ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1364257 | CC1CCCN(C(=O)c2cc(S(=O)(=O)N3CCCCC3)c[nH]2)C1 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][NH1][Ring1][=C][C][Ring2][Ring1][=Branch1] | c16cc(S5(=O)=O)c[nH]1.CC1CCCN4C1.N15CCCCC1.C46=O |
CHEMBL1364378 | O=C(NC1(C(=O)NC2CCCC2)CCCCC1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][Branch2][N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C157CCCCC1.C16CCCC1.O=C38.C47=O.N35.N46 |
CHEMBL1364379 | Sc1nncn1NCc1ccc(Cl)cc1Cl | [S][C][=N][N][=C][N][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | Sc1nncn1NC2.c12ccc(Cl)cc1Cl |
CHEMBL4947075 | CS(=O)(=O)N1CCC[C@H](c2nnc(-c3ccsc3)o2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][Ring1][S] | N14CCCC5C1.c15nnc6o1.c16ccsc1.CS4(=O)=O |
CHEMBL1366344 | CCSc1nnc(NC(=O)[C@@H](NC(=O)c2cccc(C)c2)C(C)C)s1 | [C][C][S][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][S][Ring2][Ring1][=Branch1] | C3(=O)C5C(C)C.c18cccc(C)c1.c19nnc7s1.C48=O.CC6.S69.N37.N45 |
CHEMBL1366345 | O=C(COC(=O)CCSc1ccc(Cl)cc1)NCc1ccc(Cl)cc1 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c18ccc(Cl)cc1.c17ccc(Cl)cc1.C2(=O)CC6.O=C3C4.O24.S68.N35.C57 |
CHEMBL1366346 | Nc1c(C(=O)c2ccc(F)cc2)oc2ccccc12 | [N][C][=C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | Nc1c3oc2ccccc12.c14ccc(F)cc1.C34=O |
CHEMBL1366349 | CCOC(=O)N1CCC(NC(=O)CCS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Ring2][Ring1][O] | C6(=O)CCS(=O)(=O)c1ccc2c(c1)CCN27.N15CCC9CC1.C7(=O)CC.C45=O.CC8.O48.N69 |
CHEMBL1366475 | CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cn2)CC1 | [C][C][C][C][N][Branch2][Branch1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring1][S][C][=N][Ring2][Ring1][Branch2][C][C][Ring... | S6(=O)(=O)c1cn8cn1.CC1CCN6CC1.N15CCN7CC1.c17cccc9c1.C8C5=O.C9(F)(F)F |
CHEMBL1366476 | NC(=O)c1ccc2c(c1)OCCO2 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c13ccc2c(c1)OCCO2.NC3=O |
CHEMBL4947182 | Cc1csc(CCNC(=O)COC2CCCC(C)C2)n1 | [C][C][=C][S][C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] | C15CCCC(C)C1.Cc1csc7n1.C3(=O)C4.C7C6.N36.O45 |
CHEMBL4947183 | NC[C@H]1Cc2cccc(-c3ccc4[nH]ncc4c3)c2O1 | [N][C][C@H1][C][C][=C][C][=C][C][Branch1][=C][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][=C][Ring1][#C][O][Ring2][Ring1][C] | C15Cc2cccc6c2O1.c16ccc2[nH]ncc2c1.NC5 |
CHEMBL4947185 | CC[C@H](NS(=O)(=O)N1CCCC1)c1nccs1 | [C][C][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1] | N2S(=O)(=O)N1CCCC1.c13nccs1.CCC23 |
CHEMBL1368336 | Cc1ccc2c(C)c(C(=O)NCc3nc(C)c(C)s3)oc2c1C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C] | Cc1ccc2c(C)c6oc2c1C.c17nc(C)c(C)s1.C46=O.N45.C57 |
CHEMBL1368337 | Cc1nn2c(O)c3c(nc2c1-c1cccc2ccccc12)CCC3 | [C][C][=N][N][C][Branch1][C][O][=C][C][=Branch2][Ring1][=Branch1][=N][C][Ring1][#Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring2][Ring1][C] | Cc1nn2c(O)c3c(nc2c14)CCC3.c14cccc2ccccc12 |
CHEMBL1368339 | CCOC(=O)Cn1c(N)c(C(=O)OC)sc1=S | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][S][C][Ring1][#Branch2][=S] | n16c(N)c5sc1=S.C2(=O)C6.C35=O.CC4.O24.O3C |
