SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCn1cc(NC(=O)Cc2c(C)nc(-c3ccccn3)[nH]c2=O)cn1 | 1077860 | [C][C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][NH1][C][Ring1][=N][=O][C][=N][Ring2][Ring1][#Branch1] | c17c(C)nc8[nH]c1=O.n16cc5cn1.c18ccccn1.C4(=O)C7.CC6.N45 |
O=C1OCCOc2c1cnc1c(C(F)(F)F)cccc21 | 743676 | [O][=C][O][C][C][O][C][=C][Ring1][#Branch1][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Ring1][=C][Ring1][#Branch2] | O=C1OCCOc2c1cnc1c3cccc21.C3(F)(F)F |
COc1cccc(NC(=O)c2cc(=O)c3cc(C)ccc3o2)c1 | 1604811 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][Branch1] | c17cc(=O)c2cc(C)ccc2o1.c15cccc6c1.C47=O.CO5.N46 |
CCc1ccc(CNc2nc(N)n(-c3ccccc3)n2)cc1 | 21524 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][N][=C][Branch1][C][N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c15nc(N)n8n1.c18ccccc1.CC6.C47.N45 |
COc1ccc(-c2cc3ncc(C#N)c(N)n3n2)cc1 | 40513 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Branch1][C][N][N][Ring1][=Branch2][N][=Ring1][N][C][=C][Ring2][Ring1][C] | c15cc2ncc(C#N)c(N)n2n1.c14ccc5cc1.CO4 |
CCC1CCCCN1C(=O)c1ccc(CNC(C)=O)cc1 | 385021 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][C][=C][Ring1][O] | C16CCCCN12.c15ccc7cc1.C25=O.C3(C)=O.CC6.C47.N34 |
O=C(NCc1ccccc1)NC1CCCOc2ccccc21 | 1695986 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N4C1CCCOc2ccccc21.c16ccccc1.O=C34.N35.C56 |
CSc1ccc(C(=O)NCC(=O)c2ccco2)cc1 | 1546843 | [C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][P] | c17ccc6cc1.c15ccco1.C4C5=O.C36=O.CS7.N34 |
COc1ccccc1OCC1CCCN(C(C)=O)C1 | 1027669 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2] | c14ccccc15.C16CCCN2C1.C2(C)=O.CO4.O35.C36 |
O=C(CNC(=O)c1n[nH]c2c(Cl)cccc12)Nc1nccs1 | 1169412 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c17n[nH]c2c(Cl)cccc12.c16nccs1.O=C3C5.C47=O.N45.N36 |
Cc1oc2ncn(C)c(=O)c2c1C(=O)NCC1Cc2ccccc2O1 | 1113124 | [C][C][O][C][N][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | Cc1oc2ncn(C)c(=O)c2c15.C16Cc2ccccc2O1.C35=O.N34.C46 |
Cn1cccc1C(=O)Nc1ccc(Cl)c(C(=O)NC2CC2)c1 | 1164466 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N] | c15ccc(Cl)c8c1.Cn1cccc17.C37=O.C48=O.C16CC1.N35.N46 |
COc1ccc2[nH]cc(C(=O)NCCC(=O)NCC(C)C)c2n1 | 1168425 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][P][=N][Ring2][Ring1][Branch1] | c15ccc2[nH]cc8c2n1.C6CC4=O.C7C(C)C.C38=O.CO5.N36.N47 |
O=C(NCc1cccs1)C1CCCN(c2cnccn2)C1 | 1819679 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C16CCCN5C1.c15cnccn1.c17cccs1.O=C36.N34.C47 |
N#CC1(NC(=O)c2cc(F)c(F)c(F)c2)CCC1 | 850093 | [N][#C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][C][C][C][Ring1][S] | c15cc(F)c(F)c(F)c1.N#CC14CCC1.C35=O.N34 |
CC(C)N(CCC#N)S(=O)(=O)c1cccc(Cl)c1 | 571961 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S4(=O)(=O)c1cccc(Cl)c1.C3CC#N.CC2C.N234 |
CN(Cc1ccncc1)S(=O)(=O)c1cc(F)ccc1F | 574424 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cc(F)ccc1F.c14ccncc1.CN23.C24 |
