SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCc1onc(C)c1NC(=O)NCc1c(F)cccc1OC(F)F | 1907442 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F] | c18c4cccc1F.c17onc(C)c16.O4C(F)F.C23=O.CC7.N26.N35.C58 |
COCc1nnc(NC(=O)c2ccccc2Cl)s1 | 1764875 | [C][O][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][#C] | c16ccccc1Cl.c17nnc5s1.C36=O.CO4.C47.N35 |
CC(=O)NCCCSc1nnc2cc(C)c3ccccc3n12 | 920524 | [C][C][=Branch1][C][=O][N][C][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][Ring1][O] | c17nnc2cc(C)c3ccccc3n12.C5CC6.CC4=O.N45.S67 |
CC(NC(=O)Cc1cccc(N)c1)c1ccccc1 | 1797060 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(N)c1.c14ccccc1.C2(=O)C5.CC34.N23 |
CCCCS(=O)(=O)N1CCCC1c1ccc[nH]1 | 661367 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1] | CCCCS2(=O)=O.N12CCCC13.c13ccc[nH]1 |
Cc1ccc(CN(C)C(=O)COc2ccccc2)cc1 | 1624284 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c15ccccc1.C3(=O)C4.N36C.C67.O45 |
Cc1nn2c(CNC(=O)c3ccccc3F)c(C)nc2s1 | 871069 | [C][C][=N][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nn2c7c(C)nc2s1.c16ccccc1F.C46=O.C57.N45 |
CC(C)N(CC(N)=O)C(=O)C1(c2ccccc2)CCC1 | 1701586 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | c17ccccc1.C167CCC1.C5C(N)=O.CC4C.N345.C36=O |
Cc1ccc(C(=O)NCc2cccnc2OCC(F)(F)F)c(=O)[nH]1 | 1695637 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][NH1][Ring2][Ring1][#Branch1] | Cc1ccc7c(=O)[nH]1.c18cccnc15.C4C(F)(F)F.C37=O.N36.C68.O45 |
CCc1[nH]nc(NC(=O)c2cc(-n3cccn3)ccn2)c1C | 1220335 | [C][C][C][NH1][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][C][=Ring2][Ring1][Ring1][C] | c17[nH]nc5c1C.c16cc8ccn1.n18cccn1.C46=O.CC7.N45 |
COc1cc2c(cc1OC)CCN(c1ncccn1)CC2 | 779769 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][P] | c13cc2c(cc14)CCN5CC2.c15ncccn1.CO3.O4C |
Cc1cc(NC(=O)c2cccn(OCc3ccccc3)c2=O)no1 | 1586478 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][=O][=N][O][Ring2][Ring1][#Branch1] | c17cccn(O5)c1=O.Cc1cc6no1.c18ccccc1.C47=O.N46.C58 |
CCOc1ccccc1C(=O)N1CCC(Nc2ccnc(C)n2)CC1 | 1555517 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][C][=N][Ring1][#Branch1][C][C][Ring1][=C] | c15ccccc18.N13CCC7CC1.c16ccnc(C)n1.C38=O.CC4.O45.N67 |
Cc1csc(=O)n1CCC(=O)NC(C)C(N)=O | 739000 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][N][=O] | Cc1csc(=O)n14.C4CC2=O.C3(C)C(N)=O.N23 |
COCCN(Cc1ccco1)S(=O)(=O)c1ccc(C)cc1C | 1054409 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | S5(=O)(=O)c1ccc(C)cc1C.c16ccco1.C2C3.N345.CO2.C46 |
O=C(Cc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1 | 195339 | [O][=C][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc2c(c1)OCO2.c14ccc(Cl)cc1.O=C3C5.N34 |
COC(=O)CC(NC(=O)c1[nH]c(C)c(C(C)=O)c1C)c1ccccc1 | 1781909 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15[nH]c(C)c6c1C.C2(=O)CC47.c17ccccc1.C35=O.C6(C)=O.CO2.N34 |
