ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1790805 | CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CC[C@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O)C(=O)O)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][... | C2(=O)C9CCC(=O)O.C4(=O)CCC%10C(=O)O.CCC(C)C8C(=O)O.c13ccc7cc1.C5(=O)C%11C3.O7P(=O)(O)O.C6(C)=O.N28.N49.N5%10.N6%11 |
CHEMBL1309972 | COc1cccc(C(=O)Nc2nnc(S(=O)(=O)N(C)Cc3ccccc3)s2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P][=C][Ring2][Ring1][#Branch2] | c18nnc(S7(=O)=O)s1.c15cccc9c1.c1%10ccccc1.C49=O.N67C.CO5.N48.C6%10 |
CHEMBL1309973 | CSc1ncccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c18ncccc17.C5C4=O.C37=O.CS8.O35.N46 |
CHEMBL4943670 | CN(C)c1cccc(CNc2ccc(C(F)(F)F)nn2)n1 | [C][N][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][#Branch2][=N][Ring2][Ring1][C] | c14cccc6n1.c15ccc7nn1.C7(F)(F)F.CN4C.C36.N35 |
CHEMBL4943671 | Cc1ccc2nonc2c1S(=O)(=O)NCc1cnn(C)c1 | [C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | Cc1ccc2nonc2c1S4(=O)=O.c15cnn(C)c1.N34.C35 |
CHEMBL1305095 | O=C(Nc1ccc(F)c(F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C] | S5(=O)(=O)c1cccc2nonc12.c16ccc(F)c(F)c1.C17CCN5CC1.O=C47.N46 |
CHEMBL1305097 | Cn1c(=O)cc(OCC(=O)NCCc2ccc(Cl)cc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | Cn1c(=O)cc5c2ccccc21.c17ccc(Cl)cc1.C4C3=O.C6C7.O45.N36 |
CHEMBL1305098 | O=C1COc2ccc(C(=O)COC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2N1 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=N][N][Ring2][Ring1][P] | O=C1COc2ccc8cc2N1.c19ccc(S7(=O)=O)cc1.N17CCOCC1.C5(=O)CC9.C8(=O)C6.O56 |
CHEMBL4943732 | COc1ncccc1CN(CCC(N)=O)c1ccc(F)cc1 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c12ncccc16.c15ccc(F)cc1.C4CC(N)=O.N345.CO2.C36 |
CHEMBL4943733 | C#CCN(CC=C)C(=O)[C@H]1CCC(=O)N(Cc2ccccn2)C1 | [C][#C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | C16CCC(=O)N7C1.c18ccccn1.C#CC4.N345.C5C=C.C36=O.C78 |
CHEMBL4943734 | CCc1cnc(N[C@@H](CC)c2ncccc2C)nc1 | [C][C][C][=C][N][=C][Branch1][S][N][C@@H1][Branch1][Ring1][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Ring1][P] | c16cnc4nc1.c15ncccc1C.C35CC.CC6.N34 |
CHEMBL4943735 | Cc1nc2ccc(N(C)Cc3csc(-c4ncccn4)n3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1] | Cc1nc2ccc6cc2s1.c17csc8n1.c18ncccn1.N56C.C57 |
CHEMBL4943737 | COc1cc(S(=O)(=O)Nc2ccccc2N(C)C)sn1 | [C][O][C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][S][N][=Ring2][Ring1][C] | c13cc(S4(=O)=O)sn1.c15ccccc16.N6(C)C.CO3.N45 |
CHEMBL1305233 | Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.Cc1ccc5cc1.C46=O.N45 |
CHEMBL1305234 | CCCCNC(=O)CCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O | [C][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=O] | n15c(=O)c2ccccc2n6c1=O.c17ccc(Cl)cc1.C3(=O)CC5.CCCC4.N34.C67 |
CHEMBL1307124 | NC(S)=NNc1ccc(Cl)c(Cl)c1 | [N][C][Branch1][C][S][=N][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | NC(S)=NNc1ccc(Cl)c(Cl)c1 |
