SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)N(CCCO)C(=O)Nc1ccccc1F | 504236 | [C][C][Branch1][C][C][N][Branch1][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.C5CCO.CC4C.N245.C23=O.N36 |
COC(=O)CNC(=O)C(C)Sc1nc(C)c(C)o1 | 633035 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1] | c16nc(C)c(C)o1.C3(=O)C5C.C2(=O)C4.CO2.N34.S56 |
Cc1cc(C(=O)COC(=O)CNC(=O)C2CCCCC2)c(C)n1C | 126324 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C] | Cc1cc8c(C)n1C.C17CCCCC1.C8(=O)C5.C3(=O)C6.C47=O.O35.N46 |
COC(=O)C1CN(C(=O)Cc2ccc(OC)cc2)c2ccccc2O1 | 797350 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | C16CN4c2ccccc2O1.c17ccc5cc1.C4(=O)C7.C36=O.CO3.O5C |
COC1CCCC(OC(=O)c2cc(C)sc2C)C1 | 923939 | [C][O][C][C][C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring1][S] | C14CCCC5C1.c16cc(C)sc1C.C36=O.CO4.O35 |
O=C(NCCN1CCOCC1)c1ccc(OCC2CCCO2)cc1 | 614864 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][#Branch2][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc5cc1.N17CCOCC1.C19CCCO1.O=C38.C6C7.N36.O45.C49 |
Cc1cc(C(=O)Nc2cc(C)nn2C)nc(N2CCOCC2)n1 | 970248 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc6nc5n1.c14cc(C)nn1C.N15CCOCC1.C36=O.N34 |
CC(=O)c1ccc(NCc2ccc3c(c2)OCO3)c(N)c1 | 1582452 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][C][N][=C][Ring2][Ring1][C] | c17ccc2c(c1)OCO2.c16ccc5c(N)c1.CC6=O.N45.C47 |
COc1ccccc1CNC(=O)COc1ccccc1NC(C)=O | 124615 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O] | c15ccccc19.c16ccccc18.C2(=O)C4.C3(C)=O.CO5.C79.N27.O46.N38 |
COc1ccc(SCC(=O)NCc2cccc(OC)c2)cc1 | 153446 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc9cc1.c18cccc5c1.C7C3=O.CO4.S79.N36.C68.O5C |
CC1CCN(S(=O)(=O)c2cnn(-c3ccccn3)c2)CC1 | 1011414 | [C][C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][O][C][C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cnn5c1.CC1CCN4CC1.c15ccccn1 |
CC(=O)c1ccc(S(C)(=O)=O)c(N2CCC(C)(C)C2)c1 | 1487150 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=C][N][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c14ccc(S(C)(=O)=O)c3c1.N13CCC(C)(C)C1.CC4=O |
Cc1nn(C)c(-c2ccc(-c3ccccc3)cc2)c1N | 1115987 | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][C][N] | Cc1nn(C)c4c1N.c14ccc5cc1.c15ccccc1 |
Cn1cc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)nn1 | 1522628 | [C][N][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=N][Ring2][Ring1][Branch1] | C4C#Cc1cccc6c1.Cn1cc5nn1.C6(F)(F)F.C35=O.N34 |
CCCN(CC(=O)OC)C(=O)c1sccc1C | 567214 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C] | c16sccc1C.C5C2=O.CCC4.N345.C36=O.O2C |
O=C(NCCc1cccs1)Nc1cnn(CC2CCCO2)c1 | 1232163 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O] | c16cnn7c1.c19cccs1.C18CCCO1.O=C34.C5C9.N35.N46.C78 |
CCNC(=O)Cn1c(=O)c(=O)n(C)c2ccccc21 | 460514 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N] | n15c(=O)c(=O)n(C)c2ccccc21.C3(=O)C5.CC4.N34 |
Cn1c(=O)c2c(nc3n(CCO)c(-c4cccs4)cn23)n(C)c1=O | 1584760 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][N][Branch1][Ring2][C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][N][Ring1][S][Ring1][=N][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(nc3n5c6cn23)n(C)c1=O.c16cccs1.C5CO |
CC1(C)CCC(CNC(=O)c2ccc(-n3cncn3)nc2)CC1 | 1323554 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][C][C][Ring2][Ring1][=Branch1] | CC1(C)CCC7CC1.c16ccc8nc1.n18cncn1.C46=O.C57.N45 |