CHEMBL1368341 | C[S+]([O-])(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 | [C][S+1][Branch1][C][O-1][=Branch2][Ring1][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C[S+]([O-])(=NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 |
CHEMBL1368475 | O=C(CSc1nc2ccccc2nc1Cc1ccc(F)cc1)Nc1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][=N][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18nc2ccccc2nc16.c15ccc2c(c1)OCO2.c17ccc(F)cc1.O=C3C4.S48.C67.N35 |
CHEMBL1368476 | Cc1cc(C)c(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)o1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch2] | Cc1cc(C)c8o1.N14CCC7CC1.N17CCC9CC1.C48=O.C59=O.C6(C)C.N56 |
CHEMBL1368477 | O=C(NCCCCc1ccccc1)c1ccc(Br)cc1 | [O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.c15ccccc1.C3CCC5.O=C24.N23 |
CHEMBL4947336 | Cc1cnc(CN[C@@H](C)c2ccc(C)c(F)c2)o1 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][P] | c16ccc(C)c(F)c1.Cc1cnc5o1.C46C.C35.N34 |
CHEMBL4947337 | CCOC(=O)Cc1csc(NC(=O)C2CCC2)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=N][Ring1][N] | c18csc6n1.C3(=O)C8.C17CCC1.C47=O.CC5.O35.N46 |
CHEMBL1370139 | COC(=O)c1cc(N2CCNCC2)nc2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c15cc4nc2ccccc12.N14CCNCC1.C35=O.CO3 |
CHEMBL1370140 | COc1ccc2nc(NC(=O)C34CC5CC(CC(NC(C)=O)(C5)C3)C4)sc2c1 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][Branch2][Ring1][Ring1][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][Branch1][Ring2][C][Ring1][#Branch2][C][Ring1][=N][C][Ring1][=C][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2] | C12%11CC3CC(CC%10(C3)C1)C2.c18ccc2nc9sc2c1.C6%11=O.C7(C)=O.CO8.N69.N7%10 |
CHEMBL1370142 | Nc1nc(N)c(S(=O)(=O)c2ccccc2)c(Nc2ccc(Br)cc2)n1 | [N][C][=N][C][Branch1][C][N][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch2] | Nc1nc3c(S(=O)(=O)c2ccccc2)c(N)n1.c14ccc(Br)cc1.N34 |
CHEMBL4947408 | CCNc1cc(CNC(=O)N2CCO[C@@H](Cn3cccn3)C2)ccn1 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N][=C][C][=N][Ring2][Ring1][=Branch1] | c18cc%11ccn1.N15CCOC%10C1.n19cccn1.C45=O.CC6.N68.C7%11.N47.C9%10 |
CHEMBL4947409 | Cc1nc(N)ncc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)C(=O)C1 | [C][C][=N][C][Branch1][C][N][=N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P] | c17ccc2c(c1)OCO2.Cc1nc(N)ncc15.N14CCN6C(=O)C1.C45=O.C67 |
CHEMBL4947410 | COc1ccc(CNC(=O)[C@@H]2NCCc3[nH]cnc32)c(F)c1F | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][Ring1][=Branch2][C][Branch1][C][F][=C][Ring2][Ring1][Ring2][F] | C4(=O)C1NCCc2[nH]cnc21.c15ccc7c(F)c1F.CO5.C67.N46 |
CHEMBL4947411 | Clc1ccc(-c2cc(CN3CCn4ccnc4C3)on2)c(Cl)c1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=C][Branch1][#C][C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][O][N][=Ring1][#C][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | N15CCn2ccnc2C1.Clc1ccc7c(Cl)c1.c17cc6on1.C56 |