O=C(CC1CCC1)N1CCN(Cc2cccs2)CC(O)C1 | 1567145 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][C][O][C][Ring1][=C] | N13CCN4CC(O)C1.c15cccs1.O=C3C6.C16CCC1.C45 |
Cc1ccc(C2C(C(=O)N(C)Cc3cccs3)CC(=O)N2C)cc1 | 1509121 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | C18C6CC(=O)N1C.Cc1ccc8cc1.c17cccs1.C46=O.N45C.C57 |
Cc1ccsc1C(=O)Nc1ccc(CN2CCOC2=O)cc1 | 763568 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c14ccc7cc1.Cc1ccsc15.N16CCOC1=O.C35=O.N34.C67 |
CC1CCCN(c2ncc3c(n2)CN(C2CCCCC2)C3=O)C1 | 617153 | [C][C][C][C][C][N][Branch2][Ring1][O][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][Ring2][Ring1][=Branch1] | c14ncc2c(n1)CN5C2=O.CC1CCCN4C1.C15CCCCC1 |
CC(=O)c1c[nH]c(C(=O)NCCCOc2ccc(Cl)cc2C)c1 | 1002205 | [C][C][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc(Cl)cc1C.c18c[nH]c7c1.C6CC4.CC8=O.C37=O.N36.O45 |
Cc1ccc(CN(C(=O)C(C)NC(N)=O)C2CC2)cc1 | 664082 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc8cc1.C3(=O)C6C.N357.C4(N)=O.C17CC1.C58.N46 |
Cc1cc(N2CCC(Cc3cccnn3)CC2)ncn1 | 1873717 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1] | Cc1cc4ncn1.N14CCC6CC1.c15cccnn1.C56 |
CSc1nc(-c2ccccc2)nc(N2CCOCC2)c1C(C)=O | 17929 | [C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Branch1][C][C][=O] | c15nc6nc3c14.c16ccccc1.N13CCOCC1.C4(C)=O.CS5 |
CC(NC(=O)CC1CCCCC1)c1nc(-c2ccncc2)no1 | 1703383 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | C16CCCCC1.c15nc7no1.c17ccncc1.C3(=O)C6.CC45.N34 |
Cc1ccc(OCC(=O)N2CCC(CC(N)=O)CC2)cc1 | 1835703 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5cc1.N13CCC6CC1.C4C3=O.C6C(N)=O.O45 |
COc1ccc(-n2cnnn2)c(NC(=O)c2ccccc2F)c1 | 130483 | [C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1] | c14ccc7c5c1.c16ccccc1F.n17cnnn1.C36=O.CO4.N35 |
CCC(NC(=O)c1cccc(OC)c1F)c1ccc2c(c1)OCCO2 | 1384757 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16cccc4c1F.CCC57.C36=O.N35.O4C |
COc1cccc(OS(=O)(=O)c2cccc(C(C)=O)c2)c1 | 285267 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | O4S(=O)(=O)c1cccc5c1.c13cccc4c1.C5(C)=O.CO3 |
O=C(CCn1ccc2cc(Cl)ccc21)NCc1ncc[nH]1 | 1353908 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | n15ccc2cc(Cl)ccc21.O=C3CC5.c16ncc[nH]1.N34.C46 |
COc1ccc(-c2cc(C(=O)N3CCOCC3)no2)cc1 | 83092 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c17cc6no1.N14CCOCC1.C46=O.CO5 |
COc1ccc(CNC(=O)C2C=CCN2S(C)(=O)=O)cc1 | 1785003 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | c14ccc8cc1.C17C=CCN16.S6(C)(=O)=O.C37=O.CO4.C58.N35 |
Cn1nc(-c2cccnc2)c2c1CN(c1ncc(F)cn1)CCC2 | 1751225 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][Branch1][N][C][=N][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C][C][Ring1][=C] | Cn1nc4c2c1CN3CCC2.c13ncc(F)cn1.c14cccnc1 |