Cc1nn(C)c2c1C(c1ccc(F)c(F)c1)CC(=O)N2 | 1004444 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Ring1][#C] | Cc1nn(C)c2c1C(c1ccc(F)c(F)c1)CC(=O)N2 |
COC(=O)CNC(=O)CCNC(=O)c1cccs1 | 412243 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | C3(=O)CC6.c17cccs1.C2(=O)C5.C47=O.CO2.N35.N46 |
C#CCNC(C)(C(=O)OC)c1ccccc1OCC | 729326 | [C][#C][C][N][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C] | c17ccccc14.C67(C)C2=O.C#CC5.N56.O2C.O34.C3C |
Cc1ccccc1OC(=O)CCc1nc(-c2ccsc2)no1 | 723369 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2] | Cc1ccccc14.c15nc6no1.C3(=O)CC5.c16ccsc1.O34 |
CC(C)CC1COCCN1CC(=O)NCC1CC1 | 1045992 | [C][C][Branch1][C][C][C][C][C][O][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | C15COCCN13.CC(C)C5.C3C2=O.C16CC1.N24.C46 |
CN(C)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1 | 527120 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c14ccc5cc1.N13CCCC6C1.C6(F)(F)F.CN4C.C35=O |
O=S(=O)(Cc1cccc2ccccc12)c1nccn1C1CC1 | 855251 | [O][=S][=Branch1][C][=O][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] | O=S(=O)(C3)c1nccn14.c13cccc2ccccc12.C14CC1 |
COc1ccc(CC(=O)Cc2ccc(F)cc2)cc1OC | 426585 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][O][C] | c13ccc5cc14.c16ccc(F)cc1.C5C(=O)C6.CO3.O4C |
COc1ccc2c(c1)OCC(CNC(=O)c1cn(C)c(=O)[nH]c1=O)C2 | 1405564 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O][C][Ring2][Ring1][Ring2] | c14ccc2c(c1)OCC7C2.c16cn(C)c(=O)[nH]c1=O.C36=O.CO4.C57.N35 |
CCCCc1cccc(C(=O)Nc2ccccc2)n1 | 511900 | [C][C][C][C][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | c16cccc5n1.c14ccccc1.CCCC6.C35=O.N34 |
O=C(CCNC(=O)c1ccc(F)cc1)Nc1cc[nH]n1 | 692076 | [O][=C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][=C][NH1][N][=Ring1][Branch1] | c16ccc(F)cc1.O=C2CC4.c15cc[nH]n1.C36=O.N34.N25 |
CS(=O)(=O)c1ccccc1C(=O)NCCC1=CCCCC1 | 407400 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | CS(=O)(=O)c1ccccc14.C3CC1=CCCCC1.C24=O.N23 |
Cc1cc(NC(=O)C(C)Nc2c(C)nn(-c3ccccc3)c2C)no1 | 441639 | [C][C][=C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=N][O][Ring2][Ring1][Branch2] | c17c(C)nn8c1C.Cc1cc6no1.c18ccccc1.C4(=O)C5C.N46.N57 |
Cc1nc(C)c(CNC(=O)c2cccc(N3CCCC3=O)c2)s1 | 1021059 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][S][Ring2][Ring1][=Branch1] | Cc1nc(C)c7s1.c16cccc8c1.N18CCCC1=O.C46=O.C57.N45 |
O=C(CNc1cccc(C#Cc2cccs2)c1)NC1CC1 | 408683 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=C][C][=C][C][Branch1][#Branch2][C][#C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=N][N][C][C][C][Ring1][Ring1] | c15cccc(C#Cc2cccs2)c1.O=C3C4.C16CC1.N45.N36 |
CCNC(=O)NC1(C(=O)NCCc2ccc(F)cc2F)CCCC1 | 951741 | [C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring2][Ring1][C] | c1%10ccc(F)cc1F.C179CCCC1.C34=O.C59=O.C8C%10.CC6.N36.N47.N58 |
CCOC(=O)CCN1C(=O)C(=O)c2cc(C)ccc21 | 485114 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)CCN1C(=O)C(=O)c2cc(C)ccc21.CC4.O34 |
Cc1nc(CNC(=O)COc2c(C)cccc2C)no1 | 1208357 | [C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=N][O][Ring2][Ring1][Ring1] | c15c(C)cccc1C.Cc1nc7no1.C3(=O)C4.C67.N36.O45 |
O=C(CSc1ncccc1Cl)NCc1ccco1 | 210934 | [O][=C][Branch1][N][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ncccc1Cl.c15ccco1.O=C2C4.S46.N23.C35 |
