ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 315 |
|---|---|---|---|
CHEMBL4938524 | CCN(CC)S(=O)(=O)c1ccc2[nH]c3nc(N)nnc3c2c1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=N][C][Branch1][C][N][=N][N][=C][Ring1][#Branch1][C][Ring1][#Branch2][=C][Ring1][=C] | S6(=O)(=O)c1ccc2[nH]c3nc(N)nnc3c2c1.N456.CC4.C5C |
CHEMBL4938525 | Cc1ncccc1CCNC(=O)N[C@H]1C[C@H](c2ccccc2F)C1 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][O] | Cc1ncccc17.c18ccccc1F.C16CC8C1.C7C5.C34=O.N35.N46 |
CHEMBL4938526 | CC(C)C1CCCCC1NCCN1CCOCC1 | [C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | C15CCCCC14.N13CCOCC1.CC5C.C2C3.N24 |
CHEMBL1307704 | S=C(Nc1ccc(Oc2ccccc2)cc1)N1CCOCC1 | [S][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][N][C][C][O][C][C][Ring1][=Branch1] | S=C(N5)N1CCOCC1.c15ccc3cc1.c14ccccc1.O34 |
CHEMBL1307705 | CN1CCC(N(C)C(S)=Nc2ccc(SC(F)F)cc2)CC1 | [C][N][C][C][C][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Branch1] | N3(C)C(S)=Nc1ccc4cc1.CN1CCC3CC1.S4C(F)F |
CHEMBL1307833 | CC(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3nc4c(c(C(=O)O)c3c2)CCCCC4)CC1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=Branch1][#C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N][C][C][C][C][C][Ring1][=N][C][C][Ring2][Ring1][O] | S7(=O)(=O)c1ccc2nc3c(c9c2c1)CCCCC3.C18CCN7CC1.CC(C)CC6.C58=O.C9(=O)O.N56 |
CHEMBL4938570 | Cc1cc(C(=O)n2nccc2N)c(C)n1C1CC1 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][N][=C][Branch1][C][C][N][Ring1][=C][C][C][C][Ring1][Ring1] | Cc1cc3c(C)n14.C3(=O)n1nccc1N.C14CC1 |
CHEMBL4938571 | CCn1nc(-c2ccc(OC)cc2F)cc1C(=O)N1CCC2(CC1)OCCO2 | [C][C][N][N][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F][C][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | N13CCC2(CC1)OCCO2.c17ccc4cc1F.n16nc7cc15.C35=O.CC6.O4C |
CHEMBL4938572 | COCc1ccc(C(=O)N2CCC[C@@H]2CC(=O)c2ccccc2)cc1 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c18ccc5cc1.N13CCCC17.c16ccccc1.C7C6=O.C35=O.CO4.C48 |
CHEMBL4938573 | Cc1nn(CC(=O)N(Cc2ccccn2)Cc2ccco2)c(C)c1C | [C][C][=N][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1][C] | Cc1nn6c(C)c1C.c17ccccn1.c18ccco1.C6C3=O.N345.C47.C58 |
CHEMBL1307834 | CCC(C)OC(=O)C(C)Oc1ccc(-c2ccccc2)cc1 | [C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c16ccc7cc1.c17ccccc1.C3(=O)C5C.CCC4C.O34.O56 |
CHEMBL1178931 | C[n+]1cccc(C(=O)NCCOC(=O)C2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1 | [C][N+1][=C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#C][S][C][Ring2][Ring1][C][Branch1][C][C][C][=C][Ring2][Ring2][C] | C1%11N2C(=O)C%10C2SC1(C)C.C[n+]1cccc%12c1.c1%13ccccc1.C7(=O)C%13.C6%12=O.C9C8.C5%11=O.N69.O58.N7%10 |
CHEMBL1215063 | CC(=O)NC1CCC(N(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)c2nc(C#N)ncc2Br)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring2][=N][N][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=C][C][=N][C][Branch1][Ring1][C][#N][=N][C][=C][Ring1][Branch2][Br][C][C][Ring2][Ring1][P] | C16CCC(N(NC7=O)c2nc(C#N)ncc2Br)CC1.c17ccc8cc1.N15CCN(C)CC1.CC4=O.N46.C58 |
