ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941180 | CC1CN(c2ccc(F)cc2C#N)CC1N1CCOCC1 | [C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N][C][C][Ring1][=C][N][C][C][O][C][C][Ring1][=Branch1] | c13ccc(F)cc1C#N.CC1CN3CC14.N14CCOCC1 |
CHEMBL4941181 | CCN(CC)CCN(CC(O)COCc1ccc2c(c1)OCO2)CC(O)COCc1ccc2c(c1)OCO2 | [C][C][N][Branch1][Ring1][C][C][C][C][N][Branch2][Ring1][Branch2][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccc2c(c1)OCO2.C%14C(O)C3.C4C(O)C8.N%10%11%12.C%12C%13.N%13%144.CC%10.C%11C.O37.C75.O89.C96 |
CHEMBL1370473 | CCOc1ccccc1-c1nc(C(N)=O)c2nc(O)n(-c3ccc(F)cc3)c2n1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][N][=C][Branch1][C][O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | c18nc6c2nc(O)n7c2n1.c15ccccc18.c17ccc(F)cc1.C6(N)=O.CC4.O45 |
CHEMBL1370474 | O=S(=O)(NC(=Nc1ccc(F)cc1F)c1ccccc1)c1ccc(Br)cc1 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][=Branch1][=C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | N2C(=Nc1ccc(F)cc1F)c1ccccc1.O=S2(=O)c1ccc(Br)cc1 |
CHEMBL1370476 | CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ncccn1 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c15ncccn1.CC3C2=O.O34.N25 |
CHEMBL1370478 | CCOC(=O)c1ccc(NC(=O)CCn2c(=O)oc3ccccc32)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | n19c(=O)oc2ccccc21.c18ccc7cc1.C5(=O)CC9.C48=O.CC6.O46.N57 |
CHEMBL4941187 | O=C(NCCN1CCCC1)Nc1cccc(-c2cscn2)c1 | [O][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.N16CCCC1.c18cscn1.O=C34.C5C6.N35.N47 |
CHEMBL4941188 | COCCNC(=O)[C@H]1CCCN(C2CCN(c3ccc4ccccc4n3)CC2)C1 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][C][Ring1][S][C][Ring2][Ring1][=Branch1] | c18ccc2ccccc2n1.C1%10CCCN9C1.C19CCN8CC1.C6C7.C5%10=O.CO6.N57 |
CHEMBL4941189 | Cc1cc(C(=O)N2CC3OCCN(Cc4ccccc4)C3C2)[nH]n1 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring1][S][NH1][N][=Ring2][Ring1][#Branch1] | N15CC2OCCN6C2C1.Cc1cc7[nH]n1.c18ccccc1.C57=O.C68 |
CHEMBL4941190 | COCCN(CC(=O)Nc1cccc2[nH]ccc12)C(=O)OC(C)(C)C | [C][O][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c1%10cccc2[nH]ccc12.C9C4=O.C7(C)(C)C.C6C8.N589.C35=O.CO6.N4%10.O37 |
CHEMBL1365155 | O=C(CSc1c2c(nc3ccccc13)CCC2)N1CCCC1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=C][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c16c2c(nc3ccccc13)CCC2.N14CCCC1.O=C4C5.S56 |
CHEMBL1365156 | COc1ccccc1N1CCN(c2[nH]cnc3ncnc2-3)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=C][C][NH1][C][=N][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][#C] | c15[nH]cnc2ncnc1-2.c14ccccc16.N16CCN5CC1.CO4 |
CHEMBL1365157 | Cc1ccccc1Nc1c(-c2cccc(Cl)c2)nc2ncccn12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][N][=C][C][=C][N][Ring1][S][Ring1][=Branch1] | c13c5nc2ncccn12.Cc1ccccc14.c15cccc(Cl)c1.N34 |
CHEMBL1365158 | Oc1nc(CSc2nnnn2-c2ccc(Cl)cc2)nc2ccccc12 | [O][C][=N][C][Branch2][Ring1][Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1] | Oc1nc4nc2ccccc12.c15ccc(Cl)cc1.c16nnnn15.C34.S36 |
CHEMBL4941206 | O=C(COc1ncccn1)N1CCCCC1 | [O][=C][Branch1][O][C][O][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14ncccn1.N12CCCCC1.O=C2C3.O34 |
