ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1364310 | COC(=O)CSc1nnc(-c2cccnc2)o1 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][O] | c15nnc6o1.c16cccnc1.C3(=O)C4.CO3.S45 |
CHEMBL1364311 | O=C(Nc1nnc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1)c1ccccc1 | [O][=C][Branch2][Ring2][=Branch2][N][C][=N][N][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][S][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nnc(S5(=O)=O)s1.N15CCN7CC1.c17ccc(F)cc1.c18ccccc1.O=C48.N46 |
CHEMBL4946892 | O=C(NCCCc1cnc2ncnn2c1)c1ccoc1 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][C][=N][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][C][C][=C][O][C][=Ring1][Branch1] | c16cnc2ncnn2c1.c15ccoc1.C4CC6.O=C35.N34 |
CHEMBL4946893 | O=S(=O)(c1ccccc1)N1CCC(OC2CCN(Cc3cccnc3)CC2)CC1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][Branch1][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2] | O=S7(=O)c1ccccc1.N17CCC4CC1.C15CCN6CC1.c18cccnc1.O45.C68 |
CHEMBL1364312 | COc1cccc(CN(C)CC(=O)Nc2ccccc2N2CCOCC2)c1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][O][C] | c14cccc%10c15.c18ccccc19.N19CCOCC1.C7C3=O.N67C.CO4.C6%10.N38.O5C |
CHEMBL1364313 | COc1ccc(/C=C(/C(=O)Nc2ccccc2C(=O)N2CCCC2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][/C][=C][Branch2][Ring1][=Branch2][/C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | C=8(C3=O)c1ccccc1.c15ccc(C=8)cc1.c16ccccc17.N14CCCC1.C47=O.CO5.N36 |
CHEMBL1364434 | O=C(CN1C(=O)NC2(CCCCCCC2)C1=O)N1CCOCC1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Branch2][C][Ring1][=N][=O][N][C][C][O][C][C][Ring1][=Branch1] | N14C(=O)NC2(CCCCCCC2)C1=O.N13CCOCC1.O=C3C4 |
CHEMBL4946947 | CCOc1cc(CNC2CC(F)(F)C2)ccc1OC | [C][C][O][C][=C][C][Branch1][#C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][O][C] | c14cc8ccc15.C17CC(F)(F)C1.CC3.O34.C68.N67.O5C |
CHEMBL4946948 | CC(=O)Nc1ccc2nc(NC(=O)C3CCCC3)sc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][S][C][Ring1][=N][=C][Ring1][P] | c17ccc2nc6sc2c1.C18CCCC1.CC4=O.C58=O.N47.N56 |
CHEMBL4946949 | Cc1cc(NC(=O)CNC2C(C)CCN(C(=O)OC(C)(C)C)C2C)n(C(C)(C)C)n1 | [C][C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=Ring2][Ring1][=N] | C19C(C)CCN5C1C.Cc1cc8n%10n1.C4(=O)C7.C6(C)(C)C.C%10(C)(C)C.C35=O.N48.N79.O36 |
CHEMBL4946950 | Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(C(=O)c3noc(C)c3CO)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][C][=N][NH1][C][=Ring1][Branch1][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][Ring1][S][C][=C][Ring2][Ring1][O] | Cc1ccc8cc1.C17CCCN4C1.c15noc(C)c16.c18cn[nH]c17.C45=O.C6O |
CHEMBL4946951 | CC(C)c1ccc(OC[C@H]2CN(C(=O)c3ccccc3)CCO2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c19ccc6cc1.C18CN4CCO1.c17ccccc1.CC9C.C47=O.O56.C58 |
CHEMBL1309974 | Cc1nnc(NC(=O)CSc2nnc(C)n2Cc2ccccc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] | c18nnc(C)n16.Cc1nnc5s1.c17ccccc1.C3(=O)C4.N35.S48.C67 |
CHEMBL1309975 | COc1ccc(N2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][N][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | c16nc2c(c(=O)[nH]c(=O)n2C)n18.c15ccc7cc1.N17CCN6CC1.c19cccc(C)c1.CO5.C89 |