CHEMBL1184284 | Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(C(=O)Nc4cnsn4)cc3c2OCCC2CCCCN2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][#C][C][=C][Branch1][C][O][N][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=N][S][N][=Ring1][Branch1][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring2][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][=C][Ring2][Ring2][Ring2] | c1%11c(O)nc2cc(Cl)c9cc2c17.Cc1cc%11cc(C)c1.C1%10CCCCN1.c18cnsn1.C59=O.C6C%10.N58.O67 |
CHEMBL3353860 | C/C(=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(=O)O | [C][/C][=Branch2][Branch1][Ring1][=C][/C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@@H1][Ring1][=C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][O] | C16CCC2(C)C3=CCC4C(C)(C)C(O)CCC4(C)C3CCC12C.C=5CCC6C.CC=5C(=O)O |
CHEMBL1309182 | Cc1ccc2cc(C)c(N3CCN(c4ccc(F)cc4)CC3)nc2c1 | [C][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | Cc1ccc2cc(C)c5nc2c1.N15CCN6CC1.c16ccc(F)cc1 |
CHEMBL4938633 | CCCCc1ccc(N(C)C(=O)CCN)cc1 | [C][C][C][C][C][=C][C][=C][Branch1][N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][Ring1][=N] | c14ccc3cc1.C2(=O)CCN.CCCC4.N23C |
CHEMBL4938634 | CN(C)[C@H]1CCN(C(=O)c2ccc(Cl)cc2O)C[C@H]1CCC(=O)O | [C][N][Branch1][C][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C@H1][Ring1][S][C][C][C][=Branch1][C][=O][O] | C14CCN3CC16.c15ccc(Cl)cc1O.C6CC(=O)O.CN4C.C35=O |
CHEMBL4938635 | O=C1[C@@H]2C[C@@H](CN2C(=O)c2cnccn2)Oc2ccccc2N1CC1CC1 | [O][=C][C@@H1][C][C@@H1][Branch1][P][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][C][C][C][C][Ring1][Ring1] | O=C1C2CC(CN23)Oc2ccccc2N1C5.c14cnccn1.C34=O.C15CC1 |
CHEMBL4938636 | CC(C)CCNC(=O)c1ccc(-c2nc3cccnc3n2C2CCCCC2)cc1 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c18nc2cccnc2n17.c16ccc8cc1.C17CCCCC1.CC(C)CC5.C46=O.N45 |
CHEMBL4938637 | CCCN(CC)c1ccc(C(=O)O[C@H]2C(=O)OCC2(C)C)cc1 | [C][C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C@H1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring1][P] | C14C(=O)OCC1(C)C.c17ccc8cc1.CCC5.N567.C38=O.C6C.O34 |
CHEMBL4938639 | Cc1cnc(C)c(N2C[C@@H]3OC(=O)N(Cc4ccccn4)[C@@H]3C2)n1 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][C@@H1][O][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][Ring1][=N][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N15CC2OC(=O)N6C2C1.Cc1cnc(C)c5n1.c17ccccn1.C67 |
CHEMBL4938640 | N#Cc1c2n(c(=O)n(Cc3ccccc3)c1=O)CCC2 | [N][#C][C][=C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][C][C][C][Ring1][P] | N#Cc1c2n(c(=O)n4c1=O)CCC2.c15ccccc1.C45 |
CHEMBL4938641 | COc1ccccc1CNC(=O)Cn1ccc2ncccc2c1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16ccc2ncccc2c1=O.c14ccccc17.C3(=O)C6.CO4.C57.N35 |
CHEMBL1309183 | COc1ccc(N=C(S)NC(NC(=O)c2cccc(Cl)c2)C(Cl)(Cl)Cl)c([N+](=O)[O-])c1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][=C][Branch1][C][S][N][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][N] | c14ccc(N=C(S)N5)c([N+](=O)[O-])c1.c17cccc(Cl)c1.C56C(Cl)(Cl)Cl.C37=O.CO4.N36 |
CHEMBL1309184 | COC(=O)c1ccc(-c2ccc(F)cc2)nc1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C] | c14ccc5nc1C.c15ccc(F)cc1.C34=O.CO3 |