O=C(Cn1c(=O)cnc2ccccc21)OCc1ccccc1Cl | 344620 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n15c(=O)cnc2ccccc21.c16ccccc1Cl.O=C3C5.O34.C46 |
COc1ccc(NC(=O)CCNC(C)=O)c(OC)c1 | 127656 | [C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=O][C][Branch1][Ring1][O][C][=C][Ring1][P] | c14ccc7c5c1.C2(=O)CC6.C3(C)=O.CO4.N27.N36.O5C |
COc1ccc(OC)c(-c2cn3ccsc3n2)c1 | 1511140 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring1][S] | c14ccc5c6c1.c16cn2ccsc2n1.CO4.O5C |
Cc1cccc(-n2nnc(CO)c2-c2cccc(F)c2)c1 | 1677607 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1cccc4c1.n14nnc3c15.c15cccc(F)c1.C3O |
CCN(Cc1cnn(C)c1)C(=O)C1(C#N)CCCCC1 | 896103 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C15(C#N)CCCCC1.c16cnn(C)c1.N234.C25=O.CC3.C46 |
CCN1CCN(S(=O)(=O)N(C)Cc2ccc(Cl)cc2)CC1 | 1127597 | [C][C][N][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N13CCN(S(=O)(=O)N4C)CC1.c15ccc(Cl)cc1.CC3.C45 |
CCC(OC1CCCC(C)C1)C(=O)N1CCc2[nH]ncc2C1 | 1896023 | [C][C][C][Branch1][=N][O][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N13CCc2[nH]ncc2C1.C15CCCC(C)C1.CCC4C3=O.O45 |
COC(=O)CNC(=O)C(N)c1cc(C#N)ccc1F | 1264583 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][F] | c15cc(C#N)ccc1F.C3(=O)C5N.C2(=O)C4.CO2.N34 |
Fc1ccc(CN2CCCn3cccc3C2c2ccoc2)c(F)c1 | 475382 | [F][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1][C][Ring1][#Branch2][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][F][=C][Ring2][Ring1][#Branch1] | N14CCCn2cccc2C1c1ccoc1.Fc1ccc5c(F)c1.C45 |
CCN(CCC#N)C(=O)CNc1ccc(C(F)(F)F)cc1Cl | 1730287 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ccc7cc1Cl.C4CC#N.C2(=O)C5.C7(F)(F)F.N234.CC3.N56 |
Cc1nc(C)n(CC2CN(c3ncnc4[nH]ccc34)CCO2)n1 | 1078638 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][O][Ring1][#C][N][=Ring2][Ring1][=Branch1] | c15ncnc2[nH]ccc12.Cc1nc(C)n6n1.C17CN5CCO1.C67 |
Cc1noc(C)c1CCC(=O)N(C)CCc1ccc(F)cc1 | 1843460 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1noc(C)c14.c15ccc(F)cc1.C4CC2=O.N23C.C3C5 |
CC(C)C(=O)NCc1nc2cccnc2n1Cc1ccccc1 | 624380 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nc2cccnc2n15.c17ccccc1.CC(C)C3=O.N34.C46.C57 |
COc1ccc(C(C)(C)C)cc1C(O)CN1CCOCC1 | 711066 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1] | c12ccc4cc15.N13CCOCC1.C4(C)(C)C.C5(O)C3.CO2 |
CCc1nnc2c(=O)n(-c3cccc(OC)c3)ccn12 | 1610047 | [C][C][C][=N][N][=C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][N][Ring2][Ring1][C][Ring1][#C] | c15nnc2c(=O)n6ccn12.c16cccc4c1.CC5.O4C |
CC(C)NC(=O)c1ccc(CN2CC(=O)N3CCCC3C2=O)cc1 | 345179 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][C] | N17CC(=O)N2CCCC2C1=O.c16ccc8cc1.CC5C.C46=O.N45.C78 |
COCCC(=O)NC(C)(C)c1ccccc1OC | 1194494 | [C][O][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c16ccccc14.C3CC2=O.C56(C)C.CO3.N25.O4C |
Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1 | 1609719 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | Cc1cc(=O)[nH]c6n1.c15cc(Cl)cc(Cl)c1.C4C3=O.S46.N35 |
O=C(Nc1nnc(C(F)(F)F)s1)c1ccc(F)c(F)c1 | 1877833 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c13nnc5s1.C5(F)(F)F.O=C24.N23 |