CC(=O)Nc1ccc(SCc2csc(-c3ccoc3)n2)cc1 | 1198179 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][C][C][=C][S][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c16ccc8cc1.c17csc9n1.c19ccoc1.CC4=O.N46.S58.C57 |
O=C(Cn1cnc2ccsc2c1=O)Nc1ccc(F)cc1F | 1787725 | [O][=C][Branch1][S][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | n15cnc2ccsc2c1=O.c14ccc(F)cc1F.O=C3C5.N34 |
O=C(CC1COCCN1C(=O)c1cc2ccccc2o1)c1ccco1 | 1361895 | [O][=C][Branch2][Ring1][O][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][C][=C][O][Ring1][Branch1] | c15cc2ccccc2o1.C16COCCN13.c14ccco1.O=C4C6.C35=O |
O=C(Cc1ccccc1)Nc1cc(NC(=O)C2CC2)ccc1F | 622778 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][C][=C][Ring1][N][F] | c15cc6ccc1F.c18ccccc1.O=C3C8.C47=O.C17CC1.N35.N46 |
Cc1nscc1C(=O)Oc1ccc(C(=O)NCC(F)(F)F)cc1 | 1542418 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C] | c14ccc7cc1.Cc1nscc16.C5C(F)(F)F.C26=O.C37=O.O24.N35 |
COC(=O)c1ccc(Cn2ccnc2-c2cnccn2)cc1F | 1316764 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c14ccc6cc1F.n15ccnc17.c17cnccn1.C34=O.CO3.C56 |
Cc1ccc(CC(=O)OCc2nc(N)nc(N)n2)cc1C | 151241 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.c15nc(N)nc(N)n1.C6C3=O.O34.C45 |
CN(C)C(=O)c1cccc(C(=O)N(C)Cc2ccccc2Cl)c1 | 1705181 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring2][Ring1][C] | c16cccc7c1.c18ccccc1Cl.CN3C.C36=O.C47=O.N45C.C58 |
CC(C)c1ccc(S(=O)(=O)CC(=O)NC(C)(C)C)cc1 | 1655009 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc(S(=O)(=O)CC2=O)cc1.C3(C)(C)C.CC4C.N23 |
Cc1cc2c(s1)c1cnn(Cc3ccccn3)c(=O)c1n2C | 1024648 | [C][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=C][N][Ring2][Ring1][C][C] | Cc1cc2c(s1)c1cnn4c(=O)c1n2C.c15ccccn1.C45 |
CC(C)(O)CN1CCN(C(=O)C2(c3cccc(F)c3)CCC2)CC1 | 955479 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N15CCN4CC1.c17cccc(F)c1.CC(C)(O)C5.C167CCC1.C46=O |
CCOC(=O)Nc1nnc(CCc2ccccc2)s1 | 20960 | [C][C][O][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N] | c16nnc7s1.c18ccccc1.C34=O.C7C8.CC5.O35.N46 |
COCc1ccccc1NCC(=O)N(C)C1CCC(C)CC1 | 1576287 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c17ccccc15.C16CCC(C)CC1.C4C2=O.N26C.CO3.C37.N45 |
Cc1cc(F)c2[nH]c(=O)cc(C(=O)N(CCC#N)CC3CC3)c2c1 | 1485254 | [C][C][=C][C][Branch1][C][F][=C][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | Cc1cc(F)c2[nH]c(=O)cc7c2c1.C5CC#N.C47=O.N456.C18CC1.C68 |
CCC(=O)N1CCCC(C(=O)Nc2ccc(F)cc2OC)C1 | 756171 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][C] | c16ccc(F)cc15.N13CCCC7C1.CCC3=O.C47=O.N46.O5C |
Cc1ccc(N2CC(C(=O)Nc3ccc(C#N)cc3)CC2=O)c(C)c1 | 1791652 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][S][=O][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7c(C)c1.c15ccc(C#N)cc1.N17CC6CC1=O.C46=O.N45 |
CCOC(=O)c1sc(-c2ccco2)c(C)c1N | 567247 | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Branch1][C][C][C][=Ring1][O][N] | c15sc6c(C)c1N.c16ccco1.C35=O.CC4.O34 |
COC(=O)CSc1cc(N2CCOCC2)ncn1 | 1812074 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N] | c16cc5ncn1.N15CCOCC1.C3(=O)C4.CO3.S46 |
CCCNC(=O)Cn1c(C2CC2)nc2c(N)cccc21 | 473926 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring1][=N] | n15c6nc2c(N)cccc21.C3(=O)C5.CCC4.C16CC1.N34 |
COc1cccnc1NC(=O)COc1ccccc1C#N | 937074 | [C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c15ccccc1C#N.c14cccnc16.C2(=O)C3.CO4.N26.O35 |
Cc1csc(=O)n1CCC(=O)OC(C)C1CCCCC1 | 905542 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1csc(=O)n14.C15CCCCC1.C4CC2=O.C35C.O23 |