CHEMBL1309185 | CC1(c2ccccc2)N=C(S)N2C1N=C(S)N2c1ccccc1 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S][N][C][Ring1][N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC13N=C(S)N2C1N=C(S)N2c1ccccc1.c13ccccc1 |
CHEMBL1309186 | COc1ccc(N2CCN(C(S)=Nc3cccc(OC)c3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][Branch1][C][S][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N16CCN(C(S)=Nc2cccc5c2)CC1.c14ccc6cc1.CO4.O5C |
CHEMBL4938694 | CCc1cc2c(Nc3ccc4c(c3)OCO4)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][N][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c17cc2c5ncnc2s1.c16ccc2c(c1)OCO2.CC7.N56 |
CHEMBL4938695 | CCC(=O)Nc1cc(NC(=O)N(C)Cc2cnc(NC)nc2)ccc1OC | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][Ring1][N][C][N][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c19cc%10ccc16.c1%11cnc8nc1.CCC3=O.C45=O.N57C.N39.N4%10.C7%11.N8C.O6C |
CHEMBL4938696 | O=C(Cc1cccc(F)c1)N1CCCC12CCC2 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2] | N13CCCC12CCC2.c14cccc(F)c1.O=C3C4 |
CHEMBL4938697 | COc1cccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2ccc(N(C)C)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Branch2] | N16C(=O)C2CCCN2C17.c14cccc6c1.c17ccc5cc1.N5(C)C.CO4 |
CHEMBL4938698 | CN(C)c1ccc([C@H](CNC(=O)c2cccs2)N2CCOCC2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.N14CCOCC1.c17cccs1.C48C5.CN6C.C37=O.N35 |
CHEMBL4938699 | O=C(NCCN1CCOCC1)c1cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2n1Cc1ccc(F)cc1 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c19cc2cc8ccc2n1%10.S7(=O)(=O)c1ccc(F)cc1.c1%11ccc(F)cc1.N16CCOCC1.O=C49.C5C6.N45.N78.C%10%11 |
CHEMBL1309188 | COc1cc(OC)cc(C(=O)NC(=S)Nc2cc3oc4ccccc4c3cc2OC)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=C][Ring1][=N][O][C][=C][Ring2][Ring1][=N] | c19cc2oc3ccccc3c2cc18.c16cc7cc%10c1.N5C(=S)N9.C5%10=O.CO6.O7C.O8C |
CHEMBL1305686 | CCOc1ccc(C2=Nn3c(nnc3-c3ccccn3)SC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c15ccc(C2=Nn3c6nnc3SC2)cc1.c16ccccn1.CC4.O45 |
CHEMBL4938773 | CCN1CC2(CCN(C(=O)Cc3cccnc3)CC2)CC1=O | [C][C][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Ring1][=O] | N15CC2(CCN4CC2)CC1=O.c16cccnc1.C4(=O)C6.CC5 |
CHEMBL1305689 | CCOC(=O)C(C)Sc1nc(=O)n2cccc(C)c2n1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N] | c16nc(=O)n2cccc(C)c2n1.C3(=O)C5C.CC4.O34.S56 |
CHEMBL1305692 | COc1ccc(NC2CCCN(C(=O)CSc3ccccn3)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][O][C] | c15ccc8cc16.C19CCCN4C1.c1%10ccccn1.C4(=O)C7.CO5.N89.S7%10.O6C |
CHEMBL4938850 | CCOc1ccc(C(=O)N[C@@H](C)c2c(C)n[nH]c2C)o1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][O][Ring1][P] | c18c(C)n[nH]c1C.c15ccc7o1.C37=O.C68C.CC4.O45.N36 |
CHEMBL4938851 | Cc1cc(C(=O)Nc2ccc(Oc3ccc(F)cc3F)nc2)ncn1 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][=C][Ring1][#C][=N][C][=N][Ring2][Ring1][Branch2] | c16ccc(F)cc1F.Cc1cc8ncn1.c17ccc5nc1.C48=O.N47.O56 |
CHEMBL1305693 | O=C(CNC(=S)NC(=O)c1ccc(F)cc1)c1ccccc1 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c14ccccc1.N3C(=S)N2.O=C4C3.C25=O |
CHEMBL1307713 | Cc1ccc(NC(=O)COC(=O)c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1ccc8cc1S7(=O)=O.c19ccc2c(c1)OCO2.N17CCCCC1.C5(=O)C6.C49=O.N58.O46 |