Cn1ncc(C(=O)Nc2ccncc2)c1-n1cccc1 | 435160 | [C][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][C][=C][Ring1][Branch1] | Cn1ncc5c16.c14ccncc1.n16cccc1.C35=O.N34 |
CCC(O)CN1CCN(C(=O)c2cnc(C)cn2)CC1 | 952806 | [C][C][C][Branch1][C][O][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN3CC1.c15cnc(C)cn1.CCC(O)C4.C35=O |
O=C(NC1CCCCC1)C1CCCN(C(=O)c2ccco2)C1 | 246665 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N] | C17CCCN4C1.C15CCCCC1.c16ccco1.O=C37.C46=O.N35 |
CCN(Cc1ccncc1)C(=O)CSc1ccc2ccccc2c1 | 231923 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c18ccc2ccccc2c1.c17ccncc1.C3(=O)C6.N345.CC4.C57.S68 |
Cc1ccc(NC(=O)CSc2nccn2-c2ccccc2)cc1 | 28655 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc5cc1.c17nccn16.c16ccccc1.C3(=O)C4.N35.S47 |
COc1ccnc(NC(=O)c2ccc(SC(F)F)cc2)c1 | 1372251 | [C][O][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][S][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c14ccnc5c1.c16ccc7cc1.S7C(F)F.C36=O.CO4.N35 |
Cc1cc(C(=O)N2CCC(C)(O)C(C)C2)c(-c2ccccc2)o1 | 1414923 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=Branch2][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][=Branch1] | N13CCC(C)(O)C(C)C1.Cc1cc4c5o1.c15ccccc1.C34=O |
NC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1 | 1157777 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | c13ccc2c(c1)n4c(=O)n26.C16CCCCC1.NC3=O.C15CC1.C45 |
CCN(C(=O)c1cccc(OCC(F)F)n1)C1CCCC1 | 1347559 | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O][C][C][C][C][C][Ring1][Branch1] | c17cccc4n1.C16CCCC1.C3C(F)F.N256.C27=O.CC5.O34 |
COC(=O)c1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1 | 6057 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][O][C][=Branch1][C][=O][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][=C][Ring2][Ring1][Branch1] | N7C1OC(=O)c2c1ccc5c26.c18ccc7cc1.C48=O.CO4.O5C.O6C |
CCOc1ccc(-c2csc(NC(=O)C3CCCO3)n2)cc1 | 41928 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c19csc7n1.C18CCCO1.C48=O.CC5.O56.N47 |
Cn1cc(NC(=O)N2CCC2c2ccccc2)nn1 | 1504357 | [C][N][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring2][Ring1][C] | Cn1cc5nn1.c16ccccc1.N14CCC16.C34=O.N35 |
Cc1cc(N)ccc1NC(=O)CCCOC(C)C | 304553 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][Branch1][C][C][C] | Cc1cc(N)ccc15.C2(=O)CCC3.C4(C)C.N25.O34 |
Nc1ncc(C(=O)N2CCN(CCO)CC2)cc1Cl | 721732 | [N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][P][Cl] | Nc1ncc5cc1Cl.N13CCN4CC1.C35=O.C4CO |
CC(C)OCCN1C(=O)c2ccccc2S1(=O)=O | 384204 | [C][C][Branch1][C][C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O] | N15C(=O)c2ccccc2S1(=O)=O.CC3C.C4C5.O34 |
COc1cccc(C(=O)NC(C)c2cc(C)sc2C)c1F | 1382132 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c14cccc6c1F.c17cc(C)sc1C.C36=O.C57C.CO4.N35 |
O=C(CNC(=O)c1ccoc1)Nc1ccc2[nH]c(C3CCC3)nc2c1 | 801279 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][N][C][=C][C][=C][NH1][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][C][Ring1][=Branch2][=C][Ring1][=N] | c17ccc2[nH]c9nc2c1.c18ccoc1.O=C4C6.C19CCC1.C58=O.N56.N47 |
