ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1310609 | CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccoc1C | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][C][=C][O][C][=Ring1][Branch1][C] | n15c6nnc17.c14ccc(Cl)cc1.c17ccoc1C.C3C4=O.CC5.S36 |
CHEMBL4941313 | O=C(N[C@H]1CCCc2ccccc21)C1CCOCC1 | [O][=C][Branch1][S][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] | N3C1CCCc2ccccc21.C14CCOCC1.O=C34 |
CHEMBL4941314 | Cc1ccc(C)c([C@H]2CC(=O)Nc3cc(N4CCCC4=O)ccc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Ring1][P][=C][Ring2][Ring1][Branch2] | Cc1ccc(C)c(C2CC(=O)Nc3cc5ccc32)c1.N15CCCC1=O |
CHEMBL1310610 | Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3O)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O] | Cc1ccc(S5(=O)=O)cc1.c16cc7ccc1O.N15CCN4CC1.C7(C)(C)C.C46 |
CHEMBL1310611 | COC(=O)c1c(NC(=O)c2ccc(Br)s2)sc2c1CCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][S][C][=C][Ring1][=C][C][C][C][Ring1][Branch1] | c17c5sc2c1CCC2.c16ccc(Br)s1.C37=O.C46=O.CO3.N45 |
CHEMBL1310612 | CCSc1nnc(CNC(=O)C23CC4CC(CC(C4)C2)C3)n1Cc1ccccc1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C128CC3CC(CC(C3)C1)C2.c1%12nnc%10n19.c1%11ccccc1.C58=O.CC7.S7%12.C6%10.N56.C9%11 |
CHEMBL1310613 | CC1(C)C(=O)C2(CCCC2)C(=O)OC1c1ccco1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][=N][C][=C][C][=C][O][Ring1][Branch1] | CC1(C)C(=O)C2(CCCC2)C(=O)OC13.c13ccco1 |
CHEMBL4941327 | CN1C[C@@]2(C)CN(C(=O)c3c[nH]c4ccccc34)C[C@@](C)(C1)C2O | [C][N][C][C@@][Branch1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C@@][Branch1][C][C][Branch1][Branch1][C][Ring2][Ring1][Branch1][C][Ring2][Ring1][Ring2][O] | CN1CC2(C)CN5CC(C)(C1)C2O.c16c[nH]c2ccccc12.C56=O |
CHEMBL4941328 | CC(C)c1ccc(C(=O)N2CCCC[C@@H]2CCc2ccc(O)cc2)c(=O)[nH]1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | c16ccc4c(=O)[nH]1.N13CCCCC15.c17ccc(O)cc1.CC6C.C34=O.C5C7 |
CHEMBL4941330 | O=C1CN(C(=O)Nc2ccc3c(c2)OC2(CCCCC2)O3)CCN1 | [O][=C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][C][N][Ring2][Ring1][#Branch1] | c16ccc2c(c1)OC1(CCCCC1)O2.O=C1CN4CCN1.C45=O.N56 |
CHEMBL4941331 | O=S(=O)(NCc1cccc(-n2ccnc2)c1)c1cccnc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | O=S4(=O)c1cccnc1.c15cccc6c1.n16ccnc1.N34.C35 |
CHEMBL1310615 | CCC(=O)N1CCC(c2ccc(OC)cc2)=N1 | [C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][Ring1][=N] | CCC(=O)N1CCC(c2ccc3cc2)=N1.O3C |
CHEMBL1310616 | CC(C)OCCCNC(=O)NC(=O)c1ccc(Cl)cc1 | [C][C][Branch1][C][C][O][C][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.C6CC7.CC5C.C23=O.C48=O.O56.N27.N34 |
CHEMBL4941345 | CCc1nc(N2CCC[C@H](CCC(=O)Nc3ccc(OC)cc3C)C2)no1 | [C][C][C][=N][C][Branch2][Ring1][P][N][C][C][C][C@H1][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring2][=N][O][Ring2][Ring1][=Branch2] | c17ccc5cc1C.N16CCCC9C1.c18nc6no1.C9CC4=O.CC8.N47.O5C |
CHEMBL4941346 | C[C@H](Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)NCc1ccco1 | [C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c15ccc(Cl)cc1Br.c17ccccc18.CC4C2=O.c19ccco1.C38=O.O45.N27.N36.C69 |