CHEMBL4943821 | COc1ccccc1CNCCc1nc(C)c(C)s1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c12ccccc16.c15nc(C)c(C)s1.C4C5.CO2.C36.N34 |
CHEMBL4943822 | O=C(c1ccc2ncccc2c1)N1CC(c2noc([C@@H]3CCCN3CC3CC3)n2)C1 | [O][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][Branch2][Ring1][#Branch1][C][=N][O][C][Branch1][=C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][=C][C][Ring2][Ring1][C] | c16ccc2ncccc2c1.c19noc8n1.C18CCCN15.N14CC9C1.O=C46.C17CC1.C57 |
CHEMBL1307125 | CCC(=O)Oc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 | [C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=N][=O][C][=C][Ring2][Ring1][#Branch2] | c17ccc2c(c1)C(=O)N9C2=O.c16ccc8cc1.C19CCCCC1.CCC4=O.C58=O.O46.N57 |
CHEMBL1307253 | Cc1cc(Cl)c(OCCCN(C)C)c(Br)c1 | [C][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch2][O][C][C][C][N][Branch1][C][C][C][C][Branch1][C][Br][=C][Ring1][#C] | Cc1cc(Cl)c3c(Br)c1.C2CC4.N4(C)C.O23 |
CHEMBL1307255 | CCc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc(=O)n(C)n2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][N][Ring1][=N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][Ring2][Ring1][=N] | c17ccc(C2c3[nH]c4ccccc4c3CCN25)cc1.c16ccc(=O)n(C)n1.C56=O.CC7 |
CHEMBL4943897 | Cc1onc(N)c1S(=O)(=O)NC1CCC(C(F)(F)F)CC1 | [C][C][O][N][=C][Branch1][C][N][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2] | Cc1onc(N)c1S2(=O)=O.C13CCC4CC1.C4(F)(F)F.N23 |
CHEMBL1307256 | Cc1c(NC(=O)c2ccc3ncccc3c2)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch2][C] | c16ccc2ncccc2c1.Cc1c5c(=O)n7n1C.c17ccccc1.C46=O.N45 |
CHEMBL1307257 | CCC(Oc1ccc(C)cc1)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C | [C][C][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | c16ccc2c(c1)n(C)c(=O)n2C.c15ccc(C)cc1.CCC4C3=O.O45.N36 |
CHEMBL1307259 | O=C1CCCN1c1ccc(Br)cc1 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c12ccc(Br)cc1.O=C1CCCN12 |
CHEMBL1171163 | CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3cnn(C)c3)sc12 | [C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][C][Ring2][Ring1][Ring2][=Ring1][=C] | c19ccc6c2nc8sc12.c1%10cnn(C)c1.N479.C4(C)=O.C5%10=O.CC7.O6C.N58 |
CHEMBL1171282 | Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12 | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1... | Cc1ccc7cc1C#Cc1cnc2ccccn12.c16cc8cc9c1.N15CCN(C)CC1.C9(F)(F)F.C47=O.N46.C58 |
CHEMBL4944448 | Cc1ncn(-c2ccc(NC(=O)C3(C)COC3)cc2)c1C | [C][C][N][=C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][=C][C][=Ring2][Ring1][Ring1][C] | Cc1ncn7c1C.c17ccc5cc1.C16(C)COC1.C46=O.N45 |
CHEMBL1171339 | O=C(Nc1cc(Cl)cc(Cl)c1)N1CCOCC1 | [O][=C][Branch1][S][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(Cl)cc(Cl)c1.N13CCOCC1.O=C23.N24 |
CHEMBL1876972 | O=C(O)CCC1(C(=O)O)CCC(=O)c2ccccc21 | [O][=C][Branch1][C][O][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | O=C(O)CCC1(C(=O)O)CCC(=O)c2ccccc21 |
CHEMBL1876974 | CN(CCCN1CCOCC1)Cc1nc(-c2ccccc2)no1 | [C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | N14CCOCC1.c16nc7no1.c17ccccc1.C3CC4.CN35.C56 |