Cc1noc(C)c1CN1CCN(C(=O)Nc2ccc(F)cc2)CC1 | 595494 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] | Cc1noc(C)c17.N15CCN3CC1.c16ccc(F)cc1.C34=O.C57.N46 |
CC(=O)c1nc2cc(F)ccc2n1Cc1ccccc1F | 1104756 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c13nc2cc(F)ccc2n14.c15ccccc1F.CC3=O.C45 |
CCC(=O)Nc1ccc(S(=O)(=O)N(C)Cc2cc(C)on2)cc1 | 859993 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(S5(=O)=O)cc1.c17cc(C)on1.CCC3=O.N45C.N36.C47 |
Cn1ncc2c1CN(C(=O)c1cnccn1)CC2COCC1CC1 | 1490657 | [C][N][N][=C][C][=C][Ring1][Branch1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][O][C][C][C][C][Ring1][Ring1] | Cn1ncc2c1CN3CC2C4.c16cnccn1.C36=O.C17CC1.O45.C57 |
CCSc1nnc(NC(=O)c2ccn(CC)n2)s1 | 138227 | [C][C][S][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][S][Ring1][#C] | c18nnc5s1.c16ccn7n1.C36=O.CC4.S48.N35.C7C |
CCCc1ccc(C(=O)CCC(=O)Nc2cn(C)c(=O)cc2C)cc1 | 1281552 | [C][C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][C][=C][Ring2][Ring1][=Branch1] | c14cn(C)c(=O)cc1C.c16ccc5cc1.C5(=O)CCC3=O.CCC6.N34 |
O=C(Nc1ccc2c(c1)C(=O)Nc1ccccc1O2)c1cnccn1 | 509180 | [O][=C][Branch2][Ring1][N][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14ccc2c(c1)C(=O)Nc1ccccc1O2.c15cnccn1.O=C35.N34 |
Cc1cc(C(=O)N(C)Cc2cnn(C)c2)c(C)n1C1CC1 | 372331 | [C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][P][C][C][C][Ring1][Ring1] | Cc1cc5c(C)n17.c16cnn(C)c1.C35=O.N34C.C17CC1.C46 |
CN(C)c1ccc(NC(=O)COc2cccc(C(N)=O)c2)cn1 | 763288 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring2] | c16ccc7cn1.c15cccc8c1.C3(=O)C4.CN6C.C8(N)=O.N37.O45 |
COc1ccc(-c2cc3nccc(-c4cc(O)ccc4O)n3n2)cc1 | 1032248 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=C][N][=C][C][=C][Branch1][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][N][Ring1][=C][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c16cc2nccc7n2n1.c17cc(O)ccc1O.c15ccc6cc1.CO5 |
CCOc1cn(-c2ccccc2)nc1C(=O)Oc1ccccc1OC | 1705153 | [C][C][O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15cn9nc18.c16ccccc17.c19ccccc1.C38=O.CC4.O45.O36.O7C |
CCNC(=O)C1CCN(c2cc(C)nc(-c3cccnc3)n2)C1 | 883634 | [C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][C] | c16cc(C)nc8n1.C17CCN6C1.c18cccnc1.C47=O.CC5.N45 |
CCC(O)c1cc(C(C)C)cc2c1OCCC2NC(C)=O | 1673427 | [C][C][C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][O][C][C][C][Ring1][=Branch1][N][C][Branch1][C][C][=O] | c14cc5cc2c1OCCC2N3.CCC4O.C5(C)C.C3(C)=O |
CC(Sc1ncn[nH]1)C(=O)NC(C)c1cc2ccccc2o1 | 1053840 | [C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16cc2ccccc2o1.CC5C3=O.c17ncn[nH]1.C46C.S57.N34 |
CCOC(=O)c1c(NC(=O)c2ccnn2C)sc2c1CCCC2 | 21809 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][S][C][=C][Ring1][=C][C][C][C][C][Ring1][=Branch1] | c18c6sc2c1CCCC2.c17ccnn1C.C38=O.C47=O.CC5.O35.N46 |
CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)c2ccncc2)CC1 | 1449602 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S] | C6S(=O)(=O)c1ccncc1.N14CCC6CC1.CC5(C)C.C34=O.O35 |
