccc2c1cnn2C(=O)CCC3=O.C14CCCCC1.N34 |
CHEMBL1367007 | CCCn1c(=O)c2ccccc2n2c(SCC(=O)NCc3cccs3)nnc12 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][=C][Ring2][Ring1][=Branch2][Ring1][S] | n17c(=O)c2ccccc2n2c9nnc12.c18cccs1.C6C4=O.CCC7.S69.N45.C58 |
CHEMBL1367008 | COC(=O)C1=CN(CC2CCCO2)C=C(C(=O)OC)C1c1ccsc1 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S][C][C][=C][S][C][=Ring1][Branch1] | C3(=O)C1=CN5C=C(C4=O)C17.C16CCCO1.c17ccsc1.CO3.C56.O4C |
CHEMBL4938918 | CCc1nc(C)c(C(=O)NC(C)C2CC3CCC2C3)s1 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][S][Ring2][Ring1][C] | c17nc(C)c6s1.C18CC2CCC1C2.C46=O.C58C.CC7.N45 |
CHEMBL4938919 | Cn1cc(-c2cncc(CNC(=O)c3cnccn3)c2)cn1 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][=C][N][=C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][S][C][=N][Ring2][Ring1][Branch1] | c18cncc7c1.Cn1cc8cn1.c16cnccn1.C46=O.C57.N45 |
CHEMBL4938920 | CCC1=NO[C@@H](CNC(=O)c2cccc(-c3nccn3C(C)C)c2)C1 | [C][C][C][=N][O][C@@H1][Branch2][Ring1][=N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][=C][C][Ring2][Ring1][#Branch1] | CCC1=NOC8C1.c16cccc9c1.c19nccn17.C46=O.C7(C)C.C58.N45 |
CHEMBL4938921 | Cc1ccc(C2CCN(C(=O)[C@@]3(C)CCc4ccccc4C3)CC2)cn1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=Branch2] | C16(C)CCc2ccccc2C1.Cc1ccc7cn1.C17CCN5CC1.C56=O |
CHEMBL4938922 | CN(Cc1ccn(C)n1)C(=O)N[C@@H]1CCCOC1 | [C][N][Branch1][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][O][C][Ring1][=Branch1] | c16ccn(C)n1.C15CCCOC1.CN24.C23=O.C46.N35 |
CHEMBL4938923 | Cc1ccc(S(=O)(=O)N2CC(=O)N(CCC3=CCCCC3)[C@](C)(C(=O)NCCC(C)C)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][P] | Cc1ccc(S6(=O)=O)cc1.N16CC(=O)N8C7(C)C1.C8CC1=CCCCC1.C5CC(C)C.C47=O.N45 |
CHEMBL4938925 | CN(CC1CCCN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)C1)C(=O)OC(C)(C)C | [C][N][Branch2][Ring2][O][C][C][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | C1%12CCCN5C1.C5(=O)C%10C4.c14ccccc1.c1%11ccccc1.C8(C)(C)C.CN79.C6%11=O.C37=O.C9%12.N6%10.O38 |
CHEMBL1160494 | CCOP(=O)(O)C(Cl)(Cl)P(=O)(OCC)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] | O1P(=O)(O)C(Cl)(Cl)P(=O)(O2)O3.CC1.C2C.C3C |
CHEMBL1162977 | CCOC(=O)C(C)Oc1ccc2c(=O)n(CC(=O)Nc3ccc4c(c3)OCCO4)ccc2c1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c19ccc2c(=O)n%11ccc2c1.c1%10ccc2c(c1)OCCO2.C5(=O)C8C.C%11C6=O.CC7.O57.O89.N6%10 |
CHEMBL1160345 | CCC(=O)SCC(C(=O)O)C(N)C(=O)O | [C][C][C][=Branch1][C][=O][S][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][N][C][=Branch1][C][=O][O] | C1C(C(=O)O)C(N)C(=O)O.CCC(=O)S1 |
CHEMBL1368891 | CCCc1cc(-c2nc(-c3ccc(Br)cc3)cs2)ccn1 | [C][C][C][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=C][S][Ring1][N][=C][C][=N][Ring2][Ring1][C] | c14cc5ccn1.c16ccc(Br)cc1.c15nc6cs1.CCC4 |
CHEMBL1368892 | CCCC[C@@H]1C[C@H]1C(NC(=O)c1ccccc1)c1ccc(Cl)cc1 | [C][C][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.c14ccccc1.CCCC5.C15CC16.C367.C24=O.N23 |
CHEMBL1368893 | O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch2][Ring1][Branch2][N][P][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C68NP(=O)(c1ccccc1)c1ccccc1.c17c[nH]c2ccccc12.c18ccccc1.C15CC16.O=C35.C4C7.N34 |
CHEMBL1369016 | Cc1ccc(NC(=O)c2ccc(Br)cc2)c(C(=O)c2ccccc2)c1 | [C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | Cc1ccc4c6c1.c15ccc(Br)cc1.c17ccccc1.C35=O.C67=O.N34 |
