ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1370253 | CCCC(c1nnnn1Cc1cccs1)N1CCN(c2nc3ccccc3s2)CC1 | [C][C][C][C][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][#C] | c15nc2ccccc2s1.N14CCN5CC1.c17nnnn16.CCCC47.c18cccs1.C68 |
CHEMBL1370254 | CCOn1c(=O)c(-c2cccs2)[n+]([O-])c2ccccc21 | [C][C][O][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | O3n1c(=O)c4[n+]([O-])c2ccccc21.c14cccs1.CC3 |
CHEMBL1370255 | Cn1c(=O)[nH]c(=O)c2c1nc(CN(Cc1ccccc1)Cc1ccccc1)n2CCN1CCOCC1 | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch2][Ring1][#Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | Cn1c(=O)[nH]c(=O)c2c1nc8n27.c19ccccc1.c1%10ccccc1.N16CCOCC1.N345.C7C6.C38.C49.C5%10 |
CHEMBL1370334 | O=C(c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S5(=O)(=O)c1cccc8c1.c16ccc7cc1.N13CCOCC1.C8(F)(F)F.O=C36.C47.N45 |
CHEMBL1371702 | Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc(C(=O)NCc4ccc5c(c4)OCO5)cc3)c(=O)c3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch2][Ring2][Ring1][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C... | n1%11c(=O)n%12c(=O)c2ccccc21.c1%14ccc2c(c1)OCO2.Cc1ccc9cc1.c1%13ccc%10cc1.C6(=O)C%11.C7%10=O.N69.C%12%13.N78.C8%14 |
CHEMBL1371704 | COC(=O)c1sc(S(=O)(=O)Nc2ccc(C)c(C)c2)c(C(=O)OC)c1C | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][Branch1][C] | c17sc(S5(=O)=O)c8c1C.c16ccc(C)c(C)c1.C37=O.C48=O.CO3.N56.O4C |
CHEMBL4940909 | CCc1c(C)nc(C)nc1NC[C@H]1CN(C(C)=O)CCO1 | [C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][=C][Ring1][Branch2][N][C][C@H1][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][O][Ring1][=Branch2] | c16c4nc(C)nc1C.C15CN2CCO1.C2(C)=O.CC6.N34.C35 |
CHEMBL4940910 | COc1ccc(-c2nn(CN(C)Cc3ccc(Cl)cc3)c(=S)o2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=S][O][Ring1][P][C][=C][Ring2][Ring1][#Branch1][O][C] | c14ccc9cc15.c19nn7c(=S)o1.c18ccc(Cl)cc1.C7N6C.CO4.C68.O5C |
CHEMBL4940911 | Cc1cc(S(=O)(=O)N2CCN(c3nc[nH]n3)CC2)c(C)o1 | [C][C][=C][C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][O][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | Cc1cc(S4(=O)=O)c(C)o1.N14CCN5CC1.c15nc[nH]n1 |
CHEMBL1371705 | CCNc1nc(NCC)n2c(SC(C)C(=O)c3ccc(C)cc3)nnc2n1 | [C][C][N][C][N][=C][Branch1][Ring2][N][C][C][N][C][Branch2][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][P][N][=Ring2][Ring1][Branch2] | c17nc8n2c%10nnc2n1.c19ccc(C)cc1.C6(C)C9=O.CC4.N47.N58.C5C.S6%10 |
CHEMBL1371706 | Cc1ccc(OCCN2CCN(c3ncnc4sc(C)c(C)c34)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][O][C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | c18ncnc2sc(C)c(C)c12.Cc1ccc6cc1.N17CCN8CC1.C5C7.O56 |
CHEMBL1371707 | CC(C)(C)CC(=O)NCCCCCCNC(=O)CC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | CC(C)(C)CC1=O.C3CCCCC4.C2(=O)CC(C)(C)C.N13.N24 |
CHEMBL1371708 | CO[C@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)[C@H](OC)COC(=O)[C@@H](OCc2ccccc2)/C=C\[C@@H]1C | [C][O][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C][/C][=C][\C@@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][\C@@H1][Ring2][Ring2][Branch1][C] | C14COC(=O)C8NC(=O)CC=CC(C)C5COC(=O)C6C=CC1C.c19ccccc1.C8C7.CO4.S7C.O5C.O36.C39 |