O=C(Nc1ccc(Br)cc1)NC1CCCc2occc21 | 1565028 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2] | N4C1CCCc2occc21.c15ccc(Br)cc1.O=C34.N35 |
Cc1ccccc1Cc1nc(CNc2cccc(C)c2C(N)=O)no1 | 1288912 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Branch1][C][N][=O][=N][O][Ring1][P] | c14cccc(C)c15.Cc1ccccc18.c16nc7no1.C5(N)=O.C68.C37.N34 |
CC(C)CN(c1ccccc1F)S(=O)(=O)C(C)C | 1332963 | [C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C] | c14ccccc1F.S3(=O)(=O)C(C)C.CC(C)C2.N234 |
Cn1ncc(-c2ccc(F)c(F)c2)c(CO)c1=O | 1142758 | [C][N][N][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Branch1][Ring1][C][O][C][Ring1][S][=O] | Cn1ncc4c3c1=O.c14ccc(F)c(F)c1.C3O |
CS(=O)(=O)NCCCNC(=O)c1ccncc1 | 415738 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccncc1.CS5(=O)=O.C3CC4.C26=O.N35.N24 |
Cn1cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)cn1 | 1032133 | [C][N][C][=C][Branch2][Ring1][O][C][=N][N][=C][S][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][Ring1][S][Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c17nnc2sc5nn12.c16ccc(F)cc1.Cn1cc7cn1.C56 |
Cc1cc(C(=O)NCc2cc(-c3ccccc3F)on2)c(C)o1 | 509864 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][N][=Ring1][N][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc6c(C)o1.c18ccccc1F.c17cc8on1.C46=O.N45.C57 |
COc1cccc(C(=O)NCCc2cc(F)ccc2F)c1F | 1386518 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][F] | c14cccc6c1F.c17cc(F)ccc1F.C36=O.C5C7.CO4.N35 |
CNC(=O)c1sc(NCc2ccccc2OC)nc1C | 71983 | [C][N][C][=Branch1][C][=O][C][S][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Ring1][#C][C] | c17sc6nc1C.c18ccccc14.C37=O.CN3.N56.C58.O4C |
CCOC(=O)c1cnn(-c2ncnc3ccccc23)c1 | 1899620 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][#C][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring1][#C] | c17ncnc2ccccc12.c16cnn7c1.C46=O.CC5.O45 |
NC(=O)NCc1ccc(S(=O)(=O)C2CCCC2)cc1 | 1119327 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc(S(=O)(=O)C2CCCC2)cc1.NC3=O.N34.C45 |
CC(C(=O)NC1CCCN(Cc2ccccc2)C1=O)C1CCOCC1 | 1389793 | [C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][C][C][O][C][C][Ring1][=Branch1] | C14CCCN5C1=O.c17ccccc1.C16CCOCC1.CC6C3=O.N34.C57 |
CCn1cc(NC(=O)CCc2nnc(-c3cc(C)nn3C)o2)cn1 | 540036 | [C][C][N][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch1][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][O][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | c18cc(C)nn1C.n16cc5cn1.c17nnc8o1.C4(=O)CC7.CC6.N45 |
CN1C(=O)C(CC(=O)NCc2cccs2)Sc2ncccc21 | 1681016 | [C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CN1C(=O)C5Sc2ncccc21.c16cccs1.C5C3=O.N34.C46 |
Cn1c2ccccc2c2ncn(Cc3ccco3)c(=O)c21 | 54599 | [C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Ring2][Ring1][Ring2] | Cn1c2ccccc2c2ncn4c(=O)c21.c15ccco1.C45 |
Cc1ccc(-c2csc3nc(C)cc(=O)n23)cc1 | 49147 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][Ring1][O][Ring1][Branch2][C][=C][Ring1][P] | c14csc2nc(C)cc(=O)n12.Cc1ccc4cc1 |