CHEMBL4941207 | CS(=O)(=O)c1ccc(CN2C[C@@H]3C[C@H]2C(=O)NC[C@H]2O[C@H](CCOc4cc(-c5ccccc5)ccc4C(=O)N3)CC[C@@H]2O)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][=Branch2][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][O][C@H1][Branch2][Ring1][=C][C][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][N... | N16CC2CC1C(=O)NCC1OC(CCOc3cc8ccc3C(=O)N2)CCC1O.CS(=O)(=O)c1ccc7cc1.c18ccccc1.C67 |
CHEMBL4941208 | O=C(N[C@@H](Cc1ccccc1)c1ccccc1F)N1CCN(C(=O)N2CCCC2)CC1 | [O][=C][Branch2][Ring1][#Branch1][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=N] | c18ccccc1F.N14CCN5CC1.c19ccccc1.N16CCCC1.C78C9.O=C34.C56=O.N37 |
CHEMBL4941209 | Cc1c(NC(=O)CC[C@@H]2N=C(O)c3ccccc3NC2=O)cnn1C | [C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C@@H1][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][=O][C][=N][N][Ring2][Ring1][#Branch1][C] | C16N=C(O)c2ccccc2NC1=O.Cc1c5cnn1C.C4(=O)CC6.N45 |
CHEMBL4941211 | Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)c1cn(C)cn1 | [C][C][=C][C][Branch1][N][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1] | Cc1cc5ccc16.c14ncccc1C#N.c17cn(C)cn1.C37=O.O45.N36 |
CHEMBL4941212 | Cc1nc(-c2cccc(C)c2F)c2cnn(C)c2n1 | [C][C][=N][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][F][=C][C][=N][N][Branch1][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cc1nc3c2cnn(C)c2n1.c13cccc(C)c1F |
CHEMBL4941213 | COCCCCN1CCN(C(=O)c2cccc(-c3ccc(C)nc3)c2)CC1 | [C][O][C][C][C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1] | N16CCN4CC1.c17cccc8c1.c18ccc(C)nc1.C5CCC6.C47=O.CO5 |
CHEMBL4941214 | C[C@@]1(C(=O)NCc2ccccc2)Cn2cnc(C(=O)N3CCOCC3)c2C(=O)N1C1CC1 | [C][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][N][C][C][C][Ring1][Ring1] | CC17Cn2cnc8c2C(=O)N1%10.c19ccccc1.N15CCOCC1.C47=O.C58=O.C1%10CC1.N46.C69 |
CHEMBL4941215 | CC(=O)N1C[C@H]2CCN(C(=O)c3cc(F)ccc3F)C[C@@]2(CO)C1 | [C][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C@@][Ring1][S][Branch1][Ring1][C][O][C][Ring2][Ring1][Branch1] | N14CC2CCN5CC27C1.c16cc(F)ccc1F.CC4=O.C56=O.C7O |
CHEMBL4941216 | COc1ccccc1S(=O)(=O)N(c1ccc2[nH]ccc2c1)[C@@H](C)CC(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C] | c13ccccc1S5(=O)=O.c16ccc2[nH]ccc2c1.C4(C)CC(C)C.N456.CO3 |
CHEMBL1365159 | COc1ccccc1C(=O)N/C(=C/c1ccco1)C(=O)Nc1ccc(C(=O)O)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/C][=Branch1][=Branch2][=C][/C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | c14ccccc16.c15ccc7cc1.N2C=8C3=O.C=8c1ccco1.C26=O.C7(=O)O.CO4.N35 |
CHEMBL1365160 | COc1cccc(NC(=O)CN(C)C(=O)Cn2c(=O)oc3ccccc32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] | n19c(=O)oc2ccccc21.c16cccc8c1.C4(=O)C7.C5(=O)C9.N57C.CO6.N48 |
CHEMBL1365161 | C[C@@H](C(=O)Nc1ccc2ccccc2c1)[C@@H]1C[C@@]1(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1 | [C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][C][C@@H1][Branch2][Ring1][O][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]... | c16ccc2ccccc2c1.S5(=O)(=O)c1ccc%10cc1.c1%10ccccc1.c19ccccc1.CC7C3=O.C17CC18C.C489.N36.N45 |
CHEMBL1365162 | CC1CCN(C(=O)c2cc(-c3ccccc3O)on2)CC1 | [C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][O][N][=Ring1][N][C][C][Ring2][Ring1][Ring2] | CC1CCN4CC1.c16ccccc1O.c15cc6on1.C45=O |