CHEMBL1369017 | COc1cccc([C@@H]2Oc3ccc(Br)cc3C(=O)[C@H]2OC(=O)NCc2ccco2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][Ring1][N][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][N] | C1%10Oc2ccc(Br)cc2C(=O)C16.c17cccc%10c1.c19ccco1.C45=O.CO7.O46.N58.C89 |
CHEMBL1369018 | CCOC(=O)c1cccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=N] | S8(=O)(=O)c1ccc2c(c1)oc(=O)n2C.c1%11cccc9c1.C1%10CCCN8C1.C5%11=O.C6%10=O.CC7.O57.N69 |
CHEMBL4939057 | COc1ccc(-c2csc3ncnc(NCC(=O)N4CCCC4)c23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][S][C][=N][C][=N][C][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c19csc2ncnc8c12.c16ccc9cc1.N15CCCC1.C7C5=O.CO6.N78 |
CHEMBL4939058 | CCOc1cccc(Cc2noc([C@@H]3CCCN3c3nccs3)n2)n1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=N][O][C][Branch1][#C][C@@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][=N][Ring1][#C][=N][Ring2][Ring1][=Branch1] | c15cccc7n1.c18noc9n1.C19CCCN16.c16nccs1.CC4.O45.C78 |
CHEMBL4939059 | Nc1ccnc(N2C[C@@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)n1 | [N][C][=C][C][=N][C][Branch2][Ring2][C][N][C][C@@H1][Branch1][#C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@@H1][C@H1][Ring1][=N][C][C][C][N][Ring1][=Branch1][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | N14CC5C2C1C1CCN2CC1.c15cc(F)cc(F)c1.Nc1ccnc4n1 |
CHEMBL4939060 | O=C1CCCC[C@@](Cc2ccccc2)(C(=O)NCCCN2CCOCC2)N1 | [O][=C][C][C][C][C][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Ring2][Ring1][#Branch2] | O=C1CCCCC67N1.c18ccccc1.N15CCOCC1.C4CC5.C36=O.C78.N34 |
CHEMBL4939061 | Cc1cnc(C[C@H]2CCN(C(=O)NC3CCCCC3)C2)n1C1CC1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | Cc1cnc7n19.C18CCN4C1.C16CCCCC1.C45=O.C19CC1.C78.N56 |
CHEMBL4939062 | CC1CCC2C(C1)c1c(nc(O)n(-c3ccccc3)c1=O)OC2(C)C | [C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][=C][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC1CCC2C(C1)c1c(nc(O)n4c1=O)OC2(C)C.c14ccccc1 |
CHEMBL4939063 | CCn1cc(S(=O)(=O)Nc2nnc(CC3CCCC3)s2)cn1 | [C][C][N][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][S][Ring1][O][C][=N][Ring2][Ring1][Ring2] | n16cc(S4(=O)=O)cn1.c15nnc7s1.C18CCCC1.CC6.N45.C78 |
CHEMBL4939064 | CC(C)Nc1ncc(Br)c(C(=O)N2CC[C@H](F)C2)n1 | [C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][C][Br][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][=N][Ring1][#C] | c15ncc(Br)c6n1.N13CCC(F)C1.CC4C.C36=O.N45 |
CHEMBL1369019 | COCC(C)NC(=O)c1ccccc1OC(C)=O | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][=O] | c17ccccc15.C4C6C.C37=O.C2(C)=O.CO4.N36.O25 |
CHEMBL1370608 | O=C(Nc1cccc(-c2nnc(-c3ccco3)o2)c1)C(c1ccccc1)c1ccccc1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][=C][Ring1][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc9c1.c19nnc8o1.c16ccccc1.c17ccccc1.O=C4C67.c18ccco1.N45 |
CHEMBL1370609 | Cc1ccc(-c2nn(CC(=O)NC(C)c3ccccc3)c(=O)c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][C][=N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | c18nn6c(=O)c2ccccc12.Cc1ccc8cc1.c17ccccc1.C6C4=O.C57C.N45 |
CHEMBL1370610 | CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@@H]2SC1 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C@@H1][Ring1][=C][S][C][Ring2][Ring1][Branch1] | C6C1=C(C(=O)[O-])N2C(=O)C7C2SC1.c18cccs1.C5(=O)C8.CC4=O.O46.N57 |