Cn1cc(S(=O)(=O)Oc2ccc3c(c2)CCC(=O)N3)cn1 | 640772 | [C][N][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=N][Ring2][Ring1][Ring2] | c14ccc2c(c1)CCC(=O)N2.Cn1cc(S(=O)(=O)O4)cn1 |
CCn1nc(C)c2c(C(=O)N3CC(C)OC(C)C3)cc(C)nc21 | 398698 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Branch1][C][C][N][=C][Ring1][P][Ring2][Ring1][Branch1] | n16nc(C)c2c5cc(C)nc21.N14CC(C)OC(C)C1.C45=O.CC6 |
Cc1nccn1-c1cncc(C2CCCN2S(=O)(=O)N(C)C)n1 | 1028717 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][N][=C][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=N][Ring1][P] | C14CCCN1S(=O)(=O)N(C)C.c13cncc4n1.Cc1nccn13 |
CCn1cc(CN2CCCC2c2cccc(-n3ccnc3C)n2)cn1 | 1698560 | [C][C][N][C][=C][Branch2][Ring1][O][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][=Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=N][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | c18cccc7n1.n15cc6cn1.N14CCCC18.n17ccnc1C.CC5.C46 |
CC(C(=O)c1c[nH]c2ccccc12)N1CCOC(C)(C)C1 | 1807114 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | c14c[nH]c2ccccc12.N13CCOC(C)(C)C1.CC3C4=O |
NC(=O)C1CCN(C(=O)CCSc2ccccc2)C1 | 1645528 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | C15CCN3C1.c16ccccc1.C3(=O)CC4.NC5=O.S46 |
CCOC(=O)c1c(C)n(CCO)c2cc(O)cc(C)c12 | 38915 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][#C][Ring1][Branch2] | c15c(C)n6c2cc(O)cc(C)c12.C35=O.C6CO.CC4.O34 |
O=C(c1cccc(F)c1)N1CCn2nc(-c3ccccc3)nc2C1 | 1175296 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2nc6nc2C1.c15cccc(F)c1.c16ccccc1.O=C45 |
COc1ccccc1Cn1c(CCO)nc2ccccc21 | 522111 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][Ring2][C][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N] | n14c5nc2ccccc21.c13ccccc16.C5CO.CO3.C46 |
CC(=O)NCc1nnc(C(N)c2ccc(C#N)cc2)o1 | 1265797 | [C][C][=Branch1][C][=O][N][C][C][=N][N][=C][Branch1][P][C][Branch1][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][#C] | c17ccc(C#N)cc1.c15nnc6o1.CC3=O.C67N.N34.C45 |
Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(Cl)cn1 | 1023210 | [C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][C][C][C][=Ring1][#Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Cc1[nH]c(=O)c(C#N)c(C)c14.c13ccc(Cl)cn1.C4CC2=O.N23 |
CCc1nc(C(C)NC(=O)Cc2c[nH]c3c(C)cccc23)cs1 | 1182238 | [C][C][C][=N][C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][=C][S][Ring2][Ring1][Branch1] | c18c[nH]c2c(C)cccc12.c16nc7cs1.C4(=O)C8.C57C.CC6.N45 |
Cc1nc(-c2ccncc2)[nH]c(=O)c1CCC(=O)N1CC2CCC1C2 | 808149 | [C][C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1] | Cc1nc5[nH]c(=O)c14.N13CC2CCC1C2.c15ccncc1.C4CC3=O |
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)c1[nH]nc3c1CC(C)CC3)C2 | 1004941 | [C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] | Cc1nc2c(c(=O)[nH]1)CCN4C2.c15[nH]nc2c1CC(C)CC2.C45=O |
Cc1cn2cc(C(=O)NC3COC4(CCCC4)C3)ccc2n1 | 1239447 | [C][C][=C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][Ring2][Ring1][C][=N][Ring2][Ring1][Branch1] | Cc1cn2cc7ccc2n1.C16COC2(CCCC2)C1.C57=O.N56 |
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