CHEMBL4941347 | O=C(C[C@H]1Cn2ncc(-c3ccccc3)c2NC1=O)NCc1ccco1 | [O][=C][Branch2][Ring1][#Branch2][C][C@H1][C][N][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][O][N][C][Ring1][#C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | C17Cn2ncc8c2NC1=O.c18ccccc1.c16ccco1.O=C4C7.N45.C56 |
CHEMBL4941348 | C[C@H]1C(=O)N(C)CCN1c1ncnc2c(F)cccc12 | [C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Ring1][Branch2][C][=N][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | c13ncnc2c(F)cccc12.CC1C(=O)N(C)CCN13 |
CHEMBL1305934 | COc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccco3)cc2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=N][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc(S(=O)(=O)n2nc5cc2N)cc1.c17ccco1.C47=O.CO6.O45 |
CHEMBL1305935 | Cc1cc(C)nc(SCCc2ccncc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][N][S][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][S] | Cc1cc(C)nc5n1.c14ccncc1.C3C4.S35 |
CHEMBL1305936 | Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1N | [N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring2][Ring1][Branch1][N] | Nc1c6c2nc3ccccc3nc2n1N.C15CCCC1.C46=O.N45 |
CHEMBL1305937 | CCOc1ccc(OCCC(=O)OCC(=O)NCc2ccccc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c18ccc9cc1.c1%11ccccc1.C6CC3=O.C7C4=O.CC5.O58.O69.O37.N4%10.C%10%11 |
CHEMBL1305938 | S=C(NC1CCCCC1)c1ccc2c(c1)OCO2 | [S][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | S=C(N3)c1ccc2c(c1)OCO2.C13CCCCC1 |
CHEMBL3353792 | c1ccc(-c2cc(-c3ccco3)c3c(n2)-c2ncccc2CC3)nc1 | [C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][C][=Branch1][Ring2][=N][Ring1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][N][=C][Ring2][Ring1][=Branch2] | c14cc5c2c(n1)-c1ncccc1CC2.c1ccc4nc1.c15ccco1 |
CHEMBL1307954 | CCCCOCCCN=C(S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][C][C][C][O][C][C][C][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S5(=O)=O)cc1.C4CCN=C(S)N6.N15CCOCC1.CCCC3.O34 |
CHEMBL4940971 | O=C(C1=NN(c2ccccc2)C(=O)CN1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch1][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | O=C3C1=NN4C(=O)CN1.c14ccccc1.N13CCOCC1 |
CHEMBL4940972 | Cc1cc(-c2cccc(C(=O)N3CC=C[C@@H]3C(C)C)c2)nc(N)n1 | [C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C@@H1][Ring1][Branch1][C][Branch1][C][C][C][=C][Ring1][S][=N][C][Branch1][C][N][=N][Ring2][Ring1][#Branch1] | Cc1cc7nc(N)n1.c17cccc5c1.N14CC=CC16.C45=O.C6(C)C |
CHEMBL4940973 | CNc1nc(C)cc(C(=O)N(CC(C)C)C2CCN(C)CC2)n1 | [C][N][C][=N][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c15nc7cc(C)n1.C16CCN(C)CC1.C4C(C)C.C37=O.N346.CN5 |
CHEMBL4940974 | CCc1cc(=O)c2cc(NC(=O)C3(c4ccc(Cl)cc4)CCOCC3)ccc2[nH]1 | [C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=Branch1][NH1][Ring2][Ring1][O] | c18cc(=O)c2cc6ccc2[nH]1.C179CCOCC1.c19ccc(Cl)cc1.C57=O.CC8.N56 |
CHEMBL4940975 | Cc1cc(C(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)co1 | [C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][C][Ring2][Ring1][C][=C][O][Ring2][Ring1][=Branch2] | N15CCN6CC1.c16cc7ncn1.Cc1cc8co1.N17CCOCC1.C58=O |
