SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)N1CCCN(c2c(N)c(C)nn2C)CC1 | 573369 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#C][C][=C][Branch1][C][N][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][C][Ring1][#C] | N13CCCN4CC1.c14c(N)c(C)nn1C.CC3=O |
Fc1ccc(Cc2noc(NCC3CCCO3)n2)cc1 | 952300 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=N][O][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc8cc1.c17noc5n1.C16CCCO1.C78.N45.C46 |
C#Cc1cccc(NC(=O)NCc2ccc(OC)c(OC)c2OC)c1 | 630721 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C][=C][Ring2][Ring1][#Branch1] | c1%10ccc5c6c17.C#Cc1cccc9c1.C34=O.N39.N48.C8%10.O5C.O6C.O7C |
COc1c(Cl)cccc1NC(=O)c1cc(Br)cn1C | 777938 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C] | c13c4cccc1Cl.c15cc(Br)cn1C.C25=O.CO3.N24 |
CCOc1ccc(-c2cnn(CC)c(=O)c2CO)cc1CC | 1143438 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C][O][C][=C][Ring1][P][C][C] | c18cnn5c(=O)c16.c14ccc8cc17.CC3.O34.C5C.C6O.C7C |
N#Cc1cc2ccccc2nc1NCCCOC1CCOC1 | 1479913 | [N][#C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][O][C][C][C][O][C][Ring1][Branch1] | N#Cc1cc2ccccc2nc16.C14CCOC1.C5CC3.N56.O34 |
COc1ccc(NC(=O)CC2NC(=O)c3ccccc32)cn1 | 1032037 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring2] | C4(=O)CC1NC(=O)c2ccccc21.c15ccc6cn1.CO5.N46 |
CC(C)Sc1ccccc1NCc1nsc(N(C)C)n1 | 1341973 | [C][C][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2] | c17ccccc15.c16nsc4n1.CC3C.N4(C)C.S37.N25.C26 |
CNCC(=O)OCc1cc(Cl)c(OC)cc1Cl | 1118377 | [C][N][C][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][Cl] | c16cc(Cl)c4cc1Cl.C5C2=O.CN5.O23.C36.O4C |
O=C(Nc1ccc(-n2cccn2)cc1)C1CC1(Cl)Cl | 1559173 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl] | c14ccc6cc1.n16cccn1.C15CC1(Cl)Cl.O=C35.N34 |
Cc1cc(N2CCC(c3cc(=O)[nH]c(C)n3)C2)ncn1 | 1873718 | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][C][C][=N][Ring1][Branch2][C][Ring1][=N][=N][C][=N][Ring2][Ring1][Ring1] | c15cc(=O)[nH]c(C)n1.Cc1cc4ncn1.N14CCC5C1 |
CC(=O)Nc1cccc(-n2cnnc2SCc2cccc(F)c2)c1 | 233564 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc7c1.c16cccc(F)c1.n17cnnc18.CC3=O.N35.S48.C46 |
CN(Cc1ccncc1)C(=O)NCc1ccnc(OC2CCCC2)c1 | 613887 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][Ring1][N] | c1%10ccnc5c1.c19ccncc1.C16CCCC1.CN37.C34=O.C79.N48.C8%10.O56 |
COc1ccc(O)c(C(=O)N(C)Cc2cscn2)c1 | 1823849 | [C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1][=C][Ring1][P] | c14ccc(O)c6c1.c17cscn1.C36=O.N35C.CO4.C57 |
Cc1cc(NC(=O)N2CCC3(C2)OCCO3)c2ncccc2c1 | 1425662 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][O][C][C][O][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc6c2ncccc2c1.N15CCC2(C1)OCCO2.C45=O.N46 |
NC(=O)NCCCCC(=O)Nc1ccc(F)cc1 | 405426 | [N][C][=Branch1][C][=O][N][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C4CCCC3=O.c15ccc(F)cc1.NC2=O.N24.N35 |