CHEMBL4947412 | CCCCNC(=O)N[C@H](c1ccc(C)c(F)c1)C(Cl)(Cl)Cl | [C][C][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | c16ccc(C)c(F)c1.C56C(Cl)(Cl)Cl.CCCC4.C23=O.N24.N35 |
CHEMBL1370143 | Cc1ccc(OCCCCN2CCC(C)CC2)cc1 | [C][C][=C][C][=C][Branch1][P][O][C][C][C][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.N15CCC(C)CC1.C3CCC5.O34 |
CHEMBL1370144 | COc1ccc(S(=O)(=O)N2CCOC2CNC(=O)C(=O)NCCc2ccccc2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][C] | c15ccc(S8(=O)=O)cc1C.N18CCOC19.c1%10ccccc1.C3(=O)C4=O.C7C%10.CO5.C69.N36.N47 |
CHEMBL4947471 | Cc1nccc(O[C@H]2CCCN(C(=O)C3CCCC3)C2)n1 | [C][C][=N][C][=C][C][Branch2][Ring1][#Branch1][O][C@H1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | Cc1nccc5n1.C16CCCN4C1.C17CCCC1.C47=O.O56 |
CHEMBL4947472 | O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCc3ccccc3)C2)s1 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][N][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][S][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCO2.N15CCCC%11C1.c19nnc%10s1.c1%12ccccc1.O=C49.C5%10=O.C6%11=O.N48.N67.C7%12 |
CHEMBL4947473 | C[C@@H](C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1)n1cccn1 | [C][C@@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=C][C][=N][Ring1][Branch1] | c18ccc2c(c1)CCO2.c17ccc8cc1.CC6C4=O.n16cccn1.N45.C57 |
CHEMBL4947474 | O=C(Cn1cnc2ccccc21)N1CCC(Oc2ccccn2)CC1 | [O][=C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | n16cnc2ccccc21.N13CCC5CC1.c14ccccn1.O=C3C6.O45 |
CHEMBL4947475 | COc1ccc(-c2cn(CCN3CCc4ccccc43)nn2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][N][Branch1][S][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | N16CCc2ccccc21.c15ccc8cn1.c18cn7nn1.C7C6.CO5 |
CHEMBL4947476 | O=C(CCOc1ccccc1)NCC1(CO)CCOCC1 | [O][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2] | C167CCOCC1.c14ccccc1.O=C2CC3.O34.N25.C56.C7O |
CHEMBL4947477 | CCCc1[nH]nc(-c2ccc(C(F)(F)F)cc2)c1NC(=O)C1CCC1 | [C][C][C][C][NH1][N][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2] | c16[nH]nc8c14.c18ccc7cc1.C7(F)(F)F.C15CCC1.CCC6.C35=O.N34 |
CHEMBL1364264 | O=C(CNC(=O)c1ccccc1)OCC(=O)c1cccs1 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc1.c16cccs1.O=C2C5.C4C6=O.C37=O.N35.O24 |
CHEMBL1364265 | CCc1ccc(NC(=O)Cn2nc(SC)c(S(=O)(=O)c3ccc(OC)cc3)c2N)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][S][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring2][Ring1][C][N][C][=C][Ring2][Ring1][=N] | n17nc9c(S(=O)(=O)c2ccc5cc2)c1N.c18ccc6cc1.C4(=O)C7.CC8.N46.S9C.O5C |
CHEMBL1364385 | Cc1ccc(NC(=O)NCC(c2cccnc2)N2CCOCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c18cccnc1.N16CCOCC1.C5C68.C34=O.N37.N45 |
CHEMBL4947543 | C[C@]1(NC(=O)CCc2c[nH]c3ccccc23)CCS(=O)(=O)C1 | [C][C@][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring2][Ring1][Branch1] | c16c[nH]c2ccccc12.CC15CCS(=O)(=O)C1.C4(=O)CC6.N45 |
CHEMBL4947544 | Cc1cccc(S(=O)(=O)Nc2[nH]nc(Nc3ccc(F)c(C)c3)c2C#N)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][NH1][N][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C][#N][=C][Ring2][Ring1][#Branch2] | Cc1cccc(S4(=O)=O)c1.c15[nH]nc6c1C#N.c17ccc(F)c(C)c1.N45.N67 |