CHEMBL1161612 | CCC(Oc1ccc2cc(Br)ccc2c1)C(=O)OC1CC2CCC(C1)N2C | [C][C][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C] | c16ccc2cc(Br)ccc2c1.C15CC2CCC(C1)N2C.CCC4C3=O.O46.O35 |
CHEMBL4941232 | O=C(c1ccncc1Cl)N1CCC2(CCCC2)C1 | [O][=C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl][N][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2] | N13CCC2(CCCC2)C1.c14ccncc1Cl.O=C34 |
CHEMBL4941233 | CC(C)[C@@H](c1ccccc1)N(C(=O)c1cocn1)C(C)C | [C][C][Branch1][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][Branch1][C][C][C] | c16ccccc1.CC(C)C36.c15cocn1.N234.C25=O.C4(C)C |
CHEMBL4941234 | CCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1ccccc1)=N2 | [C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c14ccc2c(c1)C(c1ccc(Cl)cc1)=NNC(c1ccccc1)=N2.CC3.O34 |
CHEMBL1159589 | CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](COC(=O)C=CC=CC=CC=CC=CCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O | [C][C][C][C][C][C][C][C][C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][C][C][C][C][C][C][C][C][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O] | C=%12CCCCCCCC2=O.C=5CCCCCCCCC.C1%11OC6C(O)C(O)C1O.CCCCCCCCC=%12.C8(C9)C%10.C7(=O)C=%13.C=%13C=%14.C=%14C=3.C=3C=4.C=4C=5.O28.O79.O%10%11.C6O |
CHEMBL1214590 | N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)N(CC(=O)Nc2ccc(Br)cc2)C1=O | [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=O] | C16CCC(=O)N7C1=O.c15ccc(Br)cc1.NC(C8)C3=O.c18ccccc1.C7C4=O.N36.N45 |
CHEMBL1877124 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@H]1CN(C)Cc1ccccc1 | [C][C@H1][C][N][Branch1][#Branch1][C@@H1][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C@H1][Ring2][Ring1][Ring1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CN3S(=O)(=O)c2ccc(Br)cc2OC16.c17ccccc1.C3(C)CO.N45C.C46.C57 |
CHEMBL1877125 | CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][Ring1][=Branch2][=O] | n12c(=O)[nH]c(C)c(Br)c1=O.CCC2C |
CHEMBL1369004 | COc1cc(CN2CC(=O)N(c3ccc(C)c(Cl)c3)C2=S)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=S][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] | c14cc8cc5c16.N17CC(=O)N9C1=S.c19ccc(C)c(Cl)c1.CO4.C78.O5C.O6C |
CHEMBL4941251 | O=C(CS(=O)(=O)c1ccc2c(c1)OCCCO2)NC1CCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][C][C][C][Ring1][Branch1] | O=C3CS(=O)(=O)c1ccc2c(c1)OCCCO2.C14CCCC1.N34 |
CHEMBL4941252 | O=S(=O)(Cc1cccc(F)c1)N1CCC[C@H](c2nnc(C(F)(F)F)o2)C1 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=Branch2][C][Ring1][#C] | c15cccc(F)c1.N13CCCC6C1.c16nnc4o1.O=S3(=O)C5.C4(F)(F)F |
CHEMBL4941253 | O=C(O)C(=O)N1CCC[C@@H]1Cc1c(F)cccc1Cl | [O][=C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.N12CCCC13.O=C(O)C2=O.C34 |
CHEMBL4941254 | Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3F)CC2)ccc1F | [C][C][=C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][=C][C][=C][Ring2][Ring1][=N][F] | Cc1cc(S(=O)(=O)C2CS(=O)(=O)CC25)ccc1F.N15CCN4CC1.c14ccccc1F |
CHEMBL4941255 | Cc1oc(-c2cccc(F)c2F)nc1CN(C)Cc1nc2ccc(F)cc2[nH]1 | [C][C][O][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][=Ring1][=N][C][N][Branch1][C][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c16nc2ccc(F)cc2[nH]1.c17cccc(F)c1F.Cc1oc7nc15.N34C.C35.C46 |