Cc1nn(C)c(C)c1NC(=O)CNc1ccc2c3c(cccc13)CC2 | 1187111 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring1][=Branch2] | c17ccc2c3c(cccc13)CC2.Cc1nn(C)c(C)c16.C4(=O)C5.N46.N57 |
CCNC(=O)CN(CC)S(=O)(=O)Cc1ccccc1Cl | 892589 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17ccccc1Cl.S6(=O)(=O)C7.C2(=O)C4.N456.CC3.N23.C5C |
Cc1occc1-c1nnc(CCC(=O)NCc2cccs2)o1 | 540179 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=N][N][=C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][O][Ring1][S] | Cc1occc17.c17nnc5o1.C5CC3=O.c16cccs1.N34.C46 |
CCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)C)c1 | 481893 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][=N] | c15ccc(Cl)c(S4(=O)=O)c1.CCC3.C25=O.N4(C)C.N23 |
Cc1nc(N(CCO)CCO)c2cc(-c3ccccc3)sc2n1 | 1621092 | [C][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring1][O][=N][Ring2][Ring1][=Branch1] | Cc1nc6c2cc7sc2n1.c17ccccc1.N456.C4CO.C5CO |
CCC1CCCN(C(=O)NCC(C2CCOC2)N2CCOCC2)C1 | 1720199 | [C][C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | C17CCCN3C1.N16CCOCC1.C18CCOC1.C5C68.C34=O.CC7.N45 |
COC(=O)N1CCC(NC(=O)Nc2ccc(Cl)cc2)CC1 | 901632 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCC8CC1.c17ccc(Cl)cc1.C34=O.C56=O.CO3.N58.N67 |
CCN1CCc2nc(NC(=O)c3c(C)nn(C)c3C)sc2C1 | 1539561 | [C][C][N][C][C][C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][S][C][=Ring1][S][C][Ring2][Ring1][Ring2] | N15CCc2nc6sc2C1.c17c(C)nn(C)c1C.C47=O.CC5.N46 |
Cc1csc(CN(C)C(=O)CSc2nnc3ccccn23)n1 | 1543242 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c18nnc2ccccn12.Cc1csc7n1.C4(=O)C6.N45C.C57.S68 |
CC1CC(c2ccc3ccccc3n2)Cn2nc(N)nc21 | 1253712 | [C][C][C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CC1CC4Cn2nc(N)nc21.c14ccc2ccccc2n1 |
O=C(c1cccc(N2CCNC2=O)c1)N1CC2CC=CCC2C1 | 1752219 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][N][C][C][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=Branch2] | N13CC2CC=CCC2C1.c14cccc5c1.N15CCNC1=O.O=C34 |
COc1ccc(C2CCCN2C(=O)CNS(C)(=O)=O)cc1 | 778773 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring1] | c14ccc7cc1.C17CCCN13.C3(=O)C5.S6(C)(=O)=O.CO4.N56 |
Cn1c(C(=O)Oc2ccc(Br)cc2F)cccc1=O | 1334418 | [C][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][C][=C][C][Ring1][P][=O] | Cn1c5cccc1=O.c14ccc(Br)cc1F.C35=O.O34 |
Cc1ccc(NC(=O)Cc2cn3ccsc3n2)c(Cl)c1 | 272304 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | Cc1ccc5c(Cl)c1.c16cn2ccsc2n1.C4(=O)C6.N45 |
C#CCN1CCC(C(=O)Nc2cnn(C(C)(C)C)c2)CC1 | 923533 | [C][#C][C][N][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Ring2][Ring1][C] | N14CCC6CC1.c15cnn7c1.C7(C)(C)C.C#CC4.C36=O.N35 |
Cc1cc(C)n(C(C)C(=O)Nc2ccc(N)cc2C)n1 | 353073 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][N][=Ring2][Ring1][Ring1] | c14ccc(N)cc1C.Cc1cc(C)n5n1.C5(C)C3=O.N34 |