CHEMBL1364677 | COCC1CCCN(Cc2cn(-c3ccccc3)nc2-c2ccc3c(c2)OCO3)C1 | [C][O][C][C][C][C][C][N][Branch2][Ring2][C][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][O] | c19ccc2c(c1)OCO2.C16CCCN5C1.c17cn8nc19.c18ccccc1.CO4.C46.C57 |
CHEMBL4940942 | CC(C)(C)Cc1ncc(C(=O)N2CCO[C@]3(CCOC3)C2)s1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][S][Ring1][P] | N14CCOC2(CCOC2)C1.c16ncc5s1.CC(C)(C)C6.C45=O |
CHEMBL4940943 | CCC(C)C(C)Nc1ccc(C)c(C(N)=O)c1 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c13ccc(C)c4c1.CCC(C)C2C.C4(N)=O.N23 |
CHEMBL1364678 | COc1ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=Branch2][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc(C2CC(=O)Oc3cc(C)c(Cl)c(C)c32)cc1.CO4 |
CHEMBL1364681 | COc1ccc(C2=NOC(C(=O)NCc3ccc(F)cc3)C2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc(C2=NOC8C2)cc16.c19ccc(F)cc1.C48=O.CO5.N47.C79.O6C |
CHEMBL4941298 | CC(C)(O)Cn1cnc(-c2ccccc2)n1 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | n13cnc4n1.c14ccccc1.CC(C)(O)C3 |
CHEMBL4941299 | COc1ccc(-n2ccnc2-c2cn(C3CCNCC3)nn2)c(C)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c14ccc6c(C)c1.n16ccnc17.c17cn5nn1.C15CCNCC1.CO4 |
CHEMBL4941300 | Nc1nnc(CCNC(=O)c2onc3ccccc23)s1 | [N][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c16onc2ccccc12.Nc1nnc7s1.C7C5.C46=O.N45 |
CHEMBL1364682 | N#CCCCSc1nnc(CSc2nc3ccccc3s2)n1-c1ccccc1 | [N][#C][C][C][C][S][C][=N][N][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19nc2ccccc2s1.c18nnc6n17.c17ccccc1.N#CCCC4.S48.C56.S59 |
CHEMBL1364683 | Cc1ccc(OC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c(-n2nc3ccccc3n2)c1 | [C][C][=C][C][=C][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][=C] | c17ccc(S6(=O)=O)cc1.n18nc2ccccc2n1.Cc1ccc5c8c1.C47=O.N6(C)C.O45 |
CHEMBL1364684 | C[n+]1ccccc1/C=C/c1ccc(F)c(F)c1 | [C][N+1][=C][C][=C][C][=C][Ring1][=Branch1][/C][=C][/C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C=2c1ccc(F)c(F)c1.C[n+]1ccccc1C=2 |
CHEMBL4941301 | COC[C@H](C)NC(=O)Nc1ccnc(C)c1 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] | c16ccnc(C)c1.C4C5C.C23=O.CO4.N25.N36 |
CHEMBL4941302 | C[C@H](Oc1ccc(Br)cc1F)c1ncc(Br)cn1 | [C][C@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] | c13ccc(Br)cc1F.c14ncc(Br)cn1.CC24.O23 |
CHEMBL4941303 | Cc1nc(C#N)c(C#N)n1Cc1ncnn1CC(C)C | [C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][N][Ring1][=Branch2][C][C][=N][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] | Cc1nc(C#N)c(C#N)n12.c14ncnn13.C3C(C)C.C24 |
CHEMBL1366253 | CCN(CC)c1nc(OC)nc(-n2nnc(C(C)=O)c2C)n1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][S][N][N][=N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][Branch2][C][=N][Ring1][P] | c16nc3nc8n1.n18nnc7c1C.N456.C7(C)=O.CC4.C5C.O3C |