O=C(Cn1cc(Cl)cn1)c1ccc2c(c1)CCC2 | 502967 | [O][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c13ccc2c(c1)CCC2.n14cc(Cl)cn1.O=C3C4 |
Cn1ccnc1C(NC(=O)c1cc(Cl)c[nH]1)c1ccccc1 | 598625 | [C][N][C][=C][N][=C][Ring1][Branch1][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1ccnc15.c14cc(Cl)c[nH]1.c16ccccc1.C356.C24=O.N23 |
CCCC(C)c1nnc(NC(=O)c2cccc(F)c2)s1 | 1850060 | [C][C][C][C][Branch1][C][C][C][=N][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][#C] | c15cccc(F)c1.c16nnc4s1.CCCC6C.C35=O.N34 |
CN(CC1CCCCO1)C(=O)c1ccc(OCC2CC2)cc1 | 757265 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O] | c17ccc5cc1.C18CCCCO1.CN36.C37=O.C19CC1.C68.O45.C49 |
CCn1ncc(-c2ccc3c(c2)CCCC3)c(C(C)=O)c1=O | 1142703 | [C][C][N][N][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring1][=O] | c16ccc2c(c1)CCCC2.n15ncc6c4c1=O.C4(C)=O.CC5 |
C=C(C)COc1ccccc1C(=O)N(C)CC(C)N1CCOCC1 | 752505 | [C][=C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c14ccccc17.N16CCOCC1.C=C(C)C3.C5C6C.C27=O.N25C.O34 |
CC(C)(C)OC(=O)N1CCn2cnc(CO)c2C1 | 1317091 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][Ring1][O] | N14CCn2cnc6c2C1.CC5(C)C.C34=O.O35.C6O |
COc1ccc(C2CCCN2C(=O)CC2C=CCC2)cc1OC | 528944 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc7cc15.C17CCCN13.C16C=CCC1.C3(=O)C6.CO4.O5C |
Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccncc1 | 1785434 | [C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1cc(=O)n2c(n1)SCC2CC3=O.c14ccncc1.N34 |
CC(NC(=O)c1cccnc1)c1cccc(N2CCCC2)c1 | 1305452 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c17cccc5c1.c16cccnc1.N15CCCC1.CC47.C36=O.N34 |
N#Cc1c[nH]c(C(=O)NC2CCN(c3cccc(Cl)c3)C2)c1 | 1217506 | [N][#C][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring2] | N#Cc1c[nH]c7c1.c15cccc(Cl)c1.C16CCN5C1.C47=O.N46 |
CCCCN(C)S(=O)(=O)c1cc(OC)c(OC)cc1F | 991139 | [C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][F] | S5(=O)(=O)c1cc2c3cc1F.CCCC4.N45C.O2C.O3C |
O=C(Cn1cccc1)NCc1cccc(Oc2ccccn2)c1 | 1754200 | [O][=C][Branch1][=Branch2][C][N][C][=C][C][=C][Ring1][Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c18cccc5c1.c14ccccn1.n17cccc1.O=C3C7.N36.C68.O45 |
Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCCn1cccc1 | 963055 | [C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][C][=C][C][=C][Ring1][Branch1] | Cn1nc7cc15.c17ccc(F)cc1.n16cccc1.C4CC6.C35=O.N34 |
Cc1ccc(N)cc1OCC(=O)NCCC(C)C | 677867 | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C] | Cc1ccc(N)cc14.C5CC(C)C.C3C2=O.O34.N25 |
CCN(Cc1cccs1)C(=O)c1cccc(-n2cccn2)n1 | 1184559 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c16cccc8n1.c17cccs1.n18cccn1.N345.C36=O.CC4.C57 |
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCC3)s1 | 1802288 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][S][Ring2][Ring1][C] | Cc1ccc(S4(=O)=O)s1.c15ccc2c(c1)CCC2.N45 |