CHEMBL4938917 | Cc1ccc(C(=O)N[C@H]2NN=C(c3sc(C)nc3C)O2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][N][N][=C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C15NN=C(c2sc(C)nc2C)O1.Cc1ccc6cc1.C46=O.N45 |
CHEMBL1307841 | COc1ccc(OC)c(NC(=O)c2sc3nc(C)cc(C)c3c2N)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][=C][Ring2][Ring1][#Branch1] | c18sc2nc(C)cc(C)c2c1N.c15ccc6c7c1.C48=O.CO5.O6C.N47 |
CHEMBL4939002 | Cc1ncc2c(n1)CCC[C@@H]2Nc1ccc(Br)cn1 | [C][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | Cc1ncc2c(n1)CCCC2N3.c13ccc(Br)cn1 |
CHEMBL4939004 | COCc1nc(C2(CC3CC3)CCN(S(=O)(=O)C(C)C)CC2)no1 | [C][O][C][C][=N][C][Branch2][Ring1][#C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][S][=N][O][Ring2][Ring1][Branch1] | C179CCN5CC1.c16nc9no1.S5(=O)(=O)C(C)C.C18CC1.CO4.C46.C78 |
CHEMBL4939005 | CN(C)C(=O)OCCN(c1ccc(Br)cc1Cl)S(C)(=O)=O | [C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c17ccc(Br)cc1Cl.S6(C)(=O)=O.CN3C.C23=O.C4C5.N567.O24 |
CHEMBL1307845 | CCN1CCN(c2nc3ccccc3nc2C(C#N)C(=O)OCc2ccccc2)CC1 | [C][C][N][C][C][N][Branch2][Ring2][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=N] | c17nc2ccccc2nc18.N16CCN7CC1.C8(C#N)C4=O.c19ccccc1.CC6.O45.C59 |
CHEMBL1307846 | Cc1ccccc1N1C(=O)CC(N(O)c2ccccc2)C1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=N][N][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O] | N13C(=O)CC(N(O)c2ccccc2)C1=O.Cc1ccccc13 |
CHEMBL1180103 | CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOC(=O)N(Cc1cccc[n+]1C)C(C)=O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=N+1][Ring1][=Branch1][C][C][Branch1][C][C][=O] | CCCCCCCCCCCCCCCCC3.c15cccc[n+]1C.C27=O.C%10C%11.C%12C%13.C68=O.N894.C9(C)=O.N73.O2%10.O%11%12.O6%13.C45 |
CHEMBL1182270 | C[N+](C)(C)[C@@H](Cc1ccc(O)cc1)C(=O)OCCCCCCCCOc1ccc(OCc2ccccc2)cc1 | [C][N+1][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | C4CCCCCCC5.c1%10ccc(O)cc1.c17ccc8cc1.C9(C%10)C3=O.c1%11ccccc1.C[N+]9(C)C.O34.O57.O68.C6%11 |
CHEMBL3554979 | O=C(C1=CCCC1)N1CCC[C@]2(C[C@@H](OCc3ccccn3)CO2)C1 | [O][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][N][C][C][C][C@][Branch2][Ring1][Ring1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][O][Ring1][=N][C][Ring2][Ring1][C] | N14CCCC2(CC6CO2)C1.O=C4C1=CCCC1.c17ccccn1.O56.C57 |
CHEMBL3554980 | O=C(C1=CCCC1)N1CC[C@]2(C[C@H](OCc3cccnc3)CO2)C1 | [O][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][N][C][C][C@][Branch2][Ring1][Ring1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][=N][C][Ring1][P] | N14CCC2(CC6CO2)C1.O=C4C1=CCCC1.c17cccnc1.O56.C57 |
CHEMBL1177938 | C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2ccc(C(F)(F)F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O | [C][N+1][Branch1][C][C][Branch2][Ring2][N][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring1][=C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#... | N17C(=O)c2ccc9cc2C1=O.N18C(=O)c2ccccc2C1=O.C3CCCCC4.C[N+]36C.[N+]45(C)C.C5CC7.C9(F)(F)F.C6CC8 |
CHEMBL4939048 | CO[C@@H](CS(=O)(=O)Nc1ncc2[nH]ccc2c1Br)C(C)C | [C][O][C@@H1][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][Br][C][Branch1][C][C][C] | c15ncc2[nH]ccc2c1Br.C3(CS4(=O)=O)C(C)C.CO3.N45 |