CHEMBL4940976 | Cc1cccc(NC(=O)N2CCC(n3cc(-c4ccccc4)nn3)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][Ring1][P][=C][Ring2][Ring1][#Branch2][C] | Cc1cccc7c1C.N16CCC8CC1.n18cc9nn1.c19ccccc1.C56=O.N57 |
CHEMBL4940977 | COc1ccccc1N(CCC(N)=O)C(=O)c1cccnc1OC | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C] | c14ccccc16.c17cccnc13.C5CC(N)=O.N256.C27=O.CO4.O3C |
CHEMBL4940978 | NC(=O)CN1CCN(Cc2ncc(Cl)cc2Br)CC1=O | [N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][C][Ring1][#C][=O] | N14CCN3CC1=O.c15ncc(Cl)cc1Br.NC(=O)C4.C35 |
CHEMBL4940979 | CS(=O)(=O)CCN1CCN(C(=O)c2cnc(-c3ccncc3)nc2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][C][Ring2][Ring1][Ring2] | N15CCN4CC1.c16cnc7nc1.CS(=O)(=O)CC5.c17ccncc1.C46=O |
CHEMBL4940980 | CN(Cc1ccccc1)C(=O)[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C] | C16CCCN5C1.c18ccc(Cl)cc1.c17ccccc1.CN34.C36=O.C47.C58 |
CHEMBL4940981 | COc1cc(CN2C[C@H](CO)[C@H](CN3C[C@@H](C)O[C@@H](C)C3)C2)ccc1F | [C][O][C][=C][C][Branch2][Ring1][=C][C][N][C][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][S][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][Ring1][S][=C][C][=C][Ring2][Ring1][#Branch1][F] | c14cc9ccc1F.N16CC(C)OC(C)C1.N15CC7C8C1.CO4.C59.C7O.C68 |
CHEMBL4940982 | CCN(CC)[C@H]1CCN(C2CCN(c3ccc(-n4ccnc4)cc3)CC2)C1 | [C][C][N][Branch1][Ring1][C][C][C@H1][C][C][N][Branch2][Ring1][=N][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring1][P][C][Ring2][Ring1][=Branch1] | C19CCN7CC1.c17ccc%10cc1.C18CCN9C1.n1%10ccnc1.N568.CC5.C6C |
CHEMBL1307955 | CCC1CCCCN1CCCNC(=O)c1cc2c(=O)oc3ccc(C)cc3c2s1 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][S][Ring1][#C] | c17cc2c(=O)oc3ccc(C)cc3c2s1.C18CCCCN15.C5CC6.C47=O.CC8.N46 |
CHEMBL1307956 | CCc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][=N][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2=NN(S(C)(=O)=O)C5C2)cc1.c15cccs1.CC4 |
CHEMBL1308081 | Cc1ccc(NC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc1O | [C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch2][O] | Cc1ccc5cc1O.c18cccc6c1.c17ccccc1.C4(=O)C8C.C67=O.N45 |
CHEMBL1308082 | CCn1c(NC(=O)C(C)C)c(-c2ccccc2)c(=O)c2ccccc21 | [C][C][N][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | n15c4c6c(=O)c2ccccc21.c16ccccc1.C3(=O)C(C)C.CC5.N34 |
CHEMBL4941006 | Cc1ccc(-c2cc(C(=O)O)n(C)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Ring1][=Branch2][C][=C][Ring1][#C] | Cc1ccc4cc1.c14cc3n(C)c1.C3(=O)O |
CHEMBL4941007 | CN(Cc1cnn(C)c1)C(=O)c1cn(C(c2ccccc2)c2ccccc2)nn1 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | c17cnn(C)c1.c15cn6nn1.c18ccccc1.c19ccccc1.CN34.C35=O.C689.C47 |
CHEMBL4941008 | CCN1CCOC(C(=O)NC(C#N)c2cccc(Cl)c2)C1 | [C][C][N][C][C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1] | N14CCOC6C1.c17cccc(Cl)c1.C57C#N.C36=O.CC4.N35 |