CHEMBL1790806 | CC[C@@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1)C(=O)O | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][Branch1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][C]... | C18CCC(=O)NC9C(=O)N1.C3(=O)C7CCC(=O)O.CCC(C)C6C(=O)O.c1%10ccc5cc1.O5P(=O)(O)O.C48=O.N36.N47.C9%10 |
CHEMBL1310236 | COc1cc(/C=C/c2cc(C(=O)O)c3ccccc3n2)cc(OC)c1O | [C][O][C][=C][C][Branch2][Ring1][Branch2][/C][=C][/C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O] | C=7c1cc6c2ccccc2n1.c14cc(C=7)cc5c1O.C6(=O)O.CO4.O5C |
CHEMBL1310237 | Cc1ccc(Cl)cc1N(CC(=O)NCc1ccccc1)S(C)(=O)=O | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccc(Cl)cc16.c17ccccc1.C3C2=O.S5(C)(=O)=O.N356.N24.C47 |
CHEMBL4945147 | CCC1(C)CN(C(=O)NCc2nnc(C3CC3)s2)C1 | [C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring1][P] | C18(C)CN4C1.c17nnc9s1.C45=O.C19CC1.CC8.N56.C67 |
CHEMBL4945148 | COc1ccc(CNC(=O)CN2CCN(C(=O)Nc3ccccc3)CC2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][O] | N1%10CCN5CC1=O.c17ccc%11cc1.c19ccccc1.C4(=O)C%10.C56=O.CO7.C8%11.N48.N69 |
CHEMBL4945149 | C1CCC(C2CCCCC2NC2CC2)CC1 | [C][C][C][C][Branch1][#C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Ring1][Ring1][C][C][Ring1][S] | C1CCC(C2CCCCC23)CC1.C14CC1.N34 |
CHEMBL1310238 | Cc1cc(C)n(-c2cc(C)c(C)cc2Br)n1 | [C][C][C][=C][Branch1][C][C][N][Branch1][S][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Br][N][=Ring1][#C] | c13cc(C)c(C)cc1Br.Cc1cc(C)n3n1 |
CHEMBL3353829 | CCn1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][N][=C][Ring1][S][Ring2][Ring1][#Branch1] | n15c2ccccc2c2nnc7nc21.c16ccccc1C#N.CC5.S47.C46 |
CHEMBL1305101 | Cc1ccc(S(=O)(=O)Cn2nnnc2C(CC(C)C)N2CCN(c3ccccc3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][N][N][=N][N][=C][Ring1][Branch1][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][S] | Cc1ccc(S(=O)(=O)C6)cc1.N14CCN5CC1.n16nnnc17.C47CC(C)C.c15ccccc1 |
CHEMBL1305102 | O=C(NCC1CCCO1)c1ccc(COc2ccc(F)cc2)o1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C] | c15ccc(F)cc1.c17ccc9o1.C18CCCO1.O=C37.N36.C68.C49.O45 |
CHEMBL4945171 | O=C(N[C@H](C(=O)O)c1ccccc1)c1n[nH]c2ccccc12 | [O][=C][Branch2][Ring1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.c16ccccc1.C46C(=O)O.O=C35.N34 |
CHEMBL4945172 | O=C1C(N2C(=O)[C@H]3CCCN3C2=O)CCN1c1ccccc1 | [O][=C][C][Branch1][P][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14C(=O)C2CCCN2C1=O.O=C1C4CCN15.c15ccccc1 |
CHEMBL1305103 | COc1cc2c(cc1OC)CN(C(S)=Nc1ccc(C)cc1C)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][C][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][Branch1] | c13cc2c(cc14)CN(C(S)=Nc1ccc(C)cc1C)CC2.CO3.O4C |
CHEMBL1305104 | Cc1noc(C)c1COC(=O)C1(c2cccc(F)c2)CCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] | Cc1noc(C)c16.c17cccc(F)c1.C157CCCC1.C35=O.C46.O34 |
CHEMBL1305105 | Oc1nc(CSc2nc3ccccc3s2)nc2cc(Cl)ccc12 | [O][C][=N][C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Oc1nc5nc2cc(Cl)ccc12.c16nc2ccccc2s1.C45.S46 |