CHEMBL1309976 | CN(C)c1cc[n+](CC(=O)c2ccc(OC(F)F)cc2)cc1 | [C][N][Branch1][C][C][C][=C][C][=N+1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c14cc[n+](CC5=O)cc1.c15ccc3cc1.O3C(F)F.CN4C |
CHEMBL1309977 | COc1ccc(C2C(C(=O)NCCN(C)C)c3ccccc3C(=O)N2C)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C][=C][Ring2][Ring1][#Branch2][O][C] | C19C(C4=O)c2ccccc2C(=O)N1C.c15ccc9cc16.C7C8.N8(C)C.CO5.N47.O6C |
CHEMBL4947019 | O=C(NCCc1cccnc1)c1ccncc1F | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c14ccncc1F.c15cccnc1.O=C24.C3C5.N23 |
CHEMBL4947020 | Cc1nnsc1C(=O)N1C[C@@H](CN2C[C@@H](C)O[C@@H](C)C2)[C@@H](CO)C1 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C@@H1][Branch1][Ring1][C][O][C][Ring1][S] | N14CC(C)OC(C)C1.N13CC6C7C1.Cc1nnsc15.C35=O.C46.C7O |
CHEMBL4947021 | CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)NCCN3CCCC3)cc21 | [C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][S][Ring2][Ring1][=Branch2] | CN1C(=O)C2CCCCN2c2ccc7cc21.N16CCCC1.C47=O.C5C6.N45 |
CHEMBL4947022 | Cc1nc2c(s1)[C@@H](NCCCNC(=O)c1occc1C)CCC2 | [C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C@@H1][Branch2][Ring1][C][N][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | Cc1nc2c(s1)C(N4)CCC2.c16occc1C.C4CC5.C36=O.N35 |
CHEMBL4947024 | Cc1ncsc1C(=O)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(N)(=O)=O)cc1.Cc1ncsc16.C4C3=O.C26=O.O24.N35 |
CHEMBL4947026 | Cc1noc([C@H](C)NS(=O)(=O)c2ccnn2C(C)C)n1 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccnn15.Cc1noc6n1.C36C.C5(C)C.N34 |
CHEMBL4947027 | COC[C@H](Cc1ccccc1)N(C)CC(=O)NC(C1CC1)C1CC1 | [C][O][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | c19ccccc1.C3C4C9.C5C2=O.N45C.C678.C17CC1.C18CC1.CO3.N26 |
CHEMBL4947028 | CC(C)(C)OC(=O)N1CCC(CN2CCCC[C@H]2C(N)=O)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][S] | N14CCC8CC1.N16CCCCC17.CC5(C)C.C34=O.C7(N)=O.O35.C68 |
CHEMBL4947029 | COc1ccc(C2CN(C(=O)c3ccc(C)cc3)CC2C(=O)NCc2ccccn2)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S] | c16ccc%12c7c1.C1%12CN4CC19.c1%10ccc(C)cc1.c1%11ccccn1.C4%10=O.C59=O.CO6.N58.C8%11.O7C |
CHEMBL4947030 | COC(=O)[C@H]1Cc2[nH]ncc2N(C(=O)COc2ccc(OC)cc2)C1 | [C][O][C][=Branch1][C][=O][C@H1][C][C][NH1][N][=C][C][=Ring1][Branch1][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1] | C18Cc2[nH]ncc2N4C1.c16ccc7cc1.C4(=O)C5.C38=O.CO3.O56.O7C |
CHEMBL1309978 | CCOC(=O)N1CCN(C(=S)NC(=O)c2ccnn2C)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][P] | N14CCN(C(=S)N5)CC1.c17ccnn1C.C34=O.C57=O.CC6.O36 |
CHEMBL1309979 | O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c17ccc(F)c(S5(=O)=O)c1.N15CCC2(CC1)OCCO2.c16ccc(F)c(F)c1.O=C47.N46 |
CHEMBL1305236 | CN1CCN(S(=O)(=O)c2ccc(N(C)Cc3cccs3)nc2)CC1 | [C][N][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccc6nc1.CN1CCN5CC1.c17cccs1.N46C.C47 |
CHEMBL4947076 | CN(C)[C@H]1CCCN(C(=O)CCc2cccs2)CC1 | [C][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S] | C14CCCN3CC1.C3(=O)CC5.c15cccs1.CN4C |