CHEMBL4941009 | CN1CC(=O)N2CCN(C(=O)Cn3ccc4ccccc43)C[C@H]2C1=O | [C][N][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C@H1][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=O] | CN1CC(=O)N2CCN5CC2C1=O.n16ccc2ccccc21.C5(=O)C6 |
CHEMBL1308083 | COc1ccc(C[C@H]2CN3C(=NC[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C@H1][C][N][C][=Branch1][#Branch1][=N][C][C@@H1][Ring1][Branch1][C][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | C18CN2C(=NCC2C)N16.c15ccc%10cc1.C19CCCCC1.C4(=O)CC9.C6C7.CO5.C8%10.N47 |
CHEMBL3353827 | N#Cc1ccccc1CSc1nnc2c(n1)[nH]c1cccc(C3CC3)c12 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][Ring1][=N] | c16nnc2c(n1)[nH]c1cccc7c12.N#Cc1ccccc15.C17CC1.C45.S46 |
CHEMBL1369249 | Cc1ccc(C)c(-n2nnnc2SCC(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][S][=C][Ring2][Ring1][P] | c1%10nnc2n1CCCCC2.Cc1ccc(C)c8c1.c17cccc%10c1.n18nnnc19.C6C5=O.S69.N57 |
CHEMBL1369250 | O=C1CC(NCc2cccs2)C(=O)N1c1ccc(Cl)cc1 | [O][=C][C][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C1CC4C(=O)N16.c16ccc(Cl)cc1.c15cccs1.N34.C35 |
CHEMBL4941020 | O=C(O)C1CCN(C(=O)C2CCCc3ccccc32)C1 | [O][=C][Branch1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][P] | C4(=O)C1CCCc2ccccc21.C15CCN4C1.O=C5O |
CHEMBL4941021 | OCCC1CCCCN1CC(O)COc1ccc2ccccc2c1 | [O][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c14ccc2ccccc2c1.C16CCCCN15.C5C(O)C3.OCC6.O34 |
CHEMBL4941022 | CCNc1ccnc(N[C@H]2CCCC[C@@H]2O)n1 | [C][C][N][C][=C][C][=N][C][Branch1][O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][=N][Ring1][=C] | c14ccnc5n1.C16CCCCC1O.CC3.N34.N56 |
CHEMBL1369251 | CN(c1ccc(C(=O)N2CCCCC2)cc1)S(C)(=O)=O | [C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][=C][S][Branch1][C][C][=Branch1][C][=O][=O] | c15ccc6cc1.N13CCCCC1.S4(C)(=O)=O.CN45.C36=O |
CHEMBL1369252 | COc1ccccc1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S5(=O)(=O)c1ccccc1.c14ccccc16.N13CCN5CC1.C36=O.CO4 |
CHEMBL1369377 | Cc1cc(C)cc(NC(=O)COc2coc(CN3CCc4ccccc43)cc2=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][O][C][=C][O][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][C][Ring1][S][=O][=C][Ring2][Ring1][=N] | N18CCc2ccccc21.Cc1cc9cc(C)c1.c17coc%10cc1=O.C5(=O)C6.N59.O67.C8%10 |
CHEMBL1369378 | Cc1ccc(-c2nnc(CSc3nnc(C)s3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c17nnc5o1.c16nnc(C)s1.C45.S46 |
CHEMBL1369379 | O=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1 | [O][=C][Branch1][C][O][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][=Branch1][C][=O][C][C][Ring1][#C] | O=C(O)CCC1=C2c3ccccc3CCN2C(=O)CC1 |
CHEMBL1369380 | Fc1ccccc1-n1ncc2c1ncn1nc(COc3ccc(Cl)cc3)nc21 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=C] | n17ncc2c1ncn1nc6nc21.Fc1ccccc17.c15ccc(Cl)cc1.C46.O45 |
CHEMBL1369381 | c1ccc(CSCc2ccccc2)cc1 | [C][=C][C][=C][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c1ccc5cc1.c16ccccc1.C35.S34.C46 |
CHEMBL1370358 | COc1ccccc1CC(=N)NOC(=O)COc1cccc(C)c1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=N][N][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14ccccc16.c15cccc(C)c1.C6C(=N)NO2.C2(=O)C3.CO4.O35 |