CHEMBL4939049 | Cc1nc(N2CC(C)(C#N)C2)c2cnn(-c3cccc(F)c3)c2n1 | [C][C][=N][C][Branch1][=C][N][C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][Ring1][#Branch1][=C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring2][Ring1][#Branch1] | Cc1nc4c2cnn5c2n1.N14CC(C)(C#N)C1.c15cccc(F)c1 |
CHEMBL4939050 | COC(=O)CS(=O)(=O)N1CC(S(=O)(=O)CC(C)C)C1 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][O] | N13CC(S(=O)(=O)CC(C)C)C1.C2(=O)CS3(=O)=O.CO2 |
CHEMBL1309303 | Cc1ccc(C(=O)SC2=NCCS2)cc1 | [C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][S][C][=N][C][C][S][Ring1][Branch1][C][=C][Ring1][=C] | C3(=O)SC1=NCCS1.Cc1ccc3cc1 |
CHEMBL1309304 | COc1ccc(/C=C/C(=O)NCc2cn(C)nc2C)cc1COc1ccc(Br)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][/C][=C][/C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(C=8)cc1%10.c19cn(C)nc1C.c16ccc(Br)cc1.C=8C3=O.CO5.N37.C79.C4%10.O46 |
CHEMBL1309305 | O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)N2CCCCC2)CC1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | C15CCN(S(=O)(=O)N2CCCCC2)CC1.c16ccc(F)cc1.O=C35.N34.C46 |
CHEMBL1309306 | CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | n16c(=O)sc2ccccc21.c19nnc7n18.c18ccc4cc1.CC5.S59.C67.O4C |
CHEMBL4939118 | CCc1noc(C)c1Cn1nc(CO)c(=O)cc1C | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][N][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch2][C] | n12nc4c(=O)cc1C.c13noc(C)c15.CC3.C25.C4O |
CHEMBL4939119 | N#CCCN(CCC#N)Cc1cc(F)cc(Br)c1 | [N][#C][C][C][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15cc(F)cc(Br)c1.N#CCC2.C3CC#N.N234.C45 |
CHEMBL4939120 | O=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)CCC2 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | n15nnc2ccccc21.c14ccc2c(c1)CCC2.O=C3C5.N34 |
CHEMBL1309307 | CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2)cc1 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | S4(=O)(=O)c1ccc5cc1.C16CCCCC1.C17CCCCC1.CN46.C37=O.N35 |
CHEMBL1309420 | Cn1c(-c2ccccc2)cnc1SCC(=O)N1CCCc2ccccc21 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][=C][Ring1][O][S][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCc2ccccc21.Cn1c6cnc15.c16ccccc1.C4C3=O.S45 |
CHEMBL1309421 | Cc1noc(C)c1S(=O)(=O)N(CC(=O)N1CCn2c1nc1ccccc12)c1ccc(C(C)C)cc1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | N13CCn2c1nc1ccccc12.Cc1noc(C)c1S5(=O)=O.c16ccc7cc1.C4C3=O.N456.C7(C)C |
CHEMBL4939164 | C[C@H](NC(=O)c1cc(COC(C)(C)C)on1)C1CC1 | [C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][O][N][=Ring1][O][C][C][C][Ring1][Ring1] | c16cc7on1.C4(C)(C)C.CC58.C26=O.C18CC1.N25.C37.O34 |
CHEMBL4939165 | COc1ccc2c(c1)CN(C(=O)COc1ccccc1)CC[C@H]1COC(=O)N21 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][C][O][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c15ccc2c(c1)CN3CCC1COC(=O)N21.c16ccccc1.C3(=O)C4.CO5.O46 |
CHEMBL4939166 | O=C1C[C@]2(C(=O)N(CC(=O)N3CCCC3)c3ccccc32)c2cnn(-c3ccccc3)c2N1 | [O][=C][C][C@][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Ring2][Ring1][S] | O=C1CC2(C(=O)N(CC4=O)c3ccccc32)c2cnn5c2N1.c15ccccc1.N14CCCC1 |