CHEMBL1366254 | COC(=O)c1c(NC(C)=O)sc(C(=O)Nc2ccccc2OC)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring2][C] | c1%10c7sc9c1C.c18ccccc16.C3%10=O.C4(C)=O.C59=O.CO3.N47.N58.O6C |
CHEMBL1366255 | Cc1ccc(NC(=O)CNc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1F | [C][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][N][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][C][=C][Ring2][Ring1][#Branch2][F] | c18cccc(S6(=O)=O)c1.Cc1ccc7cc1F.N16CCCCC1.C4(=O)C5.N47.N58 |
CHEMBL4941307 | CC(C)Cc1n[nH]c(NC(=O)c2csc(NC3CC3)n2)n1 | [C][C][Branch1][C][C][C][C][=N][NH1][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][=Branch2][=N][Ring1][P] | c19n[nH]c5n1.c18csc6n1.CC(C)C9.C48=O.C17CC1.N45.N67 |
CHEMBL1366257 | CCOC(=O)c1ccc(NC(=O)CC2C(=O)N(c3cccc(OC)c3)C(=O)N2CCOC)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C][O][C][C][=C][Ring2][Ring1][=N] | C1%13C(=O)N5C(=O)N1%12.c1%11ccc%10cc1.c15cccc9c1.C6(=O)C%13.C4%11=O.C%12C8.CC7.O47.N6%10.O9C.O8C |
CHEMBL1366258 | O=C(NCc1ccco1)c1cnn2c1NC(c1ccc(Br)cc1)CC2C(F)(F)F | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=N][N][C][=Ring1][Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] | c15cnn2c1NC7CC2C(F)(F)F.c17ccc(Br)cc1.c16ccco1.O=C35.N34.C46 |
CHEMBL1366259 | Cc1ccc(CSc2nc3c(cc2C#N)CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c16nc2c(cc1C#N)CCC2.Cc1ccc5cc1.C45.S46 |
CHEMBL1367579 | COc1ccc(-c2nnn(CC(=O)N(CCN3CCOCC3)C(C(=O)NC3CCCC3)c3ccco3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][N][=N][N][Branch2][Ring2][=Branch2][C][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][N][=Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1] | c17ccc5cc1.c15nnn%12n1.N19CCOCC1.C%10%13C6=O.C1%11CCCC1.c1%13ccco1.C%12C4=O.N48%10.C8C9.CO7.N6%11 |
CHEMBL1367700 | O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccncc2)N1CCN1CCOCC1 | [O][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | O=C1c2oc3ccc(F)cc3c(=O)c2C(c2ccncc2)N15.N14CCOCC1.C5C4 |
CHEMBL4941149 | COCCCn1cnnc1CNC(=O)[C@H](C)n1cc(Cl)cn1 | [C][O][C][C][C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | n15cnnc17.n16cc(Cl)cn1.C2(=O)C6C.C3CC5.CO3.C47.N24 |
CHEMBL4941150 | C[C@@H](c1ccncc1)N(C)C(=O)c1cccc2c1CCC2=O | [C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][=O] | c15cccc2c1CCC2=O.c16ccncc1.CC46.N34C.C35=O |
CHEMBL4941151 | O=C(NCC1CCN(C(=O)c2ccc[nH]2)CC1)C1CCCCC1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][C][C][C][C][C][C][Ring1][=Branch1] | C18CCN4CC1.C17CCCCC1.c16ccc[nH]1.O=C37.C46=O.N35.C58 |
CHEMBL1367701 | COc1ccccc1C(=O)NNC(=O)C(=O)NC1CCCCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C5(=O)NNC(=O)C2=O.c13ccccc15.C14CCCCC1.CO3.N24 |
CHEMBL4939257 | CC(C)(C)NCC(=O)Nc1ccc(F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.CC3(C)C.C4C2=O.N34.N25 |
CHEMBL4939258 | COC1CCCN(C(=O)CC2(c3ccccc3)CC(=O)N(CC3CCCCC3)C2=O)C1 | [C][O][C][C][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][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O][C][Ring2][Ring1][=N] | C179CC(=O)N6C1=O.C15CCCN4C1.c19ccccc1.C18CCCCC1.C4(=O)C7.CO5.C68 |