CHEMBL4939123 | NC(=O)c1cccnc1NCCc1cn2ccccc2n1 | [N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | c16cn2ccccc2n1.c15cccnc14.NC5=O.C3C6.N34 |
CHEMBL4939124 | Nc1nnnn1CC(=O)NCc1ccc2c(c1)OCO2 | [N][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.Nc1nnnn15.C5C3=O.N34.C46 |
CHEMBL1370611 | COc1ccc(-c2nnc(S)nc2-c2ccc(OC)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][=C][Branch1][C][S][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15nnc(S)nc16.c13ccc5cc1.c16ccc4cc1.CO3.O4C |
CHEMBL1370612 | O=C(c1ccc2c(c1)OCO2)N1CCN=C1SCc1ccccc1 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(c1)OCO2.N13CCN=C1S4.c16ccccc1.O=C35.C46 |
CHEMBL1370730 | Cn1c(=O)c(C(=O)NNC(=O)c2ccccc2Cl)c(O)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1c(=O)c3c(O)c2ccccc21.C3(=O)NNC4=O.c14ccccc1Cl |
CHEMBL4939169 | Cc1cc(COc2cccc(C(=O)NC3CC3)c2)on1 | [C][C][C][=C][Branch2][Ring1][#Branch1][C][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N][O][N][=Ring2][Ring1][Ring1] | c16cccc8c1.Cc1cc9on1.C48=O.C17CC1.C59.O56.N47 |
CHEMBL4939170 | CCC(C)C1NC2(CCN(S(=O)(=O)c3ccc(F)cc3)CC2)N(CCCOC)C1=O | [C][C][C][Branch1][C][C][C][N][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][N][Branch1][=Branch1][C][C][C][O][C][C][Ring2][Ring1][=Branch2][=O] | C17NC2(CCN5CC2)N6C1=O.S5(=O)(=O)c1ccc(F)cc1.CCC7C.C6CC4.O4C |
CHEMBL4939171 | COC(=O)C(C)(C)NS(=O)(=O)c1c(C)noc1C | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | S4(=O)(=O)c1c(C)noc1C.C2(=O)C3(C)C.CO2.N34 |
CHEMBL4939172 | Cc1cnc(-n2ncc(C(=O)N3CCCC3)c2C2CC2)nc1-c1cccs1 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][N][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cc1cnc6nc17.n16ncc5c18.N14CCCC1.c17cccs1.C45=O.C18CC1 |
CHEMBL1370731 | CCN(c1ccc(C)cc1)S(=O)(=O)c1nnc(NC(=O)C2CCCCC2)s1 | [C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C] | S5(=O)(=O)c1nnc6s1.c17ccc(C)cc1.C18CCCCC1.N457.C38=O.CC4.N36 |
CHEMBL1364919 | COCCNC(=O)C(c1ccc(C)cc1)N(C(=O)CCC(=O)Nc1ccccn1)C1CCCC1 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] | c1%10ccc(C)cc1.C3(=O)CCC4=O.c18ccccn1.C2(=O)C7%10.C19CCCC1.C5C6.N379.CO5.N26.N48 |
CHEMBL4939233 | Cc1cc(OCCc2cc(Cl)c3c(c2)OCCCO3)nn1C | [C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2][=N][N][Ring2][Ring1][Ring2][C] | c16cc(Cl)c2c(c1)OCCCO2.Cc1cc5nn1C.C4C6.O45 |
CHEMBL4939234 | Cc1ccc2nc(C3CC3)cc(C(=O)N3CC[C@@H](N)C3)c2c1 | [C][C][=C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2nc6cc5c2c1.N14CCC(N)C1.C16CC1.C45=O |
CHEMBL4939235 | CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)Nc2cc(C)ccc2C)c(=O)n3C)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][#C][C][=C][Branch1][C][C][C][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][C][Ring2][Ring1][S] | c16c(C)cnc2c1c(=O)n8c(=O)n2C.c17cc(C)ccc1C.N14CCN6CC1.C8C5=O.CC4=O.N57 |
CHEMBL4939236 | C[C@H](Nc1ccn(CC(F)(F)F)n1)C(=O)N1CCNC1=O | [C][C@H1][Branch2][Ring1][Ring2][N][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=O] | c14ccn5n1.N12CCNC1=O.CC3C2=O.C5C(F)(F)F.N34 |
CHEMBL4939237 | C[C@H](NC(=O)Nc1ccccc1)C(=O)N1CCC2(CC1)OCCO2 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N15CCC2(CC1)OCCO2.c17ccccc1.CC6C5=O.C34=O.N36.N47 |