CHEMBL4941256 | NC(=O)c1ccc(C(=O)N[C@H]2CCOC[C@@H]2OCc2cscn2)cc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][O][C][C@@H1][Ring1][=Branch1][O][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.C16CCOCC15.c19cscn1.NC7=O.C38=O.N36.O45.C49 |
CHEMBL4941257 | Cc1ccccc1Cn1nc2c(S(=O)(=O)N3CCc4ccccc4C3)cccn2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O] | n16nc2c(S5(=O)=O)cccn2c1=O.N15CCc2ccccc2C1.Cc1ccccc17.C67 |
CHEMBL4941258 | CN(Cc1ccccc1)C1CCCN(CC(O)C(F)(F)F)CC1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][=C][C][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] | C14CCCN3CC1.C3C(O)C(F)(F)F.c15ccccc1.CN24.C25 |
CHEMBL4941260 | Cc1ccn(CC(=O)N2CC(c3ccccc3C)OCC2C)c(=O)c1 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Ring1][=N][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2] | Cc1ccn5c(=O)c1.N14CC6OCC1C.c16ccccc1C.C5C4=O |
CHEMBL1369005 | O=C(CN1CCN(Cc2cccc(Cl)c2)C1=O)NCC1CCCO1 | [O][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=O][N][C][C][C][C][C][O][Ring1][Branch1] | N15CCN6C1=O.c18cccc(Cl)c1.C17CCCO1.O=C3C5.C68.N34.C47 |
CHEMBL1369006 | CCN1C(=O)N[C@@H](c2cccc(F)c2)C(C(C)=O)=C1C | [C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][P][C] | N13C(=O)NC4C(C(C)=O)=C1C.c14cccc(F)c1.CC3 |
CHEMBL1369137 | Cc1nc2ccccn2c1C(=O)NC1CCCc2ccccc21 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N3C1CCCc2ccccc21.Cc1nc2ccccn2c14.C34=O |
CHEMBL4941264 | CCOC(=O)C(O)C(C)NC(=O)CCc1cccc(OC(F)F)c1 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2] | C2(=O)C(O)C6C.c17cccc5c1.C3(=O)CC7.O5C(F)F.CC4.O24.N36 |
CHEMBL4941265 | O=C([C@H]1CC12CCNCC2)N(Cc1ccccc1)Cc1ccccc1 | [O][=C][Branch1][=N][C@H1][C][C][Ring1][Ring1][C][C][N][C][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CC12CCNCC2.c17ccccc1.c18ccccc1.O=C36.N345.C47.C58 |
CHEMBL4941266 | O=c1c2c(ncn1CCc1nsc3ccccc13)NCCC2 | [O][=C][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][=Branch1][C][C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Ring2][Ring1][Ring2] | O=c1c2c(ncn14)NCCC2.c15nsc2ccccc12.C4C5 |
CHEMBL4941267 | CCOc1cccc(CN2CCC(CC(=O)N3CCCC3)CC2)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | c16cccc9c1.N17CCC8CC1.N14CCCC1.C8C4=O.CC5.O56.C79 |
CHEMBL1369139 | COCCCN=C(S)N1CCN(C)CC1 | [C][O][C][C][C][N][=C][Branch1][C][S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | C2CCN=C(S)N1CCN(C)CC1.CO2 |
CHEMBL1369140 | CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21 | [C][C][=Branch1][C][=O][N][C][Branch1][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | CC(=O)n1c4nc2ccccc21.O3S(C)(=O)=O.C34 |
CHEMBL1369141 | Cc1ccn2c(Nc3c(C)cccc3C)c(-c3ccsc3)nc2c1 | [C][C][C][=C][N][C][Branch1][=C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccn2c4c6nc2c1.c15c(C)cccc1C.c16ccsc1.N45 |
CHEMBL1370484 | CCCn1ccnc1SCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15c(C)n(C)n7c1=O.n16ccnc18.c17ccccc1.C4C3=O.CCC6.S48.N35 |
CHEMBL4941281 | COC[C@H](C)NC(=O)c1ccc(C)c(C)c1 | [C][O][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(C)c(C)c1.C3C4C.C25=O.CO3.N24 |