CHEMBL4939259 | CN1C[C@H]2CC[C@@H](C1)N(C(=O)c1cc3cccc(Cl)c3n1C)C2 | [C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c15cc2cccc(Cl)c2n1C.CN1CC2CCC(C1)N4C2.C45=O |
CHEMBL4939260 | CC(C(=O)N(C)C)S(=O)(=O)N1CCNC(=O)C1Cc1nc2ccccc2o1 | [C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.CC(C3=O)S4(=O)=O.N14CCNC(=O)C15.N3(C)C.C56 |
CHEMBL4939261 | Cc1cccc(N(C)C(=O)[C@H]2CCc3nnnn3CC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C16CCc2nnnn2CC1.Cc1cccc5c1.N45C.C46=O |
CHEMBL4939262 | Cc1cc(C)cc(N2C(=O)CN(S(=O)(=O)c3ccccc3)C[C@@]2(C)C(=O)NC2CCCCCC2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Ring1][S][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring2][C] | N18C(=O)CN5CC17C.S5(=O)(=O)c1ccccc1.Cc1cc8cc(C)c1.C16CCCCCC1.C47=O.N46 |
CHEMBL1367705 | COc1ccc(NC(=O)CC2SC(Nc3ccccc3)=NC2=O)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][S][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][N][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] | c15ccc7c6c1.C19SC(N8)=NC1=O.c18ccccc1.C4(=O)C9.CO5.N47.O6C |
CHEMBL1369462 | COC(=O)c1cc(-c2cccs2)nc2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1] | c14cc5nc2ccccc12.c15cccs1.C34=O.CO3 |
CHEMBL1369463 | CS(=O)(=O)c1ccc(C(=O)Nc2ccccc2N2CCOCC2)c(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | CS(=O)(=O)c1ccc6c(Cl)c1.c14ccccc15.N15CCOCC1.C36=O.N34 |
CHEMBL1369464 | CC(=O)c1c(C)nc2ccc(Cl)cn12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][O][Ring1][#Branch1] | c13c(C)nc2ccc(Cl)cn12.CC3=O |
CHEMBL1369465 | Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)cn2C)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#C][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][N][Ring1][=C][C][=C][Ring2][Ring1][Branch2][C] | c17cc(S5(=O)=O)cn1C.Cc1cccc6c1C.N15CCOCC1.C47=O.N46 |
CHEMBL4939274 | O=C(C[C@H](c1ccc(F)cc1)c1c[nH]c2ccccc12)N1CCCC1 | [O][=C][Branch2][Ring1][=N][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] | c15c[nH]c2ccccc12.c14ccc(F)cc1.O=C3CC45.N13CCCC1 |
CHEMBL4939275 | CC(C)c1nc2ccc(C(=O)NCc3ccccc3Cl)cc2o1 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][P][O][Ring2][Ring1][Ring2] | c17nc2ccc6cc2o1.c18ccccc1Cl.CC7C.C46=O.N45.C58 |
CHEMBL4939276 | CN(C(=O)[C@H]1CCC(=O)N(C2CCCC2)C1)C(C1CC1)C1CC1 | [C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1] | C15CCC(=O)N8C1.C18CCCC1.CN34.C35=O.C467.C16CC1.C17CC1 |
CHEMBL4939277 | Cc1noc(C)c1S(=O)(=O)Nc1ccc(F)cn1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] | Cc1noc(C)c1S2(=O)=O.c13ccc(F)cn1.N23 |
CHEMBL4939278 | N#Cc1cccc(-c2cn([C@H](CO)Cc3ccc(Cl)cc3)nn2)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][N][Branch2][Ring1][C][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=N][Ring1][S][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc6c1.c15ccc(Cl)cc1.c16cn4nn1.C4(C5)CO |