O=C(Nc1nncs1)c1cc(S(=O)(=O)N2CCCC2)cs1 | 135325 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][=N] | c16cc(S4(=O)=O)cs1.c15nncs1.N14CCCC1.O=C36.N35 |
Cc1cc(C)cc(C(=O)NC2CNc3ccccc3C2)c1 | 302081 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | C15CNc2ccccc2C1.Cc1cc6cc(C)c1.C46=O.N45 |
COC(=O)C1(NC(=O)COc2cccc(F)c2)CCCCC1 | 241565 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][C][C][Ring2][Ring1][C] | C178CCCCC1.c16cccc(F)c1.C4(=O)C5.C38=O.CO3.N47.O56 |
Cc1nn(-c2ccccc2)c(C)c1CNC(=O)C1CCCN1C(N)=O | 1896882 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] | Cc1nn8c(C)c17.c18ccccc1.C16CCCN14.C36=O.C4(N)=O.C57.N35 |
CC(C)c1noc(OCC(=O)N2CCN(C(=O)C3CC3)CC2)n1 | 950610 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.c19noc7n1.C6C4=O.CC9C.C58=O.C18CC1.O67 |
CCCN(C(=O)c1nccnc1N)C1CC(OCC)C12CCCC2 | 1103515 | [C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][Ring2][O][C][C][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1] | C17CC5C12CCCC2.c18nccnc1N.CCC6.N367.C38=O.O45.C4C |
Cc1nn(C)cc1CN(C)C(=O)NC1CCCCC1 | 220697 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1nn(C)cc16.C15CCCCC1.N24C.C23=O.C46.N35 |
CC1CN(CC2CCCCO2)CCN1c1nccs1 | 1450852 | [C][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][N][Ring1][=N][C][=N][C][=C][S][Ring1][Branch1] | CC1CN3CCN14.C15CCCCO1.c14nccs1.C35 |
CCOC(=O)CN(C(=O)c1ccc(=O)n(C)n1)c1ccc(F)cc1 | 1222711 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc(=O)n(C)n1.c16ccc(F)cc1.C2(=O)C5.N356.C37=O.CC4.O24 |
Cc1csc2cc(C(=O)N3CCN(c4ccccc4)CC3)cnc12 | 1873035 | [C][C][=C][S][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1csc2cc7cnc12.N15CCN6CC1.c16ccccc1.C57=O |
COCC(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 | 1655403 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S] | N13CCN5CC1.c15ccc6cn1.C4C3=O.C6(F)(F)F.CO4 |
OC1CCN(c2ncccn2)C1Cc1ccccc1 | 1512174 | [O][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | OC1CCN3C14.c13ncccn1.c15ccccc1.C45 |
O=C(CN1CCCCC1=O)NCc1ccc(OC2CCCC2)nc1 | 1564849 | [O][=C][Branch1][O][C][N][C][C][C][C][C][Ring1][=Branch1][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][N][=C][Ring1][N] | N17CCCCC1=O.c18ccc4nc1.C15CCCC1.O=C3C7.N36.C68.O45 |
CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)C(C)C)ccc1F | 1205116 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=N][F] | S6(=O)(=O)c1cc7ccc1F.N346.C27=O.N25C.C5(C)C.CC3.C4C |
COCCNS(=O)(=O)c1ccc(C#N)c(Cl)c1 | 650526 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc(C#N)c(Cl)c1.C2C3.CO2.N34 |
CC(NC(=O)N1CCC(C(N)=O)CC1)c1ccc(C(F)(F)F)cc1 | 579166 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | N13CCC5CC1.c16ccc7cc1.C7(F)(F)F.CC46.C23=O.C5(N)=O.N24 |
CCNC(=O)N1CCc2ccc(NC(=O)c3cc(C)sc3C)cc21 | 1080069 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | N15CCc2ccc8cc21.c19cc(C)sc1C.C45=O.C69=O.CC7.N47.N68 |