CHEMBL4947545 | c1cc2cc(CN3CCc4[nH]ncc4C3)ccc2s1 | [C][=C][C][=C][C][Branch1][#C][C][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][C][=C][Ring1][S][S][Ring2][Ring1][Ring1] | c1cc2cc6ccc2s1.N15CCc2[nH]ncc2C1.C56 |
CHEMBL1364387 | CC(C)(C)c1ccc(C2C3=C(CCCC3=O)N=C3C2=C(O)c2ccccc23)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][C][C][=C][Branch1][Branch2][C][C][C][C][Ring1][=Branch1][=O][N][=C][C][Ring1][O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | C15C2=C(CCCC2=O)N=C2C1=C(O)c1ccccc12.c14ccc5cc1.CC4(C)C |
CHEMBL1364388 | COc1ccc(F)cc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1cccs1 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c13ccc(F)cc1S4(=O)=O.N14CCC2(CC1)OCCN25.S5(=O)(=O)c1cccs1.CO3 |
CHEMBL1364389 | CCCc1n(CC(O)COCC2CC=CCC2)c2ccccc2[n+]1C | [C][C][C][C][N][Branch1][P][C][C][Branch1][C][O][C][O][C][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring2][Ring1][Branch1][C] | c16n5c2ccccc2[n+]1C.C17CC=CCC1.C5C(O)C3.CCC6.O34.C47 |
CHEMBL1366354 | COc1ccc(-n2ccn(CC(=O)Nc3ccccc3OC)c(=O)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][#Branch2] | n19ccn8c(=O)c1=O.c15ccc9cc1.c17ccccc16.C8C4=O.CO5.N47.O6C |
CHEMBL4947624 | CN(Cc1noc(-c2ccoc2)n1)c1ccccc1F | [C][N][Branch2][Ring1][C][C][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c15noc6n1.c16ccoc1.CN34.C35 |
CHEMBL4947625 | COc1ccc(CCNc2cc([C@H]3CCOC3)nc(N)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][N][C][=C][Ring2][Ring1][Branch1][O][C] | c14ccc8cc15.c17cc9nc(N)n1.C19CCOC1.C8C6.CO4.N67.O5C |
CHEMBL4947626 | Cn1cc(C(NC(=O)C2Cc3ccccc3C(=O)O2)C(C)(C)C)cn1 | [C][N][C][=C][Branch2][Ring2][Ring1][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring2][Ring1][Branch2] | C16Cc2ccccc2C(=O)O1.Cn1cc7cn1.C57C(C)(C)C.C46=O.N45 |
CHEMBL4947627 | C[C@@H](c1nccs1)N(C)C(=O)CCc1c[nH]c2ccccc12 | [C][C@@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15nccs1.C3(=O)CC6.CC45.N34C |
CHEMBL4947628 | C[C@@H](NCc1ccc(F)cc1)c1onc(-c2ccccc2)c1C(=O)O | [C][C@@H1][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][O] | c17ccc(F)cc1.c16onc8c15.c18ccccc1.CC36.C5(=O)O.N34.C47 |
CHEMBL4947629 | CN(C1C2CCOC2C1(C)C)S(=O)(=O)c1cccs1 | [C][N][Branch1][S][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C14C2CCOC2C1(C)C.S3(=O)(=O)c1cccs1.CN34 |
CHEMBL4947630 | COCCn1c(C)cc(=O)c(C(=O)NCCc2nc3ccccc3[nH]2)c1CC1CCCC1 | [C][O][C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1][C][C][C][C][C][C][Ring1][Branch1] | n18c(C)cc(=O)c7c1%10.c19nc2ccccc2[nH]1.C1%11CCCC1.C5C8.C47=O.C6C9.CO5.N46.C%10%11 |
CHEMBL4947631 | CN1Cc2ccc(CN(C)C(=O)Cn3ccc(=O)[nH]c3=O)cc2C1 | [C][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1] | CN1Cc2ccc7cc2C1.n16ccc(=O)[nH]c1=O.C4(=O)C6.N45C.C57 |
CHEMBL4947632 | CCC(NC(=O)Nc1ccc(Br)cc1Br)(C(F)(F)F)C(F)(F)F | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Br][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | CCC4(C(F)(F)F)C(F)(F)F.c15ccc(Br)cc1Br.C23=O.N24.N35 |