CHEMBL4939279 | Cc1nn(C)cc1N(C(=O)c1cnccn1)[C@@H](C(=O)NC1CCCCC1)c1cccc(F)c1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cc1nn(C)cc15.c18cccc(F)c1.c17cnccn1.C16CCCCC1.C48C3=O.N245.C27=O.N36 |
CHEMBL4939280 | CCn1cc(S(=O)(=O)N2CCC3(CC2)C[C@@H]3c2noc(C)n2)cn1 | [C][C][N][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@@H1][Ring1][Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][=N][Ring2][Ring1][=Branch1] | n15cc(S4(=O)=O)cn1.N14CCC2(CC1)CC26.c16noc(C)n1.CC5 |
CHEMBL1369466 | COc1cccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch1][C][C][Ring1][=Branch1][=O][C][Ring1][Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | C127CCC(CC1=O)C2(C)C.c14cccc6c1.S5(=O)(=O)C7.CO4.N56 |
CHEMBL1371032 | O=C(Cc1ccccc1)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | c15ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2.c16ccccc1.O=C4C6.N45 |
CHEMBL1371033 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2Cc1ccccc1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][Branch2][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C23.c14ccccc1.C34 |
CHEMBL4939289 | O=C(N[C@H](CO)Cc1cccnc1)c1cccc2c1OCC2 | [O][=C][Branch1][S][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1] | c15cccc2c1OCC2.c16cccnc1.C4(C6)CO.O=C35.N34 |
CHEMBL4939290 | COCCN(CCOC)C(=O)Nc1cccnc1 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18cccnc1.C4C6.N267.C7C5.C23=O.CO4.O5C.N38 |
CHEMBL4939291 | O=C(Nc1ccncc1)c1cc2c(F)cccc2s1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15cc2c(F)cccc2s1.c14ccncc1.O=C35.N34 |
CHEMBL1371034 | COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1C | [C][O][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N][C] | c14ccc(S5(=O)=O)cc1C.S6(=O)(=O)c1ccc7cc1.N15CCN6CC1.C7(F)(F)F.CO4 |
CHEMBL1371035 | COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(Cc3ccc4c(c3)OCO4)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][Ring2][Ring1][Branch2][=C][Branch1][C]... | C17(C)C(=O)C2=CN9C(c3ccc8cc3)=CC2=C(Br)C1=O.c1%10ccc2c(c1)OCO2.C5(=O)CCC6=O.CO5.O67.C9%10.O8C |
CHEMBL1371036 | CC1CCN(C2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 | [C][C][C][C][N][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O][C][C][Ring2][Ring1][Branch1] | C14CC(=O)N5C1=O.c15ccc(Cl)c(Cl)c1.CC1CCN4CC1 |
CHEMBL1371037 | Cc1cc2c(cc1S(=O)(=O)CCC(=O)N(C)Cc1ccccc1)OCC(=O)N2 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch2] | Cc1cc2c(cc1S(=O)(=O)CCC3=O)OCC(=O)N2.c15ccccc1.N34C.C45 |
CHEMBL1365351 | COc1ccc(N2CCN(C(=O)NCc3ccc(OC)c(OC)c3)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] | c1%11ccc7c8c1.c16ccc%10cc1.N1%10CCN4CC1.C45=O.CO6.N59.C9%11.O7C.O8C |
CHEMBL4930075 | C=CCC(O)(CC=C)CN1CC(=O)N2CC[C@@H](O)C[C@H]2C1=O | [C][=C][C][C][Branch1][C][O][Branch1][Ring2][C][C][=C][C][N][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][N][=O] | N13CC(=O)N2CCC(O)CC2C1=O.C=CCC(O)(C3)CC=C |
CHEMBL1365352 | COc1cccc(-c2c(NC(C)=O)n(C)c3ccccc3c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] | c17c6n(C)c2ccccc2c1=O.c15cccc7c1.C4(C)=O.CO5.N46 |