CHEMBL4941282 | CC(=O)N1c2c(C)cccc2[C@@H](C)CC1(C)C | [C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][C][Ring1][N][Branch1][C][C][C] | N13c2c(C)cccc2C(C)CC1(C)C.CC3=O |
CHEMBL4941283 | Cc1cc(Cl)ccc1S(=O)(=O)N1CCn2c(nn(CC3CC3)c2=O)C1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][#C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=O][C][Ring1][=C] | Cc1cc(Cl)ccc1S4(=O)=O.N14CCn2c(nn5c2=O)C1.C16CC1.C56 |
CHEMBL4941284 | CCC(=O)Nc1ccc(Cc2nc3cc(C(=O)N4CCC(C)CC4)ccc3[nH]2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][P][C][C][=N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][#C][NH1][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c19nc2cc8ccc2[nH]1.c17ccc%10cc1.N16CCC(C)CC1.CCC5=O.C68=O.N57.C9%10 |
CHEMBL1370485 | Cc1cc(C)c(C(=O)CSc2nc(C)cc(O)n2)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][O][=N][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c4c(C)c1.c15nc(C)cc(O)n1.C4(=O)C3.S35 |
CHEMBL1370486 | COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC | [C][O][C][=C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][C][=Branch1][C][=O][C][Ring1][=N][=C][Ring1][P][O][C] | c15ccc2cc7sc(=O)c2c16.C37=O.C4(C)C.CO5.O34.O6C |
CHEMBL1370587 | COc1ccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2ccc(NC(C)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][O][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][S] | C18CC(=O)C2=C(C1)Nc1ccccc1NC27.c15ccc8cc1.c17ccc6cc1.C4(C)=O.CO5.N46 |
CHEMBL1370588 | CCN(Cc1ccccc1)C(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c17ncnc2c1nc1n2CCCCC1.C18CCN7CC1.c19ccccc1.N456.C48=O.CC5.C69 |
CHEMBL4941315 | Cc1cccc(NC(=O)CC2CC3CCC2C3)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][=C][Ring1][P] | Cc1cccc5c1.C16CC2CCC1C2.C4(=O)C6.N45 |
CHEMBL4941316 | O=S(=O)(c1cccc(F)c1)N1CCN(c2nc3nccc(-c4cc(Cl)ccc4Cl)n3n2)CC1 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][Branch2][Ring1][N][C][N][=C][N][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][=C][N][=Ring1][P][C][C][Ring2][Ring1][#Branch1] | O=S5(=O)c1cccc(F)c1.c16nc2nccc7n2n1.c17cc(Cl)ccc1Cl.N15CCN6CC1 |
CHEMBL4941317 | CCOCCCNC(=O)c1cn2c3c(cccc3c1=O)C[C@@H]2C | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][Branch1][O][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C@@H1][Ring1][O][C] | c18cn2c3c(cccc3c1=O)CC2C.C6CC7.C48=O.CC5.O56.N47 |
CHEMBL1370589 | O=C(C1CC(c2ccccc2O)=NO1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring1][Ring1][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][O][Ring1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C14CC(c2ccccc2O)=NO1.N13CCc2ccccc2C1.O=C34 |
CHEMBL1370590 | Cc1ccc2c(c1)N(CC(=O)NCC1CCCO1)C(=O)C(C(C)C)O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)N(CC3=O)C(=O)C6O2.C15CCCO1.C6(C)C.N34.C45 |
CHEMBL1370591 | S=C(NCc1ccc(Cl)cc1)Nc1ccccc1Cl | [S][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccc(Cl)cc1.c13ccccc1Cl.S=C(N2)N3.C24 |
CHEMBL1365036 | Cc1nc(SCC(=O)Nc2ccccc2Cl)c2c(C)c(C)sc2n1 | [C][C][=N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][Branch1][C][C][=C][Branch1][C][C][S][C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1nc6c2c(C)c(C)sc2n1.c15ccccc1Cl.C4C3=O.S46.N35 |