CHEMBL1366355 | O=C(NC1CCCC1)c1cccc(S(=O)(=O)N2CCCCC2)c1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16cccc(S4(=O)=O)c1.N14CCCCC1.C15CCCC1.O=C36.N35 |
CHEMBL1366356 | CC(C)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][#C] | c17ccc2c(c1)N6CCC2.S6(=O)(=O)c1cccs1.CC(C)CC5.C3(=O)C4=O.N35.N47 |
CHEMBL1366357 | CCOC(=O)c1c(NC(=O)c2cnn3c2NC(c2cccc(OC)c2)CC3C(F)(F)F)sc2c1CCCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch2][Ring2][=Branch2][N][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F][S][C][=C][Ring2][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c1%10cnn2c1NC%11CC2C(F)(F)F.c19c8sc2c1CCCC2.c1%11cccc7c1.C49=O.C5%10=O.CC6.O46.N58.O7C |
CHEMBL1366484 | OCC1OC(n2nc3ccccc3n2)C(O)C(O)C1O | [O][C][C][O][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][P][O] | C14OC5C(O)C(O)C1O.n15nc2ccccc2n1.OC4 |
CHEMBL1366485 | CCOC(=O)c1cccc(Nc2cc(C)nc(C)n2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][#C] | c15cc(C)nc(C)n1.c17cccc6c1.C37=O.CC4.O34.N56 |
CHEMBL4947694 | CCCC1C(=O)CC(C#N)(C#N)C(C#N)(C#N)C1C | [C][C][C][C][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][C][Ring1][#C][C] | C12C(=O)CC(C#N)(C#N)C(C#N)(C#N)C1C.CCC2 |
CHEMBL4947695 | N#Cc1c(N2CCCC2)ncnc1N1CCN(c2ccccn2)CC1 | [N][#C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | N#Cc1c3ncnc14.N14CCN5CC1.c15ccccn1.N13CCCC1 |
CHEMBL1366486 | CC(=O)OCCn1c(=O)c2cc3c(=O)n(CCOC(C)=O)c(=O)c3cc2c1=O | [C][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][O][C][Branch1][C][C][=O][C][=Branch1][C][=O][C][=Ring1][=N][C][=C][Ring1][P][C][Ring2][Ring1][Branch1][=O] | n18c(=O)c2cc3c(=O)n9c(=O)c3cc2c1=O.CC4=O.C6C8.C9C7.C5(C)=O.O46.O57 |
CHEMBL1366487 | COCCn1nnnc1C(c1ccc2ncccc2c1)N1CCc2ccccc21 | [C][O][C][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | c17ccc2ncccc2c1.N14CCc2ccccc21.n15nnnc16.C3C5.C467.CO3 |
CHEMBL1368215 | Cc1cc(C)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][S][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][=C][Ring1][=Branch1][N][=Ring2][Ring1][=Branch2] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.Cc1cc(C)n6n1.c15ccccc1.C45 |
CHEMBL1368216 | CC(=O)C(=NNc1ccc2c(c1)OCCO2)C(C)=O | [C][C][=Branch1][C][=O][C][=Branch2][Ring1][Ring1][=N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][C][=O] | CC(=O)C(=NNc1ccc2c(c1)OCCO2)C(C)=O |
CHEMBL4947754 | CCn1nncc1CNC(=O)Nc1c(C)csc1Cl | [C][C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=C][S][C][=Ring1][=Branch1][Cl] | c15c(C)csc1Cl.n16nncc17.C23=O.CC6.C47.N24.N35 |
CHEMBL4947755 | COc1cccc(NC(=O)Cn2nc3ncccn3c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][N][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O][=C][Ring2][Ring1][Ring2] | n17nc2ncccn2c1=O.c15cccc6c1.C4(=O)C7.CO5.N46 |
CHEMBL1368343 | Oc1nc(SCCOc2cccc3ccccc23)nc2ccccc12 | [O][C][=N][C][Branch2][Ring1][Ring1][S][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Oc1nc7nc2ccccc12.c15cccc2ccccc12.C6C4.S67.O45 |