CHEMBL4939167 | CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C)CC3)snc2c1=O | [C][C][C][C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][N][=C][Ring1][=C][C][Ring2][Ring1][Ring1][=O] | n16c(=O)[nH]c2c5snc2c1=O.N14CCC(C)CC1.CCCC6.C45=O |
CHEMBL1305696 | Cc1cc(S(=O)(=O)Nc2cccc(Cl)c2)c(C)s1 | [C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][P] | Cc1cc(S3(=O)=O)c(C)s1.c14cccc(Cl)c1.N34 |
CHEMBL1305697 | COC(=O)C1=C(C)N(C)C(=O)NC1c1ccsc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][C][=C][S][C][=Ring1][Branch1] | C2(=O)C1=C(C)N(C)C(=O)NC13.c13ccsc1.CO2 |
CHEMBL1305698 | CC12CCC(C(=O)Nc3nc4ccccc4s3)(OC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][Branch1][#Branch1][O][C][Ring2][Ring1][C][=O][C][Ring2][Ring1][Ring2][Branch1][C][C][C] | CC12CCC7(OC1=O)C2(C)C.c16nc2ccccc2s1.C57=O.N56 |
CHEMBL1305699 | Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccc2c(c1)cc(C)n2C | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][C][C][N][Ring1][#Branch1][C] | c16ccc2c(c1)cc(C)n2C.Cc1onc7c15.c17ccccc1Cl.C35=O.N34.C46 |
CHEMBL1305700 | Cc1ccc(OCC(=O)NCCO)cc1C | [C][C][=C][C][=C][Branch1][O][O][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C][C] | Cc1ccc4cc1C.C3C2=O.C5CO.O34.N25 |
CHEMBL4939227 | CCN(C(=O)c1ccnc(C(=O)O)c1)[C@@H](C)Cc1ccsc1 | [C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1] | c16ccnc5c1.c17ccsc1.C4(C)C7.N234.C26=O.C5(=O)O.CC3 |
CHEMBL1305701 | COCc1nc2ccccc2n1Cc1ccccc1Br | [C][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c15nc2ccccc2n14.c16ccccc1Br.CO3.C35.C46 |
CHEMBL1307721 | Cc1ccn2c(c1)nc(=O)c1cc(S(=O)(=O)N3CCOCC3)ccc12 | [C][C][C][=C][N][C][Branch1][Ring2][C][=Ring1][=Branch1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Branch1] | Cc1ccn2c(c1)nc(=O)c1cc(S4(=O)=O)ccc12.N14CCOCC1 |
CHEMBL1307849 | O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NNC(=S)Nc1ccccc1 | [O][=C][Branch2][Ring1][#C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(C3)NNC(=S)N4.c16nnc7n15.c15ccc(Cl)cc1.c17ccccc1.c14ccccc1.S36 |
CHEMBL4939644 | CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccncn2)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch2][O][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Ring1][=N] | N14CCCC7C1.c16ccncn1.CC5(C)C.C34=O.O35.O67 |
CHEMBL4939645 | CC1Cc2nn(-c3ccccc3)c(-c3ccc(N(C)C)cc3)c2C(=O)C1C | [C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][C] | CC1Cc2nn5c6c2C(=O)C1C.c16ccc4cc1.c15ccccc1.N4(C)C |
CHEMBL4939646 | CC[C@H](C)n1nc(C)c2[nH]c(-c3cnn(-c4ccccc4)c3)nc21 | [C][C][C@H1][Branch1][C][C][N][N][=C][Branch1][C][C][C][NH1][C][Branch2][Ring1][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][=N][C][=Ring1][S][Ring2][Ring1][Ring2] | n15nc(C)c2[nH]c7nc21.c17cnn6c1.c16ccccc1.CCC5C |
CHEMBL4939647 | Cc1cc(NC(=O)CN(C)C2CCCCCC2)on1 | [C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][C][C][C][C][C][Ring1][#Branch1][O][N][=Ring2][Ring1][C] | C16CCCCCC1.Cc1cc5on1.C3(=O)C4.N46C.N35 |
CHEMBL4939648 | C[C@H]1CN(CC(=O)NCCn2cccn2)Cc2ccccc2O1 | [C][C@H1][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | CC1CN4Cc2ccccc2O1.n16cccn1.C4C3=O.C5C6.N35 |