CHEMBL4947077 | CC(C)C(=O)N1CCc2c(c(-c3nncn3C(C)C)nn2C)C1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][=N][N][Ring1][=N][C][C][Ring2][Ring1][C] | N14CCc2c(c6nn2C)C1.c16nncn15.CC(C)C4=O.C5(C)C |
CHEMBL1305237 | Cc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ccccc4s3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring1][#C][C][=C][Ring2][Ring1][O] | c18nc2ccccc2s1.Cc1ccc7cc1.c16cccc8c1.N5C(=S)N6.C57=O |
CHEMBL1305240 | COc1ccc(N(CCC(=O)O)S(=O)(=O)c2ccc(C)cc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1ccc(C)cc1C.c13ccc6cc1.C4CC(=O)O.N456.CO3 |
CHEMBL1307261 | Cc1cccc(C)c1OC(=O)Cc1ccccc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc(C)c13.c14ccccc1.C2(=O)C4.O23 |
CHEMBL1307389 | Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCC(=O)N3CCC(C)CC3)cc12 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][S][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Ring2][Ring1][N][=Ring2][Ring1][C] | Cc1nn8c2sc7cc12.c18ccc(F)cc1.N15CCC(C)CC1.C6C5=O.C47=O.O46 |
CHEMBL1307390 | COc1ccc(-n2nc(C(=O)NCC(=O)Nc3ccccn3)c3ccccc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][N][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][=C] | n1%10nc9c2ccccc2c1=O.c16ccc%10cc1.c18ccccn1.C7C5=O.C49=O.CO6.N47.N58 |
CHEMBL1307391 | Nc1nc(Cn2nnc(-c3ccccc3F)n2)nc(N2CCOCC2)n1 | [N][C][=N][C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch2] | Nc1nc4nc6n1.c17ccccc1F.n15nnc7n1.N14CCOCC1.C56 |
CHEMBL1307392 | Cc1nc(NC(=O)CSc2nnc(N)s2)c(Cl)cc1Cl | [C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Cl] | Cc1nc5c(Cl)cc1Cl.c16nnc(N)s1.C3(=O)C4.N35.S46 |
CHEMBL1307393 | Cc1nc2c(sc(=S)n2Cc2ccco2)c(=O)n1CC(=O)Nc1cc(F)ccc1F | [C][C][=N][C][=C][Branch1][P][S][C][=Branch1][C][=S][N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | Cc1nc2c(sc(=S)n25)c(=O)n16.c14cc(F)ccc1F.c17ccco1.C6C3=O.C57.N34 |
CHEMBL4947265 | O=C(NCc1nccnc1-c1ccoc1)c1ccccn1 | [O][=C][Branch2][Ring1][C][N][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15nccnc16.c14ccccn1.c16ccoc1.O=C24.N23.C35 |
CHEMBL4947266 | C[C@@H](c1ncc(C(C)(C)C)o1)n1nc(-c2ccco2)oc1=O | [C][C@@H1][Branch2][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][C][Ring1][#Branch2][=O] | n13nc6oc1=O.c14ncc5o1.c16ccco1.C5(C)(C)C.CC34 |
CHEMBL1307394 | CCCOP(=O)(c1ccc(N(C)C)cc1)C(Nc1ccccc1)c1ccc(N(C)C)cc1 | [C][C][C][O][P][=Branch1][C][=O][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] | O2P(=O)(c1ccc4cc1)C37.c17ccc6cc1.c15ccccc1.CCC2.N4(C)C.N6(C)C.N35 |
CHEMBL1161449 | CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1 | [C][C][=Branch1][C][=O][O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][Branch1][C][N][C][Ring1][=Branch1][S][C][Ring1][=N] | C4C1=C(C(=O)O)N2C(=O)C(N)C2SC1.CC3=O.O34 |
CHEMBL1162939 | COC(=O)[C@@H](NC(=O)C[C@]12C[C@H](C)C[C@@H](O1)[C@@H]1O[C@@]3(C[C@@H]1O2)NC[C@@H](C)C[C@H]3C)c1ccccc1 | [C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][O][N][C][=Branch1][C][=O][C][C@][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][Ring2][O][Ring1][#Branch1][C@@H1][O][C@@][Branch1][Branch2][C][C@@H1][Ring1][Branch1][O][Ring1][=N][N][C][C@@H1][Branch1][C][C][C][C@H1][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C127CC(C)CC(O1)C1OC3(CC1O2)NCC(C)CC3C.c18ccccc1.C4(=O)C68.C5(=O)C7.CO4.N56 |