CHEMBL1368344 | COc1ccc(CCNC(=O)Nc2cc(F)c(F)cc2Cl)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][C][=C][Ring2][Ring1][Branch1][O][C] | c18cc(F)c(F)cc1Cl.c15ccc9cc16.C9C7.C34=O.CO5.N37.N48.O6C |
CHEMBL1368345 | O=C(COC(=O)CCOc1ccccc1)NCc1ccco1 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc1.C2(=O)CC5.c18ccco1.O=C3C4.O24.O56.N37.C78 |
CHEMBL4947807 | CN(C(=O)OCC1CCCCC1)c1ccn(C)n1 | [C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | C16CCCCC1.c15ccn(C)n1.CN35.C23=O.O24.C46 |
CHEMBL4947808 | C[C@H](NC(=O)CC1(N2Cc3ccccc3C2=O)CCOCC1)c1nc2ccccc2n1C | [C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][C][C][O][C][C][Ring1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | N18Cc2ccccc2C1=O.c16nc2ccccc2n1C.C178CCOCC1.C4(=O)C7.CC56.N45 |
CHEMBL4947809 | CC1CN2CCCC2CN1S(=O)(=O)c1cccnc1 | [C][C][C][N][C][C][C][C][Ring1][Branch1][C][N][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | CC1CN2CCCC2CN13.S3(=O)(=O)c1cccnc1 |
CHEMBL4947810 | CCN1CC(=O)N[C@H]2CN(C(=O)c3cncc(O)n3)CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O | [C][C][N][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C][C@@H1][Ring1][#C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch2][C... | N18CC(=O)NC2CN4CCC2OCc2cccc(c2)Oc2cc6cc(c2)C1=O.c17cncc(O)n1.C47=O.C5(C)C.CC8.O56 |
CHEMBL4947811 | CCc1ccccc1NC(=O)CN(C)[C@@H](CC)C(=O)Nc1cc(C)on1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] | c18ccccc17.C5(CC)C3=O.c16cc(C)on1.C2(=O)C4.N45C.CC8.N27.N36 |
CHEMBL4947812 | Cc1ccccc1C(=O)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)[C@@H](C)C(C)C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Branch1][C][C][C] | c1%10cc(Cl)ccc14.Cc1ccccc17.c18nc9cs1.C6(C)C(C)C.C27=O.N256.C5%10.O34.C38.C9O |
CHEMBL1368347 | CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(N2CC(C)CC(C)C2)s1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][#C][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][S][Ring2][Ring1][#Branch1] | CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c3s1.N13CC(C)CC(C)C1 |
CHEMBL1368348 | CC1CCCCC1NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][S] | c16cccc(S4(=O)=O)c1.CC1CCCCC15.N14CCN(C)CC1.C36=O.N35 |
CHEMBL1370153 | COCCCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccncc1 | [C][O][C][C][C][N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][=Branch1][C][=Ring1][Branch1][C][#N][C][C][C][C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17sc2c(c1C#N)CCCC2.n18c9nnc1%10.c1%10ccncc1.C5CC8.C6C4=O.CO5.S69.N47 |
CHEMBL4947879 | C=CCN(Cc1nccs1)[C@H]1CCS(=O)(=O)C1 | [C][=C][C][N][Branch1][=Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | C14CCS(=O)(=O)C1.c15nccs1.C=CC2.N234.C35 |
CHEMBL4947880 | COc1cccc([C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)nc(O)c32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][C@@H1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][C][O][=C][Ring1][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][=Branch2] | c15cccc(C2CC(=O)Nc3nc6nc(O)c32)c1.N16CCC(C)CC1.CO5 |