CHEMBL4939239 | Cc1oncc1C(=O)N1C[C@@H]2CC[C@H]1CN(Cc1cscn1)C2 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][Ring1][=N] | N13CC2CCC1CN4C2.Cc1oncc15.c16cscn1.C35=O.C46 |
CHEMBL4939240 | O=C(c1cccnc1-c1cnc2ccccc2c1)N1CCCC1 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c15cnc2ccccc2c1.c14cccnc15.N13CCCC1.O=C34 |
CHEMBL4939241 | Cc1ccc(-n2cnnc2)c(C(=O)N2CCC3CCC(C2)S3(=O)=O)c1 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][S][Ring1][=Branch1][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch2] | N14CCC2CCC(C1)S2(=O)=O.Cc1ccc6c5c1.n16cnnc1.C45=O |
CHEMBL1364921 | O=C(OCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2(=O)=O | [O][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Branch1][=Branch1][C][=O][=O] | c15ccc2c(c1)N(C7)C(=O)c1ccccc1S2(=O)=O.c17cccc(Cl)c1.C16CCCO1.O=C35.O34.C46 |
CHEMBL4939791 | COCC1(C(=O)NC2CCCC(C(=O)N(C)C)C2)CCC1 | [C][O][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O][C][C][C][Ring2][Ring1][C] | C16CCCC8C1.C179CCC1.C37=O.C48=O.N4(C)C.CO5.C59.N36 |
CHEMBL4939792 | Cc1ccc(O)c(-c2nc3c([nH]2)c(-c2ccccc2)nn3C)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][Ring2][NH1][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | c14nc2c([nH]1)c5nn2C.Cc1ccc(O)c4c1.c15ccccc1 |
CHEMBL4939793 | CCn1cc(NC(=O)Cn2ncc(N(C)Cc3ccccc3)cc2=O)nn1 | [C][C][N][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring1][#C][=O][N][=N][Ring2][Ring1][=Branch2] | n19ncc7cc1=O.n18cc6nn1.c1%10ccccc1.C4(=O)C9.N57C.CC8.N46.C5%10 |
CHEMBL4939794 | CC(C)(C)OC(=O)NC[C@@H]1CCCN(CCCO)[C@@H]1C(F)(F)F | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch1][Branch1][C][C][C][O][C@@H1][Ring1][#Branch2][C][Branch1][C][F][Branch1][C][F][F] | C18CCCN6C17.CC4(C)C.C6CCO.C7(F)(F)F.C23=O.O24.N35.C58 |
CHEMBL4939795 | CN1CCC(N2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)CC1 | [C][N][C][C][C][Branch2][Branch1][Branch2][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][O][C@H1][Branch2][Ring1][=C][C][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][Branch2][O][C]... | N16CC2CC1C(=O)NCC1OC(CCOc3cc7ccc3C(=O)N2)CCC1O.CN1CCC6CC1.c17ccccc1 |
CHEMBL4939796 | COCCS(=O)(=O)Nc1ccc(O)cc1Br | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Br] | c14ccc(O)cc1Br.C2CS3(=O)=O.CO2.N34 |
CHEMBL1365049 | COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCC(O)c4ccccc4)ccc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | c1%11cc(=O)oc2cc8ccc12.c17ccc%11cc1.c1%10ccccc1.C6C5=O.C9C%10O.CO7.O68.N59 |
CHEMBL1367012 | O=Cc1cccn1-c1ccc(O)cc1 | [O][=C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | O=Cc1cccn12.c12ccc(O)cc1 |
CHEMBL1367014 | O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3F)N2C1=O)NCc1ccc(F)cc1 | [O][=C][Branch2][Ring2][=Branch1][C][C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C17N=C2c3ccccc3N=C(S6)N2C1=O.c18ccccc1F.c19ccc(F)cc1.O=C4CC7.C68.N45.C59 |
CHEMBL4939842 | C[C@H](NC(=O)c1cc2n(n1)CCCC2)c1ccccc1 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cc2n(n1)CCCC2.c16ccccc1.CC46.C35=O.N34 |
CHEMBL4939843 | Cc1ccc(Cc2ccccc2C(=O)N(CCO)Cc2cccs2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc8cc1.c19ccccc16.c17cccs1.C36=O.N345.C4CO.C89.C57 |
CHEMBL4939844 | Cc1nccnc1N1CCO[C@H](c2ccsc2)C1 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C@H1][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][O] | Cc1nccnc13.N13CCOC4C1.c14ccsc1 |