CHEMBL1305106 | Cc1cc(N)n(-c2ncnc3scc(-c4ccc(Cl)cc4)c23)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][O][C][=N][C][=N][C][S][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][S][=Ring1][N][N][=Ring2][Ring1][=Branch1] | c15ncnc2scc6c12.Cc1cc(N)n5n1.c16ccc(Cl)cc1 |
CHEMBL4945338 | FC(F)COc1ccccc1NCC[C@H]1CCCO1 | [F][C][Branch1][C][F][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C@H1][C][C][C][O][Ring1][Branch1] | c13ccccc15.C16CCCO1.FC(F)C2.C4C6.O23.N45 |
CHEMBL4945339 | Cc1cc(C(=O)N2CCN(Cc3cc4ccccc4o3)CC2)ncn1 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][S][=N][C][=N][Ring2][Ring1][Branch2] | c18cc2ccccc2o1.Cc1cc7ncn1.N15CCN6CC1.C57=O.C68 |
CHEMBL4945340 | CC(C)CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring2][=O] | n15c(=O)c2ccccc2n6c1=O.CC(C)CC5.C14CCCC1.C6C3=O.N34 |
CHEMBL4945342 | COc1ccc(-c2nnc(C)o2)cc1NC(=O)Cc1cc(C)no1 | [C][O][C][=C][C][=C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c14ccc7cc15.c17nnc(C)o1.c16cc(C)no1.C3(=O)C6.CO4.N35 |
CHEMBL4945343 | CCCC(CCC)NC(=O)c1cncn1-c1cccc(-c2cc(Cl)ccc2OC)c1 | [C][C][C][C][Branch1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][Ring1][#C] | c18cc(Cl)ccc14.CCCC5CCC.c17cccc8c1.c16cncn17.C36=O.N35.O4C |
CHEMBL4945344 | c1c[nH]c(Cn2cc(-c3ccc(-c4cc[nH]n4)s3)nn2)n1 | [C][=C][NH1][C][Branch2][Ring1][O][C][N][C][=C][Branch1][P][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][S][Ring1][#Branch2][N][=N][Ring1][#C][=N][Ring2][Ring1][Branch1] | n15cc7nn1.c17ccc8s1.c1c[nH]c6n1.c18cc[nH]n1.C56 |
CHEMBL4945345 | CN(C[C@@H]1CCCO1)C(=O)c1ccc(OCC(F)(F)F)nc1 | [C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c16ccc4nc1.C17CCCO1.C3C(F)(F)F.CN25.C26=O.C57.O34 |
CHEMBL1305107 | CN(CC1CCOCC1)C(=O)CC1C(=O)NCCN1Cc1cccc(F)c1 | [C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C15C(=O)NCCN14.c17cccc(F)c1.C16CCOCC1.C2(=O)C5.CN23.C36.C47 |
CHEMBL1305109 | CCCc1cc2c(cc1NC(=O)c1ccccc1F)OCO2 | [C][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][O][Ring1][P] | c16cc2c(cc14)OCO2.c15ccccc1F.CCC6.C35=O.N34 |
CHEMBL1307132 | CCOC(CCn1ccc(O)c(Cc2ccc(Cl)cc2)c1=O)OCC | [C][C][O][C][Branch2][Ring1][=N][C][C][N][C][=C][C][Branch1][C][O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][#C][=O][O][C][C] | n17ccc(O)c8c1=O.c19ccc(Cl)cc1.C45CC7.CC3.O34.C89.O56.C6C |
CHEMBL4945367 | O=C1C[C@H](c2nc(-c3ccccc3)no2)C2(CCCC2)O1 | [O][=C][C][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][O][Ring2][Ring1][Ring2] | O=C1CC4C2(CCCC2)O1.c14nc5no1.c15ccccc1 |
CHEMBL4945368 | CCn1cnnc1C(C)NC(=O)CCN1C[C@@H](C)O[C@@H](C)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2] | N14CC(C)OC(C)C1.n15cnnc16.C2(=O)CC4.C36C.CC5.N23 |
CHEMBL4945369 | Cc1cc(C(=O)N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)sc1C | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][S][C][=Ring2][Ring1][Branch1][C] | N14CCC(O)(C2CCOCC2)C(C)C1.Cc1cc5sc1C.C45=O |