CHEMBL1370359 | Cc1cc(-n2c(C)cc(C(=O)COC(=O)CNC3=NS(=O)(=O)c4ccccc43)c2C)no1 | [C][C][=C][C][Branch2][Ring2][#C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch2][C][=N][O][Ring2][Ring1][#C] | N7C1=NS(=O)(=O)c2ccccc21.n19c(C)cc8c1C.Cc1cc9no1.C8(=O)C6.C5(=O)C7.O56 |
CHEMBL4941038 | O=C(NCC(CO)C1CCCCC1)[C@@H]1C[C@H]2CC[C@@H]1O2 | [O][=C][Branch1][S][N][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1] | C15CC2CCC1O2.C16CCCCC1.C4C6CO.O=C35.N34 |
CHEMBL4941039 | COc1cccc(-c2cc3c(N4CC=C(c5ccccc5)CC4)nccn3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=C][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | N17CC=C(c2ccccc2)CC1.c18cc2c7nccn2n1.c16cccc8c1.CO6 |
CHEMBL4941041 | Cc1cnc(-c2ccccc2)n1CCNC(=O)NC[C@H]1CCCO1 | [C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1] | Cc1cnc9n17.c19ccccc1.C18CCCO1.C7C5.C34=O.N35.N46.C68 |
CHEMBL4941042 | Cc1nncn1CCN1C(=O)COc2cccnc21 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O] | C3CN1C(=O)COc2cccnc21.Cc1nncn13 |
CHEMBL4941043 | COc1ccc(CNC(=O)[C@H]2CCCN(c3nccn4nc(-c5ccc(F)cc5)cc34)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][N][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][S][O][C] | c1%10nccn2nc%13cc12.c17ccc%12cc18.C1%11CCCN%10C1.c1%13ccc(F)cc1.C6%11=O.CO7.C9%12.N69.O8C |
CHEMBL1370360 | Cc1cc(C)cc(NC(=O)c2ccc(N3C(=O)C4CCCCC4C3=O)cc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring1][P][=C][Ring2][Ring1][O] | N18C(=O)C2CCCCC2C1=O.Cc1cc6cc(C)c1.c17ccc8cc1.C57=O.N56 |
CHEMBL1370361 | Cc1oc(=O)c(NC(=O)c2ccc(Cl)cc2)cc1C(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc(=O)c4cc16.c15ccc(Cl)cc1.c17ccccc1.C35=O.C67=O.N34 |
CHEMBL1370362 | CC(=O)c1ccccc1C(=O)N1CCCC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][C][Ring2][Ring1][=Branch1] | c1%10ccc2c(c1)OCO2.c18ccccc19.N15CCCC7C1.N17CCN6CC1.CC8=O.C59=O.C6%10 |
CHEMBL1370363 | CC(C)CN(C(=O)C1CC1)C1CCS(=O)(=O)C1 | [C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | C14CCS(=O)(=O)C1.CC(C)C3.N234.C25=O.C15CC1 |
CHEMBL4941056 | COCCn1ccc(N[C@H]2CC(C)(C)OC2(C)C)n1 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][Ring1][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][Branch1][C][C][C][=N][Ring1][#C] | C15CC(C)(C)OC1(C)C.n16ccc4n1.C3C6.CO3.N45 |
CHEMBL4941057 | CCN(CC)C(=O)c1ccc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C(C)(C)C)CC3)o1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][#C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring2][O][... | c17ccc2c(c1)C(c1cccc(F)c1)N5CC2.c1%10ccc%11o1.C5(=O)C(C)(C)C.N489.C4%10=O.CC8.C9C.C6%11.O67 |
CHEMBL4941058 | O=C(c1ccc[n+]([O-])c1)N1CCO[C@@H](CC(c2ccccc2)c2ccccc2)C1 | [O][=C][Branch1][N][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][N][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | c14ccc[n+]([O-])c1.N13CCOC5C1.c16ccccc1.c17ccccc1.C5C67.O=C34 |
CHEMBL4941059 | COc1ccc([C@@H](O)Cn2cnc(C(=O)Nc3ccc(F)cc3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][O][C][N][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | c15ccc9cc1.c16ccc(F)cc1.n18cnc7n1.C9(O)C8.C47=O.CO5.N46 |