CC(C)N1CC(C(=O)OCC(=O)NC2CCCCC2)CC1=O | 1200742 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] | N18CC7CC1=O.C16CCCCC1.C5C4=O.CC8C.C37=O.O35.N46 |
CC(O)(CC(=O)Nc1cccc(F)c1)C(F)(F)F | 598123 | [C][C][Branch1][C][O][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | CC(O)(CC2=O)C(F)(F)F.c13cccc(F)c1.N23 |
Cc1cc(N2CCCC(Cc3ncccn3)C2)ncn1 | 1029758 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][#Branch2][C][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1] | Cc1cc4ncn1.N14CCCC6C1.c15ncccn1.C56 |
CCc1nnc(NC(=O)c2cc(=O)oc3cc(OC)ccc23)s1 | 559679 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][=N][Ring1][Branch2][S][Ring2][Ring1][Branch1] | c17cc(=O)oc2cc5ccc12.c18nnc6s1.C47=O.CC8.N46.O5C |
CC(=O)c1ccc(NC(=O)CCNC(=O)OC(C)(C)C)cc1C | 1366045 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][C] | c18ccc7cc1C.C3(=O)CC6.C5(C)(C)C.CC8=O.C24=O.N37.N46.O25 |
CCc1ccc(NC(=O)CC2C(=O)N=C3Nc4ccccc4N32)cc1 | 1620513 | [C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | C17C(=O)N=C2Nc3ccccc3N21.c18ccc6cc1.C5(=O)C7.CC8.N56 |
COC(=O)CC(NC(=O)c1ccc2c(c1)OCO2)c1cccs1 | 441607 | [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2c(c1)OCO2.C3(=O)CC57.c17cccs1.C46=O.CO3.N45 |
O=C(Nc1ccc(NC(=O)c2ccoc2)cc1)c1ccc(Cl)cc1 | 1667392 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc6cc1.c17ccc(Cl)cc1.c18ccoc1.O=C37.C48=O.N35.N46 |
O=C(OCCNc1cccnn1)C1CC1c1ccc(F)cc1F | 1287008 | [O][=C][Branch1][=N][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c17ccc(F)cc1F.c15cccnn1.C16CC17.O=C26.C3C4.O23.N45 |
Cc1nc(C(=O)Nc2cccc(COCC3CC3)c2)ccc1C#N | 924295 | [C][C][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C][#N] | Cc1nc8ccc1C#N.c17cccc%10c1.C48=O.C19CC1.N47.C5%10.O56.C69 |
CC(=O)Oc1ccc(Cl)cc1C=c1sc2nc(C)nn2c1=O | 627378 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][S][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | c14ccc(Cl)cc1C=c1sc2nc(C)nn2c1=O.CC3=O.O34 |
O=C(COC(=O)c1ccc(F)cc1)Nc1ccccc1F | 52625 | [O][=C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc(F)cc1.c15ccccc1F.O=C3C4.C26=O.O24.N35 |
CCN(CCC#N)C(=O)c1c(Cl)cccc1Cl | 570076 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c15c(Cl)cccc1Cl.C4CC#N.N234.C25=O.CC3 |
Cc1onc2c(=O)n(CC(=O)NCC3CC3)nc(-c3ccccc3)c12 | 812713 | [C][C][O][N][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch2][Ring2][Ring1][Branch1] | Cc1onc2c(=O)n6nc8c12.c18ccccc1.C6C4=O.C17CC1.N45.C57 |
Cn1cnc(CNC(=O)N(Cc2cccc(F)c2)C2CC2)n1 | 1430489 | [C][N][C][=N][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | c19cccc(F)c1.Cn1cnc8n1.C34=O.N467.C17CC1.C58.N35.C69 |
COC(=O)c1ccc2c(c1)nc(C1CC1)n2CCO | 1101989 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][O] | c14ccc2c(c1)nc6n25.C34=O.C16CC1.C5CO.CO3 |
CC(NC(=O)COc1ncnc2ccccc12)c1ccccc1Cl | 513807 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ncnc2ccccc12.c17ccccc1Cl.C3(=O)C4.CC67.N36.O45 |