CHEMBL1365479 | CCn1c(=O)c2sccc2n2c(CCC(=O)Nc3ccc(C(C)C)cc3)nnc12 | [C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=N][N][=C][Ring2][Ring1][O][Ring2][Ring1][Ring1] | n16c(=O)c2sccc2n2c7nnc12.c15ccc8cc1.C7CC4=O.C8(C)C.CC6.N45 |
CHEMBL1365480 | COc1ccc(OCc2nnc(S)n2-c2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=N][N][=C][Branch1][C][S][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c14ccc5cc1.c16nnc(S)n17.c17ccc(C)cc1.CO4.O35.C36 |
CHEMBL4937702 | C[C@H](NCC1(c2c(F)cccc2F)CC1)c1cnn(C)c1 | [C][C@H1][Branch2][Ring1][=Branch1][N][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c17c(F)cccc1F.c16cnn(C)c1.C157CC1.CC36.N34.C45 |
CHEMBL4937703 | COCCCn1c(COc2ccc(OC)cc2)n[nH]c1=O | [C][O][C][C][C][N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][NH1][C][Ring1][#C][=O] | n17c8n[nH]c1=O.c15ccc6cc1.C3CC7.CO3.C48.O45.O6C |
CHEMBL4937704 | COC(=O)c1coc([C@H](CO)NC(=O)C(C)(C)C)n1 | [C][O][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][Ring1][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#C] | c15coc6n1.C3(=O)C(C)(C)C.C46CO.C25=O.CO2.N34 |
CHEMBL4937706 | CCN(Cc1ccncc1)[C@@H](C(=O)O)c1ccc(OC(C)C)cc1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c18ccc3cc1.c17ccncc1.C68C(=O)O.N456.C2(C)C.CC4.C57.O23 |
CHEMBL1365482 | Nc1ccc(N=Nc2ccccc2)c2cccnc12 | [N][C][=C][C][=C][Branch1][O][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring2][Ring1][C][Ring1][=Branch1] | Nc1ccc(N=Nc2ccccc2)c2cccnc12 |
CHEMBL1365483 | Cc1ccc(-c2nnn3c2nc(NCc2ccc4c(c2)OCO4)c2ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][C][N][=N][N][C][=Ring1][Branch1][N][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C] | c18nnn2c1nc6c1ccccc12.c17ccc2c(c1)OCO2.Cc1ccc8cc1.N56.C57 |
CHEMBL1365484 | c1ccc2cc(OCCCn3ccnc3)ccc2c1 | [C][=C][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c1ccc2cc5ccc2c1.n16ccnc1.C4CC6.O45 |
CHEMBL1365495 | CCOC(=O)c1cc(-c2cccs2)nc2onc(C)c12 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#C][=Ring1][=Branch1] | c15cc6nc2onc(C)c12.c16cccs1.C35=O.CC4.O34 |
CHEMBL4937777 | O=S(=O)(Cc1ccccc1)NCC1(CCO)CCCCC1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][Ring2][C][C][O][C][C][C][C][C][Ring1][=Branch2] | C145CCCCC1.c16ccccc1.O=S3(=O)C6.C5CO.N23.C24 |
CHEMBL4937778 | CC(C)(C)n1ncnc1CN1CCC[C@H](CN2CCOCC2)C1 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C][N][C][C][C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=N] | N13CCCC7C1.n15ncnc16.N14CCOCC1.CC5(C)C.C36.C47 |
CHEMBL4937779 | Cc1cccn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)c(O)nc12 | [C][C][=C][C][=C][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][O][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cc1cccn2c(=O)c6c(O)nc12.c17ccc(Cl)cc1.C46=O.N45.C57 |
CHEMBL4937780 | CC(=O)c1sc(NC(=O)[C@H](C)n2nc(C3CC3)ccc2=O)nc1C | [C][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][Ring1][=Branch2][=O][=N][C][=Ring2][Ring1][Ring2][C] | n17nc8ccc1=O.c16sc5nc1C.C4(=O)C7C.CC6=O.C18CC1.N45 |