CHEMBL1172086 | C[C@@H]1[C@@H](n2cc(-c3ccc(F)cc3)nn2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 | [C][C@@H1][C@@H1][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring1][N][O][C@@H1][O][C@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][C@@][Ring1][=N][Ring1][#Branch1][O][O][Ring1][=N] | CC1C5OC2OC3(C)CCC4C(C)CCC1C24OO3.c16ccc(F)cc1.n15cc6nn1 |
CHEMBL1877003 | CC(C)(C)CNC(=O)C1(C)CCN1C(=O)C1(c2ccccc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2] | C16(C)CCN14.c18ccccc1.CC(C)(C)C5.C178CC1.C36=O.C47=O.N35 |
CHEMBL4947338 | CCn1nccc1[C@@H]1CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | C14CC(c2cccc(O)c2)=NN1c1ccc(S(N)(=O)=O)cc1.n13nccc14.CC3 |
CHEMBL4947339 | Cc1cc(C)c2c(CC(=O)N3C[C@@H](CN(C)CCO)[C@@H](CO)C3)coc2c1C | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][N][Branch1][C][C][C][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=N][=C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][#Branch2][C] | Cc1cc(C)c2c9coc2c1C.N14CC7C8C1.C9C4=O.N56C.C6CO.C57.C8O |
CHEMBL4947341 | CS(=O)(=O)N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][S] | C17CC2CC1N3C2.c18cccc(F)c1.CS6(=O)=O.C34=O.N67.N45.C58 |
CHEMBL4947342 | CC(C(=O)C(C#N)c1ccccn1)c1c(Cl)cccc1Cl | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | CC3C(=O)C2C#N.c13c(Cl)cccc1Cl.c12ccccn1 |
CHEMBL4947343 | CC(C)c1cc(C(=O)N2C[C@@H]3CC[C@H]2CN(C2CCOCC2)C3)n(C)n1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N][N][Branch1][C][C][N][=Ring2][Ring1][#Branch1] | N14CC2CCC1CN5C2.c17cc6n(C)n1.C15CCOCC1.CC7C.C46=O |
CHEMBL1877004 | O=C1CN(CC(=O)Nc2ccc(SC(F)F)cc2)CCN1 | [O][=C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Ring2] | O=C1CN4CCN1.c15ccc6cc1.C4C3=O.S6C(F)F.N35 |
CHEMBL1877005 | Cc1cc(C)c2[nH]c(C(=O)N3CCC(n4nccc4NC(=O)C4CC4)CC3)c(C)c2c1 | [C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][P][=C][Branch1][C][C][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=C] | Cc1cc(C)c2[nH]c8c(C)c2c1.N15CCC%10CC1.n1%10nccc17.C58=O.C69=O.C19CC1.N67 |
CHEMBL1310240 | Fc1cccc(/C=C2\CCCC3=C2N=C(S)NC3c2cccc(F)c2)c1 | [F][C][=C][C][=C][C][Branch2][Ring1][=C][/C][=C][\C][C][C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S][N][C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch2] | C1=4CCCC2=C1N=C(S)NC25.Fc1cccc(C=4)c1.c15cccc(F)c1 |
CHEMBL4947413 | O=C(NCc1ccncc1)Nc1cc(-c2ccccc2)on1 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O] | c17ccncc1.c16cc8on1.c18ccccc1.O=C34.N35.C57.N46 |
CHEMBL4947414 | O=C(COc1cccc(Br)c1)N1CCC[C@H](c2nc3ccccc3s2)C1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C] | c17nc2ccccc2s1.c16cccc(Br)c1.N14CCCC7C1.O=C4C5.O56 |
CHEMBL4947415 | O=C(NCc1nccs1)N1C2CCC1C(CO)C2 | [O][=C][Branch1][#Branch2][N][C][C][=N][C][=C][S][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][C][O][C][Ring1][Branch2] | N14C2CCC1C7C2.c16nccs1.O=C34.N35.C56.C7O |