Cc1cccc(CNC(=O)Cc2cccc(OCC#N)c2)n1 | 1347846 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | Cc1cccc7n1.c18cccc5c1.C3(=O)C8.C4C#N.C67.N36.O45 |
Cc1nnc(CNCc2c(F)cccc2Cl)n1C1CC1 | 1486568 | [C][C][=N][N][=C][Branch1][S][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Ring1][S][C][C][C][Ring1][Ring1] | c16c(F)cccc1Cl.Cc1nnc5n17.C17CC1.C35.N34.C46 |
CN(Cc1ccc2c(c1)OCO2)C(=O)CCc1cccs1 | 827664 | [C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2c(c1)OCO2.C3(=O)CC5.c15cccs1.CN34.C46 |
O=C1NCCN(Cc2cnc(C3CC3)s2)C1c1ccccc1 | 1435072 | [O][=C][N][C][C][N][Branch1][S][C][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCCN4C16.c15cnc7s1.c16ccccc1.C17CC1.C45 |
COc1ccc(C(=O)NC(C)C2CCCO2)c(O)c1 | 460638 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][P] | c14ccc6c(O)c1.C17CCCO1.C36=O.C57C.CO4.N35 |
Cc1cccc(NC(=O)C(C)n2ncc3ccccc3c2=O)c1 | 878118 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | n16ncc2ccccc2c1=O.Cc1cccc5c1.C4(=O)C6C.N45 |
Cc1nc(CNS(=O)(=O)c2ccccc2C(F)(F)F)cs1 | 565271 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccccc16.Cc1nc5cs1.C6(F)(F)F.C35.N34 |
COc1ccnc(NCCNS(=O)(=O)c2ccc(C)cc2)n1 | 370870 | [C][O][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | S6(=O)(=O)c1ccc(C)cc1.c13ccnc7n1.C4C5.CO3.N47.N56 |
Cc1cccc(C)c1NS(=O)(=O)c1cccc(C#N)c1 | 155777 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | S2(=O)(=O)c1cccc(C#N)c1.Cc1cccc(C)c13.N23 |
CNC(=O)Cc1ccc(NC(C)C(=O)NCc2ccccc2C)cc1 | 1702797 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c18ccc7cc1.c19ccccc1C.C5(C)C4=O.C3(=O)C8.CN3.N57.N46.C69 |
CCN(CCC#N)C(=O)COc1ccc(F)c(Cl)c1 | 1233734 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | c14ccc(F)c(Cl)c1.C6CC#N.C2(=O)C3.N256.CC5.O34 |
Cc1sc2ncnc(NCCC(=O)N(C)C)c2c1C | 493208 | [C][C][S][C][=N][C][=N][C][Branch1][=N][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=C][C][=Ring1][P][C] | Cc1sc2ncnc5c2c1C.C4CC3=O.N3(C)C.N45 |
CCNC(=O)COC(=O)c1cc(=O)[nH]c2ccccc12 | 177513 | [C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.C4(=O)C5.C37=O.CC6.N46.O35 |
Fc1ccccc1C1CN(Cc2ccc(-n3cncn3)cc2)CCO1 | 1920680 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][O][Ring2][Ring1][C] | Fc1ccccc17.C17CN4CCO1.c15ccc6cc1.n16cncn1.C45 |
CCC1CCCN(C(=O)c2cc3cc(F)ccc3[nH]2)C1 | 418969 | [C][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring2][Ring1][C] | c15cc2cc(F)ccc2[nH]1.C16CCCN4C1.C45=O.CC6 |
Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)c2cccc(Cl)c2)n1 | 1088445 | [C][C][=C][C][Branch1][C][C][=C][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc(C)c6c4n1.c15cccc(Cl)c1.c16noc(C)n1.C35=O.N34 |
CCCCNC(=O)c1ccc(CNC(=O)c2occc2C)cc1 | 1218872 | [C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][=C][Ring1][S] | c18ccc9cc1.c17occc1C.CCCC5.C38=O.C47=O.N35.C69.N46 |