CHEMBL4947881 | Cn1c(=O)sc2cc(NC(=O)Cc3ccccc3Cl)ccc21 | [C][N][C][=Branch1][C][=O][S][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][Ring2][Ring1][Branch1] | Cn1c(=O)sc2cc5ccc21.c16ccccc1Cl.C4(=O)C6.N45 |
CHEMBL4947882 | CC(C)(C(=O)N1CCOc2ccc(F)cc2C1)C1CC1 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N][C][C][C][Ring1][Ring1] | N13CCOc2ccc(F)cc2C1.CC4(C)C3=O.C14CC1 |
CHEMBL4947883 | CCCS(=O)(=O)N1CCC(F)(F)[C@@H](COCc2cccnc2)C1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Branch1][N][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P] | N15CCC(F)(F)C6C1.CCCS5(=O)=O.c17cccnc1.C36.O34.C47 |
CHEMBL1370154 | Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][O][C][=C][Branch1][N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][C@@H1][Ring2][Ring1][Ring2][C] | C17Oc2c5cccc2C(=O)N6CC1C.Cc1noc(C)c1S4(=O)=O.C6(C)CO.N34C.N5(C)C.C37 |
CHEMBL1370155 | CC(=O)N1CCc2ccc(C(=O)CN3CCN(c4cccc(C)c4C)CC3)cc21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2] | N15CCc2ccc8cc21.c17cccc(C)c1C.N16CCN7CC1.C8(=O)C6.CC5=O |
CHEMBL1370223 | Cn1c(CN2CCCC2)nc2cc(NC(=O)c3cccs3)ccc21 | [C][N][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][#Branch1] | Cn1c8nc2cc6ccc21.N15CCCC1.c17cccs1.C47=O.C58.N46 |
CHEMBL1370224 | O=C(Nc1ccc2c(c1)OCCO2)C1CCCN(c2ncccn2)C1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | c15ccc2c(c1)OCCO2.C16CCCN4C1.c14ncccn1.O=C36.N35 |
CHEMBL4947954 | CCCCNC(=O)c1nc2cccnc2n(C)c1=O | [C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring1][O][=O] | c15nc2cccnc2n(C)c1=O.CCCC4.C35=O.N34 |
CHEMBL4947955 | CCN(CC)c1ccc(CNC(=O)c2c[nH]nn2)cc1F | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=N][Ring1][Branch1][C][=C][Ring1][#C][F] | c17ccc9cc1F.c18c[nH]nn1.N457.C38=O.CC4.C5C.C69.N36 |
CHEMBL4947956 | CC1CN(C(=O)c2ccc(N(C)C)nn2)CC(C)N1 | [C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=N][Ring1][=Branch2][C][C][Branch1][C][C][N][Ring2][Ring1][C] | CC1CN3CC(C)N1.c15ccc4nn1.C35=O.N4(C)C |
CHEMBL1370226 | OCC1OC(Oc2cccc3ccccc23)C(O)C(O)C1O | [O][C][C][O][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][C][Branch1][C][O][C][Ring2][Ring1][Ring1][O] | C16OC4C(O)C(O)C1O.c15cccc2ccccc12.OC6.O45 |
CHEMBL1364268 | CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Ring1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][=Branch1][=C][Ring1][N][C][#N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][C][C][Ring2][Ring1][#Branch2] | c15nc6c2c(c1C#N)CC(C)(C)OC2.N14CCN5CC1.c16ccccc1.CC(C)C4=O |
CHEMBL1364269 | CCN(CCCNC(=O)CSc1cc(=O)n(C)c2cc(Cl)ccc12)c1ccccc1 | [C][C][N][Branch2][Ring2][C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19cc(=O)n(C)c2cc(Cl)ccc12.c18ccccc1.C5CC6.C3(=O)C7.N458.CC4.N36.S79 |
CHEMBL1364270 | COc1ccccc1OCC(=O)Nc1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc15.c16ccc(Cl)cc1.C3C2=O.CO4.O35.N26 |
CHEMBL1364271 | CCC(C)COC(=O)c1ccc(C(=O)O)cc1 | [C][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | c14ccc5cc1.CCC(C)C3.C24=O.C5(=O)O.O23 |
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