CHEMBL1310242 | COc1cccc(C(=O)c2c(C)c(CCC#N)n3ccccc23)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][Branch1][C][C][C][#N][N][C][=C][C][=C][C][=Ring1][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16c(C)c7n2ccccc12.c14cccc5c1.C7CC#N.C56=O.CO4 |
CHEMBL1310243 | CCOC(=O)/C=C1\NC(=O)C(C)S1 | [C][C][O][C][=Branch1][C][=O][/C][=C][\N][C][=Branch1][C][=O][C][Branch1][C][C][S][Ring1][#Branch1] | C2(=O)C=C1NC(=O)C(C)S1.CC3.O23 |
CHEMBL1310256 | Cc1oc(-c2ccc(Cl)cc2)nc1CN1CCC(C(=O)NCC2CCCO2)CC1 | [C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][#C] | Cc1oc9nc18.c19ccc(Cl)cc1.N14CCC6CC1.C17CCCO1.C36=O.C48.N35.C57 |
CHEMBL4947478 | FC(F)(F)c1cnc(C[C@@H]2NCCc3ccccc32)c(Cl)c1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][N][=C][Branch1][S][C][C@@H1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][C] | C4C1NCCc2ccccc21.c15cnc4c(Cl)c1.FC5(F)F |
CHEMBL4947479 | NC1CC2CC(C(=O)NCCc3ccc4ncccc4c3)CC12 | [N][C][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring2] | c18ccc2ncccc2c1.NC1CC2CC7CC12.C57=O.C6C8.N56 |
CHEMBL4947480 | CN1c2cccnc2CN(C(=O)NC2CCCCC2)CC[C@H]1CO | [C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][O] | CN1c2cccnc2CN3CCC16.C15CCCCC1.C34=O.N45.C6O |
CHEMBL1310258 | COc1ccc2c(C)cc3nncn3c2c1 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring1][=C] | c14ccc2c(C)cc3nncn3c2c1.CO4 |
CHEMBL1305242 | C=CCNC(=O)CN1CCC(NC(=O)c2ccco2)CC1 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | N16CCC7CC1.c18ccco1.C3(=O)C6.C=CC5.C48=O.N35.N47 |
CHEMBL1305244 | COc1cccc(OC)c1C(=O)Nc1cccc2c1CCCC2 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c16cccc2c1CCCC2.c14cccc5c17.C37=O.CO4.O5C.N36 |
CHEMBL4947546 | CCc1nc(C)cn1C[C@H]1COCCO1 | [C][C][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][C][C@H1][C][O][C][C][O][Ring1][=Branch1] | c14nc(C)cn12.C13COCCO1.CC4.C23 |
CHEMBL4947547 | Cn1nccc1[C@@H]1CCCN1C(=O)Nc1cnn(-c2ccncc2)c1 | [C][N][N][=C][C][=C][Ring1][Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O] | Cn1nccc17.C17CCCN13.c15cnn6c1.c16ccncc1.C34=O.N45 |
CHEMBL1305245 | CCOC(=O)N1CCc2c(sc3ncn(C)c(=O)c23)C1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][C][S][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][O][=Ring1][Branch2][C][Ring1][#C] | N15CCc2c(sc3ncn(C)c(=O)c23)C1.C45=O.CC6.O46 |
CHEMBL1305246 | COc1ccccc1-n1cnc2sc(C)c(C)c2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Ring1][O][=O] | n14cnc2sc(C)c(C)c2c1=O.c13ccccc14.CO3 |
CHEMBL1305247 | O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(C(F)(F)F)cc(=O)oc2c1)OCc1ccccc1 | [O][=C][Branch2][Ring2][=C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][O][C][Ring1][O][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc2c%10cc(=O)oc2c1.C8(C9)C4=O.c19ccccc1.c1%11ccccc1.C%10(F)(F)F.O=C35.N58.O47.O36.C6%11 |
CHEMBL1305249 | Cc1ccnc(SCCn2c(N3CCCCC3)nc3c2c(=O)n(C)c(=O)n3C)n1 | [C][C][=C][C][=N][C][Branch2][Ring2][Branch1][S][C][C][N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=C][Ring1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=N][Ring2][Ring1][N] | n16c5nc2c1c(=O)n(C)c(=O)n2C.Cc1ccnc7n1.N15CCCCC1.C4C6.S47 |