O=C(Nc1ccc(-c2cc(CO)n[nH]2)cc1)C1CC1 | 1884300 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=C][C][Branch1][Ring1][C][O][=N][NH1][Ring1][#Branch1][C][=C][Ring1][=N][C][C][C][Ring1][Ring1] | c14ccc7cc1.c17cc6n[nH]1.O=C35.C15CC1.N34.C6O |
COc1cc(CN2CCOC3(CCC3)C2)ccc1OC(C)C | 1446153 | [C][O][C][=C][C][Branch1][P][C][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2][=C][C][=C][Ring1][S][O][C][Branch1][C][C][C] | N17CCOC2(CCC2)C1.c15cc8ccc16.C4(C)C.CO5.C78.O46 |
CC(C)CNC(=O)c1cccc(S(=O)(=O)NCC2CCCO2)c1 | 349152 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c17cccc(S6(=O)=O)c1.C18CCCO1.CC(C)C4.C37=O.N34.N56.C58 |
Cc1ccsc1C(=O)Nc1ccc(Br)cc1N | 456975 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N] | c13ccc(Br)cc1N.Cc1ccsc14.C24=O.N23 |
COc1ccc(C(=O)NCCn2ncccc2=O)c(OC)c1 | 218179 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c14ccc7c5c1.n18ncccc1=O.C37=O.C6C8.CO4.N36.O5C |
CN(C)C(=O)N1CC2COCC2(CNS(C)(=O)=O)C1 | 1500663 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][Branch1][Branch1][O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=C] | N14CC2COCC27C1.S6(C)(=O)=O.CN3C.C34=O.C57.N56 |
CCCCCn1nnc(S(=O)(=O)c2ccccc2)c1N | 841150 | [C][C][C][C][C][N][N][=N][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N] | n13nnc(S(=O)(=O)c2ccccc2)c1N.CCCCC3 |
Cc1cc(C(=O)Nc2ccnc(-c3ccccc3)n2)n(C)n1 | 1441614 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][N][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | Cc1cc6n(C)n1.c15ccnc7n1.c17ccccc1.C46=O.N45 |
CN(Cc1cc(=O)n(C)c(=O)n1C)S(=O)(=O)c1ccccc1 | 599450 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14cc(=O)n(C)c(=O)n1C.S3(=O)(=O)c1ccccc1.CN23.C24 |
CCc1ccccc1N1CC(C(=O)NCc2cnc(C)s2)CC1=O | 1571566 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][#C][=O] | c17ccccc18.N18CC5CC1=O.c16cnc(C)s1.C35=O.CC7.N34.C46 |
O=C(Nc1cccnc1)c1cc2c(=O)c3ccccc3oc2o1 | 544515 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][O][Ring1][=C] | c16cc2c(=O)c3ccccc3oc2o1.c15cccnc1.O=C46.N45 |
CCNC(=O)N1CCN(C(=O)c2ccc(Cl)cc2)CC1 | 655283 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | N14CCN5CC1.c17ccc(Cl)cc1.C34=O.C57=O.CC6.N36 |
COc1cc(OC)c(-c2cn(C3CCC(O)CC3)nn2)cc1Cl | 1420292 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][Ring2][Cl] | c14cc5c7cc1Cl.C16CCC(O)CC1.c17cn6nn1.CO4.O5C |
CCCC1CN(c2noc(C)n2)CC1NC(=O)COC | 1740823 | [C][C][C][C][C][N][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][Ring1][O][N][C][=Branch1][C][=O][C][O][C] | C17CN5CC16.c15noc(C)n1.C3(=O)C4.CCC7.N36.O4C |
COc1ccc(NC(=O)C2CC2)cc1S(N)(=O)=O | 147878 | [C][O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N][S][Branch1][C][N][=Branch1][C][=O][=O] | c14ccc5cc1S(N)(=O)=O.C36=O.C16CC1.CO4.N35 |
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