Cc1cc(OC(F)F)c(C(=O)N2CCC(O)C2)s1 | 1076344 | [C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][S][Ring1][P] | Cc1cc4c5s1.N13CCC(O)C1.O4C(F)F.C35=O |
Cc1cc(C(=O)NCC(=O)NCCc2cccc(Cl)c2)nn1C | 1644619 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][N][Ring2][Ring1][Branch1][C] | Cc1cc7nn1C.c18cccc(Cl)c1.C5C4=O.C37=O.C6C8.N35.N46 |
Cc1ccc(C(=O)CSc2nsc(C)c2C#N)cc1 | 45625 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][S][C][=N][S][C][Branch1][C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][C] | c15nsc(C)c1C#N.Cc1ccc4cc1.C4(=O)C3.S35 |
COC(C)C(=O)NCC(=O)NCc1ccccn1 | 1661488 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccn1.C4(C)C2=O.C5C3=O.CO4.N25.N36.C67 |
O=C(NCCCN1CCCC1=O)NC12CC3CC(CC(C3)C1)C2 | 1594145 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C127CC3CC(CC(C3)C1)C2.N18CCCC1=O.C6CC8.O=C45.N46.N57 |
COC(=O)Cc1cc(=O)c2c(C)nn(-c3ccc(OC)cc3)c2[nH]1 | 253721 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][=C][NH1][Ring2][Ring1][Ring1] | c16cc(=O)c2c(C)nn7c2[nH]1.c17ccc5cc1.C4(=O)C6.CO4.O5C |
COC(=O)CC(c1ccc(OC)c(Cl)c1)C(C)C | 554425 | [C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][C] | C2(=O)CC4C(C)C.c14ccc3c(Cl)c1.CO2.O3C |
C#CCN1CCN(CC(=O)NCC(C)(C)N2CCOCC2)CC1 | 1367437 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.N17CCOCC1.C6C7(C)C.C5C3=O.C#CC4.N36 |
COc1cc(C(C)C)ccc1C(O)CCCCO | 1581458 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][O][C][C][C][C][O] | c12cc3ccc14.C4(O)CCCCO.C3(C)C.CO2 |
C=CCOCC1c2nnn(C)c2CCN1Cc1ccncc1 | 1493053 | [C][=C][C][O][C][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][N][Ring1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | C4C1c2nnn(C)c2CCN15.c16ccncc1.C=CC3.O34.C56 |
CCC(C)N(Cc1cccnc1)C(=O)c1cccc(F)c1OC | 753473 | [C][C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C] | c16cccc(F)c13.c17cccnc1.CCC4C.N245.C26=O.C57.O3C |
Cc1cc(=O)n(CC(=O)Nc2ccccc2)c(-c2ccccc2)n1 | 786024 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1cc(=O)n5c6n1.c14ccccc1.c16ccccc1.C5C3=O.N34 |
Nc1cccc(-c2csc3nnc(C4CCCCC4)n23)c1 | 1138758 | [N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16csc2nnc5n12.Nc1cccc6c1.C15CCCCC1 |
Cn1cc(C(=O)NC(Cc2ccsc2)c2nccs2)ccc1=O | 1609589 | [C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][Ring2][Ring1][Branch1][=O] | Cn1cc5ccc1=O.c17ccsc1.c16nccs1.C46C7.C35=O.N34 |
CCC(C(=O)Nc1ccc(OC)cc1)n1nnc2ccccc2c1=O | 112412 | [C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16nnc2ccccc2c1=O.c15ccc4cc1.CCC6C3=O.N35.O4C |
COCCn1cc(NC(=O)c2n[nH]c(C)c2N)cn1 | 718356 | [C][O][C][C][N][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=N][Ring1][#C] | c16n[nH]c(C)c1N.n17cc5cn1.C4C7.C36=O.CO4.N35 |
CC(NC(=O)c1ccccc1CN1CCOCC1)c1ccccn1 | 309767 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc17.N14CCOCC1.c16ccccn1.CC36.C25=O.N23.C47 |