CHEMBL1307263 | CC(C)COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][P] | C5(CC(C)C)C(=O)O.c14ccc6cc1.CC(C)C3.C26=O.O34.N25 |
CHEMBL1307265 | CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(C)cc23)CC(c2ccccc2)CC1=O | [C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch1][N][C][C][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][O][Ring1][#Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch2][=O] | CCC(=O)C1=C(N4)CC6CC1=O.c15c(C)[nH]c2ccc(C)cc12.c16ccccc1.C4C5 |
CHEMBL4945391 | Cc1cc(=O)[nH]c(N2CCCCCC2)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][=C] | Cc1cc(=O)[nH]c3n1.N13CCCCCC1 |
CHEMBL4945392 | O=C(NC[C@H](O)c1ccc(-c2ccsc2)cc1)c1ccc(Cl)s1 | [O][=C][Branch2][Ring1][Branch2][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] | c16ccc7cc1.c15ccc(Cl)s1.c17ccsc1.C4C6O.O=C35.N34 |
CHEMBL4945393 | Cc1cccc2c1c(-c1cccc(C(=O)N[C@H]3CCN(C)C3=O)c1)nn2C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring1][S][=N][N][Ring2][Ring1][Branch1][C] | Cc1cccc2c1c7nn2C.c17cccc6c1.C15CCN(C)C1=O.C46=O.N45 |
CHEMBL4945394 | O=C(c1cc(-c2ccco2)n[nH]1)N1CCN(c2ccccc2)CC1 | [O][=C][Branch1][P][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | N13CCN4CC1.c15cc6n[nH]1.c14ccccc1.c16ccco1.O=C35 |
CHEMBL4945395 | O=C(NCc1ccccc1Cl)c1ccc(-c2noc(C3CCCC3)n2)cc1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][P][C][=N][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring1][S] | c17ccccc1Cl.c16ccc9cc1.c19noc8n1.C18CCCC1.O=C46.N45.C57 |
CHEMBL1307266 | COC(=O)c1ccc(COC(=O)CNC(=O)CNC(=O)c2ccc(C)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c1%11ccc4cc1.c1%12ccc(C)cc1.C5(=O)C9.C6(=O)C%10.C3%11=O.C7%12=O.CO3.C84.O58.N69.N7%10 |
CHEMBL1307267 | CN(C)c1nnc(-c2ccc(Cl)cc2)o1 | [C][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | c14ccc(Cl)cc1.c13nnc4o1.CN3C |
CHEMBL1876932 | CCOC(=O)c1ccc[n+]([O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1] | c14ccc[n+]([O-])c1.C24=O.CC3.O23 |
CHEMBL1170376 | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc3c(c2C)OC(=O)C(n2cc(-c4c[nH]c5ccccc45)nn2)C3)OC1(C)C | [C][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][S][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=N][Ring1][=C][C][Ring2][Ring... | c18ccc2c(c1C)OC(=O)C9C2.C17C(O)C(O)C6OC1(C)C.c1%10c[nH]c2ccccc12.n19cc%10nn1.CO7.O68 |
CHEMBL1171789 | CC(NC(=O)c1cc(C(=O)c2ccc(F)cc2F)c[nH]1)C(C)(C)O | [C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][NH1][Ring1][#C][C][Branch1][C][C][Branch1][C][C][O] | c17ccc(F)cc1F.CC4C(C)(C)O.c15cc6c[nH]1.C35=O.C67=O.N34 |
CHEMBL1165597 | CC(=O)c1ccc(OCCCN2CCN(Cc3ccccc3Cl)CC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | c18ccc5cc1.N16CCN7CC1.c19ccccc1Cl.C4CC6.CC8=O.O45.C79 |
CHEMBL4945422 | COc1ccc(NC(=O)OCC(F)(F)F)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring1][P] | c15ccc7c6c1.C4C(F)(F)F.C23=O.CO5.N37.O24.O6C |
CHEMBL4945423 | COc1ccccc1CNC(=O)c1cc2n(n1)CCCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][O][Ring1][#Branch1] | c16cc2n(n1)CCCO2.c14ccccc17.C36=O.CO4.C57.N35 |