CHEMBL4947633 | CN(C)CCN(C)c1ccc(Br)cc1NCc1ccnn1C | [C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][=C][C][=N][N][Ring1][Branch1][C] | c15ccc(Br)cc16.c17ccnn1C.CN2C.C2C3.N35C.N46.C47 |
CHEMBL4947634 | CCN1C[C@H](CN(C)C(=O)c2ccc(COC)cc2)Oc2ccccc21 | [C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | N15CC8Oc2ccccc21.c17ccc9cc1.N36C.C37=O.CC5.C68.C49.O4C |
CHEMBL1307268 | COc1ccc(C(=O)CCC(C)(C)[N+](=O)[O-])cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][S][O][C] | C4(=O)CCC(C)(C)[N+](=O)[O-].c12ccc4cc13.CO2.O3C |
CHEMBL1307269 | CC1=C(C(=O)NCc2ccccc2)C(c2ccccc2OCC(N)=O)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][N][Ring2][Ring1][N] | CC1=C(C3=O)C8NC(=O)N1.c18ccccc15.c17ccccc1.C4C(N)=O.N36.C67.O45 |
CHEMBL1307271 | O=c1oc2ccccc2c(O)c1Cc1cc(Cl)c2cccnc2c1O | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][O][O] | O=c1oc2ccccc2c(O)c13.c14cc(Cl)c2cccnc2c1O.C34 |
CHEMBL1307397 | CCOCc1nnc(NC(=O)CCc2ccccc2)s1 | [C][C][O][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][S] | c17nnc6s1.c18ccccc1.C3(=O)CC8.CC4.O45.C57.N36 |
CHEMBL1307398 | O=S(=O)(NC1CCCC1)c1ccccc1Cl | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | O=S2(=O)c1ccccc1Cl.C13CCCC1.N23 |
CHEMBL1307399 | O=C(NCCc1c[nH]c2ccccc12)/C(=C/c1ccco1)NC(=O)c1ccco1 | [O][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18c[nH]c2ccccc12.O=C3C=7N4.C=7c1ccco1.c16ccco1.C5C8.C46=O.N35 |
CHEMBL1307400 | O=C(O)c1ccc(Cl)cc1NC(=O)C1CCCO1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | c15ccc(Cl)cc13.C14CCCO1.O=C5O.C24=O.N23 |
CHEMBL1164051 | COc1ccc(Cc2ccc(OC)c(C3SC4C(=NOC4c4ccc(F)cc4)N3c3ccccc3)c2)cc1C1SC2C(=NOC2c2ccc(F)cc2)N1c1ccccc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][C][C][S][C][C][=Branch1][P][=N][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring2][C][S][C... | C1%12SC2C(=NOC2%13)N18.C1%14SC2C(=NOC26)N19.c15ccc%10cc1%14.c1%11ccc7c%12c1.c1%13ccc(F)cc1.c16ccc(F)cc1.c18ccccc1.c19ccccc1.CO5.C%10%11.O7C |
CHEMBL1160622 | CC(C)[C@H](NC(=O)C(=O)Nc1ccccn1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F... | c16c(F)c(F)cc(F)c1F.C8(CC(=O)O)C(=O)C5.CC(C)C7C4=O.c19ccccn1.C2(=O)C3=O.N27.N39.N48.O56 |
CHEMBL1160656 | CCOC(=O)[C@@H](NC(=O)[C@H]1C[C@@H](O)CN1C(=O)CCCC(=O)O)[C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)C(O)C1O | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][O][C][Ring1][=Branch2][O] | C17OC(C)C(O)C(O)C1O.C4(=O)CCCC(=O)O.C2(=O)C8C6C.C19CC(O)CN14.C39=O.CC5.O25.N38.O67 |
CHEMBL1310418 | CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C(C)C)c1ccc(C)cc12 | [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][Ring2][S][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][#C] | N3C1=NN(C(C)=O)C2(S1)C(=O)N(C(C)C)c1ccc(C)cc12.CC3=O |
CHEMBL4947813 | O=C(c1cccnc1)N(C[C@H]1CCOC1)C1CC1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cccnc1.C16CCOC1.O=C25.N234.C14CC1.C36 |