CHEMBL1307850 | CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(Cc2ccccc2)CCS3)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][Ring1][=C][C][C][Ring2][Ring1][#Branch2] | c1%10ccc2c(c1)N8CCS2.N15CCC9CC1.c1%11ccccc1.C45=O.C6%10=O.CC7.O47.N69.C8%11 |
CHEMBL1307851 | CCOC(=O)C1CCCN(Cc2nc(CC3CC3)no2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][=N][O][Ring1][=Branch2][C][Ring1][S] | C17CCCN6C1.c18nc9no1.C47=O.C1%10CC1.CC5.O45.C68.C9%10 |
CHEMBL1307852 | O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NC(=S)NC2CC2)c1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][N][N][C][=Branch1][C][=S][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | O=S3(=O)c1ccc5c6c1.c14ccc(Cl)cc1.N15CCOCC1.N6C(=S)N7.C17CC1.N34 |
CHEMBL1307853 | Cc1cccc(NC(=O)c2ccc3nccnc3c2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][C] | c16ccc2nccnc2c1.Cc1cccc5c1C.C46=O.N45 |
CHEMBL4939702 | C[C@@H]1CC(=O)N[C@H](C(=O)NCCn2cnnc2C2CC2)C1 | [C][C@@H1][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2] | CC1CC(=O)NC5C1.n16cnnc17.C35=O.C4C6.C17CC1.N34 |
CHEMBL4939703 | Nc1ncccc1CNS(=O)(=O)c1cccc(C(=O)N2CCC2)c1 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][N] | S5(=O)(=O)c1cccc6c1.Nc1ncccc17.N13CCC1.C36=O.C47.N45 |
CHEMBL4939704 | CC(C)CNC(=O)[C@@]1(OCc2cccc(Cl)c2)CC(OCc2ccc(C(F)(F)F)cc2)[C@@H]2OC(C)(C)O[C@@H]2C1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C@@H1][O][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring1][#Bra... | C15%10CC8C2OC(C)(C)OC2C1.c1%11cccc(Cl)c1.c1%12ccc4cc1.CC(C)C9.C4(F)(F)F.C3%10=O.N39.O56.C6%11.O78.C7%12 |
CHEMBL1307855 | C[C@H](NC(=O)c1[nH]cnc1C(=O)NCc1ccccc1)C(=O)OC(C)(C)C | [C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18[nH]cnc19.c1%10ccccc1.CC6C2=O.C5(C)(C)C.C38=O.C49=O.N36.N47.C7%10.O25 |
CHEMBL1366997 | COc1ccc(CC(=O)NC(=S)NNC(=O)COc2c(C)cccc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][#Branch2] | N3C(=S)NNC(=O)C4.c16c(C)cccc1C.c15ccc7cc1.C7C3=O.CO5.O46 |
CHEMBL1366998 | CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CC(C)OC(C)C4)cc3)c2C(N)=O)C1 | [C][C][N][C][C][C][=C][Branch2][Branch1][Ring2][S][C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P][=C][Ring2][Ring1][=Branch2][C][Branch1][C][N][=O][C][Ring2]... | N16CCc2c(sc8c2%10)C1.c19ccc(S7(=O)=O)cc1.N17CC(C)OC(C)C1.C59=O.C%10(N)=O.CC6.N58 |
CHEMBL4939778 | C[C@H]1CN(Cc2cn3ccccc3c2C#N)CCO1 | [C][C@H1][C][N][Branch1][P][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][#N][C][C][O][Ring2][Ring1][C] | c15cn2ccccc2c1C#N.CC1CN4CCO1.C45 |
CHEMBL4939779 | C[C@@H]1COCCN(C(=O)c2ccnc(OC(F)F)c2)C1 | [C][C@@H1][C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring2][Ring1][Ring1] | CC1COCCN3C1.c15ccnc4c1.O4C(F)F.C35=O |
CHEMBL4939780 | CC1(NC(=O)CC2(CS(C)(=O)=O)CC2)CCCCCC1 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2][C][C][C][C][C][C][Ring2][Ring1][Ring1] | CC14CCCCCC1.C6S(C)(=O)=O.C3(=O)C5.C156CC1.N34 |
CHEMBL4939781 | CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n(CC(=O)Nc2ccc(NC(C)=O)cc2)c1=O | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch2][=O] | c1%10nc2ccccc2n9c1=O.c16ccc(C)cc1%10.c17ccc8cc1.CCC3=O.C9C4=O.C5(C)=O.N36.N47.N58 |
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