CHEMBL1171553 | COc1ccc2cc(Cn3cc(-c4ccccc4)nn3)c(Cl)nc2c1 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][Branch1][C][Cl][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2cc7c(Cl)nc2c1.n16cc8nn1.c18ccccc1.CO5.C67 |
CHEMBL1215786 | C=C(C)[C@@H]1CC[C@]2(COC(=O)CC[n+]3ccc(N(C)C)cc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC[n+]6ccc(N(C)C)cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | [C][=C][Branch1][C][C][C@@H1][C][C][C@][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][N+1][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C@][Branch1][C][C][C@H1][Branch2][Branch1][=Branch2][C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch2][Ring1][#Branch1][O][C][=Branch... | C=C(C)C1CCC2%13CCC3(C)C(CCC4C5(C)CCC%10C(C)(C)C5CCC43C)C12.C7(=O)CC[n+]1ccc%11cc1.C8(=O)CC[n+]1ccc%12cc1.N%11(C)C.N%12(C)C.C9%13.O79.O8%10 |
CHEMBL1215824 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OCC(O)CNCCCc2ccccc2)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@]1(C)O | [C][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Ring1][#Branch2][O][C@][Branch1][C][C][Branch2][Ring1][Ring2][O][C][C][Branch1][C][O][C][N][C][C][C][... | C1%10OC(=O)C(C)C(=O)C(C)C6C3(C)CC(C)NC(=O)C(C)C(O)C1(C)O.C15OC(C)CC9C1O.c1%11ccccc1.C4C(O)C7.C8CC%11.N9(C)C.CC%10.O56.O34.N78 |
CHEMBL1310403 | CCOC(=O)c1nnc2cc(-c3ccc(Br)cc3)nn2c1C | [C][C][O][C][=Branch1][C][=O][C][N][=N][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=Ring1][S][C] | c16nnc2cc7nn2c1C.c17ccc(Br)cc1.C46=O.CC5.O45 |
CHEMBL1310404 | Cc1c(CC(=O)NCC(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12 | [C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][N][Ring1][#C] | Cc1c7c(=O)oc2cc3occ8c3cc12.c18ccccc1.C7C5=O.C6C(=O)O.N56 |
CHEMBL1310405 | COC(=O)c1c(-c2ccccc2)c[nH]c1C | [C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][C][=Ring1][O][C] | c14c5c[nH]c1C.c15ccccc1.C34=O.CO3 |
CHEMBL4945537 | CN(C)C(=O)N1CCN(C(=O)c2ccncc2F)C(C)(C)C1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][Branch1][C][C][C][Ring1][P] | N14CCN5C(C)(C)C1.c16ccncc1F.CN3C.C34=O.C56=O |
CHEMBL1310406 | CCOC(=O)C(Cc1ccccc1)NC(=O)CCc1nnc2ccc(N3CCCC3)nn12 | [C][C][O][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][=C][Ring1][O] | c19nnc2ccc8nn12.C4(=O)C7C%10.c1%10ccccc1.C5(=O)CC9.N18CCCC1.CC6.O46.N57 |
CHEMBL1310408 | O=C(OC1CN2CCC1CC2)C(CO)(c1ccccc1)c1ccccc1 | [O][=C][Branch1][=C][O][C][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CN2CCC1CC2.O=C3C56CO.c15ccccc1.c16ccccc1.O34 |
CHEMBL1310413 | Cn1c(S)nnc1CCNC(=O)c1ccc(Cl)cc1 | [C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cn1c5nnc1S.c14ccc(Cl)cc1.C5C3.C24=O.N23 |
CHEMBL4945550 | COc1cccc(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)n1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | C17CC1C1CCCCC1.c15cccc8n1.C34=O.CO5.C68.N36.N47 |
CHEMBL4945551 | O=C(O)[C@H]1CCCN(C(=O)C2Cc3ccccc3C2)C1 | [O][=C][Branch1][C][O][C@H1][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][P] | C16Cc2ccccc2C1.C15CCCN4C1.O=C5O.C46=O |