CHEMBL4941060 | Cc1c(CN(C)c2nc3c(c(=O)[nH]2)Cc2ccccc2OC3)cnn1C | [C][C][=C][Branch2][Ring1][S][C][N][Branch1][C][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=C][C][=N][N][Ring2][Ring1][Branch2][C] | c15nc2c(c(=O)[nH]1)Cc1ccccc1OC2.Cc1c6cnn1C.N45C.C46 |
CHEMBL4941061 | CC1CC(C)CN(S(=O)(=O)NC2CN(C(=O)OC(C)(C)C)C2)C1 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring2][Ring1][=Branch1] | CC1CC(C)CN(S(=O)(=O)N6)C1.C16CN4C1.C5(C)(C)C.C34=O.O35 |
CHEMBL4941062 | Fc1cc(-c2ccc(Cn3ccnc3)cc2)c2ncccc2c1 | [F][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Fc1cc6c2ncccc2c1.c16ccc5cc1.n14ccnc1.C45 |
CHEMBL4941063 | O=C(Cc1cccs1)NCC1CCN(C(=O)Oc2ccccc2)CC1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | C19CCN5CC1.c16ccccc1.c18cccs1.O=C4C8.C35=O.N47.C79.O36 |
CHEMBL4941064 | COCCOCCNC1CC(C)(C)CC1C | [C][O][C][C][O][C][C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C] | C16CC(C)(C)CC1C.C2C3.C4C5.CO2.O34.N56 |
CHEMBL1370455 | CCOC(=O)CSc1nc(-c2cccs2)nc2c1c(=O)n(C)c(=O)n2C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16nc7nc2c1c(=O)n(C)c(=O)n2C.c17cccs1.C3(=O)C5.CC4.O34.S56 |
CHEMBL1370456 | Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 | [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Ring1][P][Ring1][N] | Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21 |
CHEMBL1365274 | CCCn1nnc(NC(=O)COc2ccccc2Cl)n1 | [C][C][C][N][N][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][P] | c15ccccc1Cl.n17nnc6n1.C3(=O)C4.CCC7.N36.O45 |
CHEMBL1365275 | CCc1ccc(OCC(O)CN2CCN(CCO)CC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][Branch1][C][O][C][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc4cc1.N15CCN6CC1.C3C(O)C5.C6CO.CC7.O34 |
CHEMBL1365276 | c1csc(-c2nc(-c3ccc(-c4ccon4)s3)no2)c1 | [C][=C][S][C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][S][Ring1][#Branch2][=N][O][Ring1][#C][=C][Ring2][Ring1][Ring2] | c15nc6no1.c16ccc7s1.c1csc5c1.c17ccon1 |
CHEMBL1365277 | Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1C(N)=O | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] | Cc1ccc(S4(=O)=O)cc16.N14CCN5CC1.c15ccccc1.C6(N)=O |
CHEMBL1365278 | C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C | [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Ring2][Ring1][P][C] | C15CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C.CC5CCC(=O)[O-] |
CHEMBL1365280 | Cc1ccc(CN(Cc2ccco2)C(S)=NCC(=O)NCc2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][S][=N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][N] | N45C(S)=NCC3=O.Cc1ccc8cc1.c19cccnc1.c17ccco1.C48.C57.N36.C69 |
CHEMBL4941089 | Cn1cncc1-c1ccc(C(=O)N2C[C@H]3CC=CC[C@H]3C2)cc1 | [C][N][C][=N][C][=C][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch2][C][=C][Ring1][P] | N14CC2CC=CCC2C1.c16ccc5cc1.Cn1cncc16.C45=O |
CHEMBL4941090 | O=C1NCC[C@@H]1CCn1cnc2c1CCCC2 | [O][=C][N][C][C][C@@H1][Ring1][Branch1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | n13cnc2c1CCCC2.O=C1NCCC14.C4C3 |