C=CCN(Cc1ccccc1)C(=O)CCc1c(C)nc(C)[nH]c1=O | 1049717 | [C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O] | c16c(C)nc(C)[nH]c1=O.c15ccccc1.C2(=O)CC6.C=CC3.N234.C45 |
CC(C)CN(C(=O)CSc1nnc(N2CCCC2)s1)C1CC1 | 1680006 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][Ring1][Ring1] | c18nnc6s1.N16CCCC1.CC(C)C4.C3(=O)C5.N347.C17CC1.S58 |
FC(F)(F)Oc1ccccc1NCc1ccccn1 | 1619991 | [F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c12ccccc14.c15ccccn1.FC(F)(F)O2.N34.C35 |
CCN1C(=O)CCc2cc(NC(=O)Nc3cn[nH]c3)ccc21 | 1476755 | [C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=C][Ring1][#C][Ring2][Ring1][Ring2] | CCN1C(=O)CCc2cc6ccc21.c17cn[nH]c1.C45=O.N46.N57 |
CC(=O)Nc1ccc(S(=O)(=O)NC2(C)Cc3ccccc3C2)cc1 | 1428838 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c17ccc(S6(=O)=O)cc1.C15(C)Cc2ccccc2C1.CC4=O.N47.N56 |
O=C(COCC1CCCO1)Nc1cc(C2CC2)n[nH]1 | 1836797 | [O][=C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | c16cc8n[nH]1.C17CCCO1.O=C3C4.C18CC1.O45.C57.N36 |
O=C(CC1CC2CCC1C2)Nc1ccc(-c2cc[nH]n2)cc1 | 404986 | [O][=C][Branch1][=N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | C15CC2CCC1C2.c14ccc6cc1.c16cc[nH]n1.O=C3C5.N34 |
CN(C(=O)Cn1ccccc1=O)C1c2ccccc2-c2ccccc21 | 1237911 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | CN3C1c2ccccc2-c2ccccc21.n14ccccc1=O.C3(=O)C4 |
COc1ccccc1CNC(=O)NCc1ccccc1Cl | 1810729 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c14ccccc17.c18ccccc1Cl.C23=O.CO4.C57.N25.N36.C68 |
Fc1cccnc1OC1CCC2C1OCCN2Cc1ccsc1 | 1492506 | [F][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1][O][C][C][N][Ring1][=Branch1][C][C][C][=C][S][C][=Ring1][Branch1] | C14CCC2C1OCCN25.Fc1cccnc13.c16ccsc1.O34.C56 |
CN(C)C(=O)COc1cccc(C(=O)N2CCOCC2C2CC2)c1 | 1369917 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][P] | c16cccc7c1.N14CCOCC18.C3(=O)C5.CN3C.C47=O.C18CC1.O56 |
CCC1CCCCN1c1ccc(S(N)(=O)=O)cc1N | 486398 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N] | c12ccc(S(N)(=O)=O)cc1N.C13CCCCN12.CC3 |
O=C(Nc1ccc2[nH]c(=O)oc2c1)c1cccc2ncccc12 | 26442 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14ccc2[nH]c(=O)oc2c1.c15cccc2ncccc12.O=C35.N34 |
COC(C)C(=O)NCc1cc(-c2ccccc2)no1 | 680227 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c16cc7no1.c17ccccc1.C4(C)C3=O.CO4.N35.C56 |
CC1CC1C(=O)NCC(=O)N1CCN(Cc2ccccc2)CC1 | 403005 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | N14CCN6CC1.c18ccccc1.CC1CC17.C5C4=O.C37=O.N35.C68 |
CC(=O)NCCNC(=O)NCCNC(=O)c1ccc(C)c(F)c1 | 612858 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c1%10ccc(C)c(F)c1.CC2=O.C6C7.C34=O.C8C9.C5%10=O.N26.N37.N48.N59 |
COc1cccc(OC(=O)CCC(=O)N2CCOCC2)c1 | 822308 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15cccc6c1.C3(=O)CCC4=O.N14CCOCC1.CO5.O36 |