CHEMBL4939845 | O=C(Nc1ccc(Cl)c(Cl)c1)[C@@H]1CS(=O)(=O)CN1C(=O)c1ccccc1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccc(Cl)c(Cl)c1.C15CS(=O)(=O)CN13.c16ccccc1.O=C25.C36=O.N24 |
CHEMBL4939846 | Cc1ccc(NC(=O)Cn2nc3c(N4CCCCCC4)nccn3c2=O)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][C][=C][N][Ring1][=N][C][Ring1][S][=O][C][Branch1][C][Cl][=C][Ring2][Ring1][N] | n18nc2c6nccn2c1=O.Cc1ccc7c(Cl)c1.N16CCCCCC1.C5(=O)C8.N57 |
CHEMBL4939847 | Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCCC3)c(C(=O)O)c2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][P][C][Branch1][C][C][=C][Ring2][Ring1][N] | Cc1ccc(S4(=O)=O)c(C)c1.c15ccc6c7c1.N16CCCCCCC1.C7(=O)O.N45 |
CHEMBL4939848 | Cc1ccc(C)c([C@H]2CC(=O)Nc3c2c(C)nn3-c2nncc(-c3ccccc3)n2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][=Branch1][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][=C][Ring2][Ring1][=C] | Cc1ccc(C)c(C2CC(=O)Nc3c2c(C)nn34)c1.c14nncc5n1.c15ccccc1 |
CHEMBL1367017 | CCOc1cc(C)c(S(=O)(=O)N2CCCC2)cc1C | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C] | c14cc(C)c(S5(=O)=O)cc1C.N15CCCC1.CC3.O34 |
CHEMBL1214201 | CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][Ring1][P] | c17cc(F)cc(F)c1.c18ccc6cc1.CC(C)S5(=O)=O.C4C8C.C37=O.N45.N36 |
CHEMBL1368760 | COc1ccccc1CN1C(=O)CN(C2CCCCCC2)C(=O)C1c1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N14C(=O)CN6C(=O)C17.c13ccccc15.C16CCCCCC1.c17ccc(F)cc1.CO3.C45 |
CHEMBL1368761 | COc1cc2c(cc1OC)C(C)N(C(=O)c1nccnc1C(=O)O)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch1] | c14cc2c(cc15)C(C)N3CC2.c16nccnc17.C36=O.C7(=O)O.CO4.O5C |
CHEMBL4939892 | CCn1cnnc1CCNc1cc([C@H]2CCOC2)ncn1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][N][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c14cc7ncn1.n15cnnc16.C17CCOC1.C6C3.CC5.N34 |
CHEMBL4939894 | CCOC(=O)c1csc(N(C)C(=O)Cc2ccccc2Cl)n1 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | c18ccccc1Cl.c17csc6n1.C4(=O)C8.C37=O.N46C.CC5.O35 |
CHEMBL1368762 | Cc1ccc(N(CC(=O)Nc2cccc(N(C)S(C)(=O)=O)c2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][O] | Cc1ccc7cc1.c18cccc9c1.C4C3=O.S6(C)(=O)=O.S5(C)(=O)=O.N457.N69C.N38 |
CHEMBL1368764 | Cc1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][Ring2][Ring1][#Branch1][Cl] | C4(=O)CCS(=O)(=O)c1cccc2nonc12.Cc1ccc5cc1Cl.N45 |
CHEMBL1368765 | CC(=O)C1=C(c2ccccc2)NC(=O)NC1c1cccs1 | [C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | CC(=O)C1=C(c2ccccc2)NC(=O)NC13.c13cccs1 |
CHEMBL1368894 | CCC1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 | [C][C][C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][O][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2] | C13C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2.CC3 |
CHEMBL4940326 | CN(C)S(=O)(=O)N1c2ccc(F)cc2NC(=O)C12CCC2 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Ring1][N][C][C][C][Ring1][Ring2] | CN(C)S(=O)(=O)N1c2ccc(F)cc2NC(=O)C12CCC2 |
CHEMBL4940327 | Cc1cc(CN2CCN(CCO)CC2)c(C)c(CN2CCC[C@H](C)C2)c1 | [C][C][=C][C][Branch1][#C][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Branch1][C][C][C][Branch1][=N][C][N][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] | Cc1cc6c(C)c7c1.N13CCN4CC1.N15CCCC(C)C1.C4CO.C36.C57 |
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