CHEMBL4941091 | CN=C(NC)NCc1ccccc1Cl | [C][N][=C][Branch1][Ring1][N][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc1Cl.CN=C(N2)NC.C23 |
CHEMBL4941092 | CN(C)CC1(CO)CCN(C(=O)C2CCCCCC2)CC1 | [C][N][Branch1][C][C][C][C][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P] | C167CCN3CC1.C15CCCCCC1.CN4C.C35=O.C46.C7O |
CHEMBL4941093 | Cc1ccc(-c2cc3c(N4CCN(Cc5ccccc5)CC4)nccn3n2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N][C] | c19cc2c7nccn2n1.Cc1ccc9cc1C.N17CCN6CC1.c18ccccc1.C68 |
CHEMBL4941094 | Cc1[nH]c2ccc(CNC(=O)CCn3ccc(=O)[nH]c3=O)cc2c1C | [C][C][NH1][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C] | Cc1[nH]c2ccc7cc2c1C.n16ccc(=O)[nH]c1=O.C4(=O)CC6.C57.N45 |
CHEMBL1162388 | N=C(N)NCCC[C@@H]1NC(=O)c2cccc3c(Nc4ccccc4)cc(nc23)-c2ccc(cc2)C/C=C/C[C@@H](C(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(N)=O)NC1=O | [N][=C][Branch1][C][N][N][C][C][C][C@@H1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][#Branch1][N][=C][Ring1][P][Ring1][=N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][/C][=C][/C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N... | C19NC(=O)c2cccc3c6cc(nc23)-c2ccc(cc2)CC=CCC8NC(=O)C%10NC(=O)C%11NC1=O.c17ccccc1.N=C(N)N5.C5CC9.C%10C(N)=O.C%11C(N)=O.C8(N)=O.N67 |
CHEMBL1097535 | Cc1cccc(N2C(=O)/C(=C/c3ccc(O)c(Cl)c3)S/C2=N\C(C)C)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=Branch1][C][=O][/C][=Branch1][S][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][S][/C][Ring1][#C][=N][\C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch2][C] | N15C(=O)C=4SC1=NC(C)C.C=4c1ccc(O)c(Cl)c1.Cc1cccc5c1C |
CHEMBL1367118 | CCn1c(=O)c2cc(C(=O)N(CC(C)C)CC(C)C)sc2c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][S][C][=Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | n17c(=O)c2cc6sc2c2ccccc21.C4C(C)C.C5C(C)C.C36=O.N345.CC7 |
CHEMBL1367119 | CC(=O)c1cc2c(cc1NC(=O)CN1CCCCC1C)OCO2 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][C][O][Ring2][Ring1][C] | c16cc2c(cc15)OCO2.N14CCCCC1C.C3(=O)C4.CC6=O.N35 |
CHEMBL4941109 | CCN1C[C@H](CN(C)C(=O)c2ccc3c(c2)CCO3)Oc2ccccc21 | [C][C][N][C][C@H1][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | N15CC8Oc2ccccc21.c17ccc2c(c1)CCO2.N46C.C47=O.CC5.C68 |
CHEMBL4941110 | Cc1ccc2c(=O)n(C[C@H](C)N3CCCC3)cnc2c1C | [C][C][=C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C@H1][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][C][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc2c(=O)n5cnc2c1C.N14CCCC1.C5C4C |
CHEMBL4941111 | COCCn1nc(C)c(NCc2cc(C)oc2C)c1C | [C][O][C][C][N][N][=C][Branch1][C][C][C][Branch1][=C][N][C][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][=C][Ring1][#C][C] | n16nc(C)c5c1C.c17cc(C)oc1C.C3C6.CO3.N45.C47 |
CHEMBL4941112 | Cc1nc2cc(Cc3ncnn3CC(F)(F)F)ccc2[nH]1 | [C][C][=N][C][=C][C][Branch2][Ring1][C][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][P][NH1][Ring2][Ring1][Ring2] | Cc1nc2cc6ccc2[nH]1.c15ncnn14.C4C(F)(F)F.C56 |
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