CHEMBL1310414 | CN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2ccccc2)CC1 | [C][N][C][C][N][Branch2][Ring2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][Branch1][Ring1][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][N] | C5(C#N)S(=O)(=O)c1ccccc1.c14nc2ccccc2nc15.CN1CCN4CC1 |
CHEMBL1305110 | CC1CCCCN1CC(=O)Nc1ccc2c(c1)OC(F)(F)O2 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][O][Ring1][Branch2] | c15ccc2c(c1)OC(F)(F)O2.CC1CCCCN14.C4C3=O.N35 |
CHEMBL1305111 | CCOc1ccc(NC(=NCc2ccc3c(c2)OCO3)SC2CC(=O)N(c3ccccc3)C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][=N][N][C][=Branch2][Ring1][C][=N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][P] | c17ccc2c(c1)OCO2.C19CC(=O)N8C1=O.c15ccc6cc1.N6C(=NC7)S9.c18ccccc1.CC4.O45 |
CHEMBL1305112 | N=C1C(=O)OCC1c1ccccc1NC(=O)c1ccccc1 | [N][=C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N=C1C(=O)OCC15.c15ccccc13.c14ccccc1.C24=O.N23 |
CHEMBL1305113 | Cc1noc(C)c1CSc1ncnc2sc(C)c(C)c12 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][S][C][=N][C][=N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][O][=Ring1][#Branch1] | c15ncnc2sc(C)c(C)c12.Cc1noc(C)c14.C34.S35 |
CHEMBL1305115 | Cc1cc(C)cc(NC(=O)CSCc2cnn(-c3ccccc3)c2-n2cccc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][=C][C][=C][Ring1][Branch1][=C][Ring2][Ring1][=N] | Cc1cc7cc(C)c1.c18cnn%10c19.c1%10ccccc1.n19cccc1.C4(=O)C5.N47.S56.C68 |
CHEMBL1305116 | O=C(NCc1ccccc1Cl)C1CCCO1 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][O][Ring1][Branch1] | c15ccccc1Cl.C14CCCO1.O=C24.N23.C35 |
CHEMBL1305117 | COc1ccc(Nc2[nH]nc(N)c2C(N)=O)cc1 | [C][O][C][=C][C][=C][Branch1][P][N][C][NH1][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S] | c13ccc5cc1.c14[nH]nc(N)c16.C6(N)=O.CO3.N45 |
CHEMBL1305119 | CNC(=O)Oc1ccc2ncccc2c1 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ncccc2c1.C34=O.CN4.O35 |
CHEMBL1307274 | C=CCn1c(C#N)c(N)sc1=N | [C][=C][C][N][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][S][C][Ring1][Branch2][=N] | n12c(C#N)c(N)sc1=N.C=CC2 |
CHEMBL1307277 | COc1cccc(/C=C2\SC(=S)N(N3C(=O)CCCC3=O)C2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][/C][=C][\S][C][=Branch1][C][=S][N][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][=O][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | C1=5SC(=S)N(N2C(=O)CCCC2=O)C1=O.c14cccc(C=5)c1.CO4 |
CHEMBL4945628 | C[C@]1(O)CCN(Cc2ccccc2-c2ccco2)C[C@@H]1O | [C][C@][Branch1][C][O][C][C][N][Branch1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C@@H1][Ring2][Ring1][Ring1][O] | CC1(O)CCN3CC1O.c14ccccc15.c15ccco1.C34 |
CHEMBL4945629 | Cn1cc([C@]2(C)NC(=O)N(Cc3ncc(C(C)(C)C)o3)C2=O)cn1 | [C][N][C][=C][Branch2][Ring2][Ring2][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][Ring1][P][=O][C][=N][Ring2][Ring1][#Branch1] | C17(C)NC(=O)N4C1=O.Cn1cc7cn1.c15ncc6o1.C6(C)(C)C.C45 |
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