CHEMBL1365614 | COc1ccc(C)cc1NC(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1cccc2cccnc12.c15ccc(C)cc17.c19ccc8cc1.C49=O.CO5.N47.N68 |
CHEMBL1365615 | O=c1oc2cc(O)ccc2cc1-c1nnc(Nc2ccccc2F)s1 | [O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=N][N][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=N] | O=c1oc2cc(O)ccc2cc15.c14ccccc1F.c15nnc3s1.N34 |
CHEMBL1365616 | COc1cccc(Cn2c(=O)c(C)nc3cnc(OC)nc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=N][C][=C][N][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][Ring1][=C][=C][Ring2][Ring1][Branch1] | n16c(=O)c(C)nc2cnc4nc21.c15cccc7c1.CO5.C67.O4C |
CHEMBL1365617 | COc1ccccc1NC(=O)COc1ccc(Br)cc1CNCCCN1CCOCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc(Br)cc1%10.c14ccccc19.N18CCOCC1.C2(=O)C3.C7CC8.CO4.N29.O35.C6%10.N67 |
CHEMBL4937833 | CCOC1CC(O)(CNC(=O)Cc2ccsc2)C1 | [C][C][O][C][C][C][Branch1][C][O][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][#C] | C15CC7(O)C1.c18ccsc1.C3(=O)C8.CC4.O45.C67.N36 |
CHEMBL4937834 | C[C@H]1c2cc(F)ccc2CCN1C(=O)NCCCC(=O)N(C)C | [C][C@H1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | CC1c2cc(F)ccc2CCN13.C6CCC5=O.C34=O.N5(C)C.N46 |
CHEMBL4937835 | CC(C)N1C[C@H](Oc2ccccc2)[C@@H]1C1CCN(C(=O)CC2CCN(C)CC2)CC1 | [C][C][Branch1][C][C][N][C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | C18CCN3CC1.C17CCN(C)CC1.N16CC4C18.c15ccccc1.C3(=O)C7.CC6C.O45 |
CHEMBL4937836 | COc1cccc(N2CCN(C(=O)c3ccc(C)nc3C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][#Branch2][N][C][C][N][Branch2][Ring2][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][C][C][Ring2][Rin... | c19ccc(C)nc1%12.c16cccc8c1.N18CCN5CC1.C1%12CCN7CC1.c1%10ccc%11cc1.C%11(F)(F)F.C59=O.CO6.C7%10 |
CHEMBL4937837 | Cc1ccc(S(=O)(=O)c2ncccc2CNCCCO)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S(=O)(=O)c2ncccc25)cc1.C4CCO.C35.N34 |
CHEMBL4937838 | Cc1cc(S(=O)(=O)O)c(N)cc1C(C)C | [C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch1][C][N][C][=C][Ring1][O][C][Branch1][C][C][C] | Cc1cc(S(=O)(=O)O)c(N)cc12.C2(C)C |
CHEMBL1365619 | Cc1ccc(C(=O)c2c[nH]nc2-c2ccccc2O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc3cc1.c15ccccc1O.c14c[nH]nc15.C34=O |
CHEMBL1164748 | Clc1ncnc2c1ncn2[C@H]1C[C@H]2CC[C@@H]1C2 | [Cl][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1] | Clc1ncnc2c1ncn23.C13CC2CCC1C2 |
CHEMBL4937902 | COCCCNC(=O)[C@H](C)n1ccc(C(F)(F)F)cc1=O | [C][O][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Ring1][#Branch2][=O] | n15ccc6cc1=O.C2(=O)C5C.C3CC4.C6(F)(F)F.CO3.N24 |
CHEMBL4937903 | Cc1ccccc1Cn1cccc1CNS(=O)(=O)c1ccc(C2CCCCC2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N] | S4(=O)(=O)c1ccc8cc1.Cc1ccccc17.n15cccc16.C18CCCCC1.C57.C36.N34 |
CHEMBL4937904 | Cc1cc(C)c(C(=O)N2CCC(NC(=O)c3ccncc3)CC2)[nH]1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C][NH1][Ring2][Ring1][#Branch1] | Cc1cc(C)c7[nH]1.N14CCC6CC1.c18ccncc1.C47=O.C58=O.N56 |
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