CHEMBL1365037 | CC(C)(C)N1C(=O)[C@H]2[C@@H](c3ccc(Br)cc3)N3C(=O)N(c4ccc(Br)cc4)C(=O)[C@@]3(Cc3ccccc3)[C@H]2C1=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@][Ring1][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Br... | N15C(=O)C2C9N3C(=O)N8C(=O)C36C2C1=O.c19ccc(Br)cc1.c18ccc(Br)cc1.c17ccccc1.CC5(C)C.C67 |
CHEMBL4941332 | N[C@H]1CCN(c2ccc(Oc3ccccc3)cc2)C1 | [N][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][C] | c16ccc4cc1.NC1CCN6C1.c15ccccc1.O45 |
CHEMBL4941333 | O=C(O)c1c(S(=O)(=O)NCc2ccsc2)sc2c1CCNC2 | [O][=C][Branch1][C][O][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][S][C][=C][Ring1][#C][C][C][N][C][Ring1][=Branch1] | c15c(S4(=O)=O)sc2c1CCNC2.c16ccsc1.O=C5O.N34.C36 |
CHEMBL4941334 | CC(C)Cc1cc(C(=O)N[C@H]2CC=CC[C@@H]2C(N)=O)nc(N)n1 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | c17cc5nc(N)n1.C14CC=CCC16.CC(C)C7.C35=O.C6(N)=O.N34 |
CHEMBL1365163 | Nc1c(C(=O)NC2CC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2 | [N][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | Nc1c6c2nc3ccccc3nc2n17.c17ccc2c(c1)OCO2.C46=O.C15CC1.N45 |
CHEMBL1365164 | CCCN(CCC)CCCn1c(O)nc2ccccc21 | [C][C][C][N][Branch1][Ring2][C][C][C][C][C][C][N][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n16c(O)nc2ccccc21.C5CC6.CCC3.N345.C4CC |
CHEMBL1094745 | Oc1cccc(-c2cc(-c3ccccc3)nc(-c3ccsc3)c2)c1 | [O][C][=C][C][=C][C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][P][=C][Ring2][Ring1][#Branch1] | c16cc4nc5c1.Oc1cccc6c1.c14ccccc1.c15ccsc1 |
CHEMBL4941349 | Cc1ccc(C(=O)NC2(C)CCC2)cc1OCCCN | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][O][C][C][C][N] | Cc1ccc7cc15.C16(C)CCC1.C4CCN.C37=O.N36.O45 |
CHEMBL4941350 | O=c1cc(-c2ccc(Cl)cc2)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)[nH]1 | [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Branch2][Ring1][S][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][NH1][Ring2][Ring1][S] | O=c1cc8nc5[nH]1.c18ccc(Cl)cc1.N15CCN4CC1.c16ccccc1.c17ccccc1.C467 |
CHEMBL4941351 | CN=C(NCc1cnn(C)c1)NCc1ccc(C)cc1OCC1CC1 | [C][N][=C][Branch1][=N][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1] | c18ccc(C)cc13.CN=C(N4)N5.c17cnn(C)c1.C16CC1.C47.C58.O23.C26 |
CHEMBL4941352 | COC1(C)CN(c2nc(C)nc(C)c2F)C1 | [C][O][C][Branch1][C][C][C][N][Branch1][S][C][=N][C][Branch1][C][C][=N][C][Branch1][C][C][=C][Ring1][Branch2][F][C][Ring1][=C] | c14nc(C)nc(C)c1F.C13(C)CN4C1.CO3 |
CHEMBL4941353 | CN1C(=O)c2cc(C(F)(F)F)ccc2O[C@H]2CN(C(=O)COc3ccccc3)C[C@H]21 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#C][Ring2][Ring1][=N] | CN1C(=O)c2cc7ccc2OC2CN4CC21.c16ccccc1.C7(F)(F)F.C4(=O)C5.O56 |
CHEMBL4941354 | O=C(Nc1ccc(F)c(N2CCS(=O)(=O)CC2)c1)C1=CCCC1 | [O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][Branch1][C][F][C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][#C][C][=C][C][C][C][Ring1][Branch1] | c14ccc(F)c5c1.N15CCS(=O)(=O)CC1.O=C3C1=CCCC1.N34 |
CHEMBL4941355 | CCCCc1nc(N2CCCN(C(=O)Nc3ccc(C)cc3C)CC2)c2c(-c3ccccc3)noc2n1 | [C][C][C][C][C][=N][C][Branch2][Ring1][#C][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=N][Ring2][Ring1][P] | c18nc6c2c9noc2n1.N16CCCN4CC1.c17ccc(C)cc1C.c19ccccc1.CCCC8.C45=O.N57 |