CC(=O)N1CCCC1C(=O)Nc1ccc(Oc2ccc(C)cc2)nc1 | 597112 | [C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=C] | c17ccc5nc1.c16ccc(C)cc1.N13CCCC18.CC3=O.C48=O.N47.O56 |
CCS(=O)(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)C1CC1 | 740944 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][C][C][C][Ring1][Ring1] | c19ccc8cc1.CCS5(=O)=O.N456.C38=O.C17CC1.C16CC1.C49.N37 |
O=C1CCC(COC(=O)CCCc2ccccc2)N1 | 1188761 | [O][=C][C][C][C][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | O=C1CCC5N1.C3(=O)CCC6.c16ccccc1.C45.O34 |
COc1ccc(C(C)NC(=O)c2cccc3ncccc23)cc1OC | 1070112 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c18cccc2ncccc12.c15ccc9cc16.C79C.C48=O.CO5.N47.O6C |
Cc1cccnc1NC(=O)c1ccc(CN2CCCC2=O)cc1 | 733393 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | Cc1cccnc14.c15ccc7cc1.N16CCCC1=O.C35=O.N34.C67 |
CNC(=O)C1(C)CN(c2ccc(Cl)cc2)CCO1 | 1028811 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][=C] | C15(C)CN4CCO1.c14ccc(Cl)cc1.C35=O.CN3 |
COc1ccccc1-c1cc2nc(C)cc(NC(C)C)n2n1 | 342183 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][N][=C][Branch1][C][C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][N][Ring1][O][N][=Ring1][=C] | c16cc2nc(C)cc5n2n1.c13ccccc16.C4(C)C.CO3.N45 |
O=C(Nc1ccccc1-n1cnnn1)c1ccccn1 | 629665 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc15.c14ccccn1.n15cnnn1.O=C24.N23 |
CCNC(=O)CNC(=O)NCC1CCN(c2ccc(F)cc2)C1 | 901486 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N] | c19ccc(F)cc1.C1%10CCN9C1.C3(=O)C7.C45=O.CC6.N36.N47.N58.C8%10 |
CC1CCCN(C(=O)c2cc(N)n(-c3ccc(F)cc3)n2)C1 | 1851889 | [C][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][Ring2][Ring1][Branch1] | CC1CCCN4C1.c15cc(N)n6n1.c16ccc(F)cc1.C45=O |
CCN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1 | 750573 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | C16CCN5CC1.c17ccccc1.S5(C)(=O)=O.N234.C26=O.CC3.C47 |
COc1cc(NCC(=O)NC2CCCC2)cc(OC)c1 | 322719 | [C][O][C][=C][C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c14cc5cc7c1.C18CCCC1.C6C3=O.CO4.N67.N38.O5C |
CC(C)c1nc(CC(=O)N2CCN(c3ncccn3)CC2)cs1 | 429311 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][S][Ring2][Ring1][Ring2] | N14CCN5CC1.c16nc7cs1.c15ncccn1.C7C4=O.CC6C |
Cc1[nH]c2ccccc2c1C(=O)OCc1nccn1C | 1400860 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=N][C][=C][N][Ring1][Branch1][C] | Cc1[nH]c2ccccc2c15.c16nccn1C.C35=O.O34.C46 |
CCC(C)NC(=O)C(C)Nc1nc2ccccc2o1 | 1836042 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.C3(=O)C5C.CCC4C.N34.N56 |
COC(=O)C(C)NC(=O)C1Cc2ccccc2CN1 | 485604 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2] | C16Cc2ccccc2CN1.C3(=O)C5C.C46=O.CO3.N45 |
CCOc1ccc(C(C)NC(=O)CCc2c(C)nc(C)[nH]c2=O)cc1 | 241147 | [C][C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c18c(C)nc(C)[nH]c1=O.c15ccc7cc1.C3(=O)CC8.C67C.CC4.O45.N36 |
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