CHEMBL4947814 | CCN1CCC2(CCN(C(=O)CC3(c4ccccc4)CC(=O)N(Cc4cccs4)C3=O)C2)C1 | [C][C][N][C][C][C][Branch2][Ring2][S][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][O][C][Ring2][Ring1][#C] | N16CCC2(CCN5C2)C1.C19%10CC(=O)N7C1=O.c1%10ccccc1.c18cccs1.C5(=O)C9.CC6.C78 |
CHEMBL4947815 | COC(=O)c1ccccc1NC(=O)[C@H]1C[C@H]2CCCN2[C@@]12C(=O)Nc1ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][C][C][C][N][Ring1][Branch1][C@@][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C16CC2CCCN2C12C(=O)Nc1ccccc12.c17ccccc15.C37=O.C46=O.CO3.N45 |
CHEMBL4947816 | CCn1nc(-c2csc(C)n2)nc1-c1ccc2[nH]c(C)nc2c1 | [C][C][N][N][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][NH1][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2[nH]c(C)nc2c1.n13nc4nc15.c14csc(C)n1.CC3 |
CHEMBL4947817 | O=C(NC1CCCCC1)[C@H]1CC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][Ring2][Ring1][Branch1] | c17cc8cc9c1.C15CC(=O)N6C1.C14CCCCC1.C8(F)(F)F.C9(F)(F)F.O=C35.N34.C67 |
CHEMBL4947818 | Cc1cc2c(N3CCN(c4ccc(C5CC5)nn4)CC3)nccn2n1 | [C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=N][Ring1][=Branch2][C][C][Ring1][#C][=N][C][=C][N][Ring2][Ring1][Branch1][N][=Ring2][Ring1][Branch2] | Cc1cc2c6nccn2n1.N16CCN7CC1.c17ccc8nn1.C18CC1 |
CHEMBL4947820 | Cc1ccnc(NS(=O)(=O)N2CCCCC2)c1 | [C][C][=C][C][=N][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][S] | N3S(=O)(=O)N1CCCCC1.Cc1ccnc3c1 |
CHEMBL4947821 | Cc1cccc(O[C@H](C(=O)N(C)Cc2nnc(C)o2)C(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][O][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.C4(C3=O)C(C)C.c17nnc(C)o1.N36C.O45.C67 |
CHEMBL1310420 | COCC(C)NCc1ccccc1C | [C][O][C][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc1C.C2C3C.CO2.N34.C45 |
CHEMBL1310425 | Cc1cc(C)n2c(Nc3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch1][N][=Ring2][Ring1][O] | Cc1cc(C)n2c5c7nc2n1.c16ccc2c(c1)OCCO2.c17ccccc1.N56 |
CHEMBL1310426 | CN(C(=O)CCc1nnc(CCCCc2ccccc2)o1)C1CCOCC1 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][=N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#C][C][C][C][O][C][C][Ring1][=Branch1] | c15nnc6o1.c17ccccc1.C14CCOCC1.C3(=O)CC5.C6CCC7.CN34 |
CHEMBL1305251 | CCc1ccc(OCc2nnc(SCCN3CCOCC3)n2C)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=N][N][=C][Branch1][N][S][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][=C][C][C][=C][Ring2][Ring1][#Branch1] | c19ccc5cc1.c18nnc%10n1C.N16CCOCC1.C7C6.CC9.O45.C48.S7%10 |
CHEMBL4947884 | c1ccc(-n2nnnc2C2(N3CCOCC3)CCCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c1ccc5cc1.n15nnnc16.C146CCCC1.N14CCOCC1 |
CHEMBL4947885 | COC[C@H]1CCCN1C(=O)c1nc(C)n2c1CCCC2 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][C][=Ring1][=Branch1][C][C][C][C][Ring1][=Branch1] | c15nc(C)n2c1CCCC2.C16CCCN13.C35=O.CO4.C46 |
CHEMBL4947886 | O=C([C@@H]1COc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2O1)N1CCOCC1 | [O][=C][Branch2][Ring2][N][C@@H1][C][O][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | C18COc2cc(S7(=O)=O)ccc2O1.c19ccc2c(c1)OCO2.N15CCOCC1.O=C58.N67.C69 |
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