CHEMBL4941356 | c1ccc2c(-c3ncc(CN4CCCN5CCC[C@H]5C4)cn3)cccc2c1 | [C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][C][=C][Branch1][S][C][N][C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][#Branch2][C][=N][Ring1][P][=C][C][=C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | c1ccc2c8cccc2c1.N16CCCN2CCCC2C1.c18ncc7cn1.C67 |
CHEMBL4941357 | O=C(Cn1ncc2cccnc21)N1CCO[C@H](c2ccccc2)CC1 | [O][=C][Branch1][#C][C][N][N][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][O][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | n14ncc2cccnc21.N13CCOC5CC1.c15ccccc1.O=C3C4 |
CHEMBL1877126 | CCOc1ccc(-n2c(SCC(=O)NC)nnc2-c2ccco2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.n17c8nnc19.c19ccco1.C6C3=O.CC4.O45.S68.N3C |
CHEMBL1877127 | CSc1ncc(CN2CCCC(C(=O)c3sccc3C)C2)cn1 | [C][S][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][C][Ring1][=C][C][=N][Ring2][Ring1][Branch1] | c18ncc7cn1.N14CCCC6C1.c15sccc1C.C56=O.CS8.C47 |
CHEMBL1367132 | Cc1ccccc1[S+]([O-])Cc1ccc(C(=O)NCCN2CCOCC2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][S] | Cc1ccccc1[S+]([O-])C7.c17ccc6o1.N15CCOCC1.C36=O.C4C5.N34 |
CHEMBL1367133 | O=C1c2cccnc2C(Nc2ccccc2)N1Cc1ccco1 | [O][=C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][C][C][=C][C][=C][O][Ring1][Branch1] | O=C1c2cccnc2C(N3)N14.c13ccccc1.c15ccco1.C45 |
CHEMBL4941360 | CC(C)NC(=O)c1nc(-c2ccc3c(c2)OCO3)no1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C] | c17ccc2c(c1)OCO2.c16nc7no1.CC5C.C46=O.N45 |
CHEMBL4941361 | C[C@@H]1CN(C(=O)c2ccccc2C#N)CC[C@@]1(O)C1CCOCC1 | [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][C@@][Ring1][S][Branch1][C][O][C][C][C][O][C][C][Ring1][=Branch1] | CC1CN3CCC1(O)C1CCOCC1.c14ccccc1C#N.C34=O |
CHEMBL4941362 | COc1cccc2c1CC[C@]2(N)C(=O)N1CCC(OC(C)C)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][Branch1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][Ring1][#Branch2] | c16cccc2c1CCC2(N)C3=O.N13CCC5CC1.C4(C)C.CO6.O45 |
CHEMBL4941363 | Oc1ccc(-c2cnn(-c3nnn[nH]3)c2)c2ccccc12 | [O][C][=C][C][=C][Branch1][P][C][C][=N][N][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][C][=Ring1][#Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Oc1ccc5c2ccccc12.c15cnn4c1.c14nnn[nH]1 |
CHEMBL4941364 | Cc1ncncc1C(=O)Nc1cccnc1C1CC1 | [C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1ncncc14.c13cccnc15.C24=O.C15CC1.N23 |
CHEMBL1367134 | O=C1NC[C@@H](Cc2cccc3ccccc23)N(CC2(c3ccccc3)CC2)C1=O | [O][=C][N][C][C@@H1][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][P][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring2][Ring1][O][=O] | c17cccc2ccccc12.O=C1NCC5N4C1=O.c18ccccc1.C168CC1.C57.C46 |
CHEMBL1369148 | O=C(N/C(=C\c1ccccc1)C(=O)N1CCCCCC1)c1ccccc1 | [O][=C][Branch2][Ring1][O][N][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C=5c1ccccc1.N13CCCCCC1.N2C=5C3=O.c14ccccc1.O=C24 |
CHEMBL1369149 | O=C(CSCc1ccccc1Cl)N1CCN(c2ccccn2)CC1 | [O][=C][Branch1][=N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c17ccccc1Cl.N13CCN6CC1.c16ccccn1.O=C3C4.S45.C57 |
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