CCCc1cc(=O)[nH]c2cc(NC(=O)c3cc(C4CC4)on3)ccc12 | 694553 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | c18cc(=O)[nH]c2cc6ccc12.c17cc9on1.CCC8.C57=O.C19CC1.N56 |
O=C1CCC(C(=O)Nc2ccnc(Sc3ccccn3)c2)N1 | 1078486 | [O][=C][C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N][N][Ring2][Ring1][Branch1] | c15ccnc7c1.O=C1CCC6N1.c18ccccn1.C46=O.N45.S78 |
COc1cc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)cc1OC | 389242 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c13cc(C)c(S5(=O)=O)cc14.c16ccc(F)cc1C.CO3.N56.O4C |
COc1ccccc1C(=O)Nc1nnc(C2CCCO2)s1 | 1814232 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c14ccccc16.c15nnc7s1.C17CCCO1.C36=O.CO4.N35 |
CC(C)c1noc2ncc(C(=O)N3CCCC3c3cccs3)cc12 | 1627059 | [C][C][Branch1][C][C][C][=N][O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][C] | c16noc2ncc5cc12.N14CCCC17.c17cccs1.CC6C.C45=O |
CCC(c1ccncc1)N(C)C(=O)c1nc(-c2ccccc2)oc1C | 1079760 | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C] | c15nc7oc1C.c16ccncc1.c17ccccc1.CCC46.N34C.C35=O |
Cc1noc(C)c1S(=O)(=O)NCC(C)(O)c1ccsc1 | 1334663 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] | Cc1noc(C)c1S3(=O)=O.C2C4(C)O.c14ccsc1.N23 |
O=C(Cn1ccc(C(F)(F)F)n1)Nc1ccccc1OC(F)F | 1624115 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c14ccccc13.n15ccc6n1.O=C2C5.C6(F)(F)F.O3C(F)F.N24 |
CC(=O)NC(C)C1NCCc2cc(Cl)ccc21 | 1267614 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O] | C4(C)C1NCCc2cc(Cl)ccc21.CC3=O.N34 |
O=C(Nc1cc(C(F)(F)F)c[nH]c1=O)C1CCCc2ccccc21 | 612576 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][NH1][C][Ring1][#Branch2][=O][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=C3C1CCCc2ccccc21.c14cc5c[nH]c1=O.C5(F)(F)F.N34 |
CC(=O)NC(C)C(=O)NCc1ccccc1Cl | 249910 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C4(C)C3=O.CC2=O.N24.N35.C56 |
CCCCc1ccc(C(=O)CN2CCC(=O)CC2)cc1 | 1760440 | [C][C][C][C][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][C][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc4cc1.N13CCC(=O)CC1.CCCC5.C4(=O)C3 |
Cc1ccc(Oc2ccc(NC(=O)NC3CCCNC3=O)cn2)cc1 | 1089248 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=N][Ring1][P][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.c16ccc8cn1.C19CCCNC1=O.C45=O.O67.N48.N59 |
COC(=O)c1ccc(CNC(=O)c2coc3ccccc3c2=O)cc1 | 1592455 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | c18coc2ccccc2c1=O.c17ccc9cc1.C47=O.C58=O.CO4.C69.N56 |
Cn1cc(NC(=O)Nc2cccnc2-n2cccn2)cn1 | 641522 | [C][N][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | c16cccnc17.Cn1cc5cn1.n17cccn1.C34=O.N35.N46 |
COc1ccc(OC)c(NC(=O)CSc2ccc3nncn3n2)c1 | 598932 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c19ccc2nncn2n1.c15ccc6c8c1.C4(=O)C7.CO5.O6C.N48.S79 |
Cc1nn(C)cc1CNc1ccc(S(=O)(=O)NC(C)(C)C)cn1 | 1544997 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][=C] | c15ccc(S4(=O)=O)cn1.Cc1nn(C)cc16.C3(C)(C)C.C26.N25.N34 |
CCN(CC)S(=O)(=O)NCc1noc(-c2ccco2)n1 | 694237 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2] | N34S(=O)(=O)N5.c16noc7n1.c17ccco1.CC3.C4C.C56 |
CCNC(=O)NCc1nc(-c2ccc(Cl)cc2)c(C)s1 | 1833677 | [C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Branch1][C][C][S][Ring1][=N] | c17nc8c(C)s1.c18ccc(Cl)cc1.C34=O.CC5.N35.N46.C67 |
Cc1cccc(C)c1NC(=O)CNCc1ccc(Br)cc1 | 828529 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1cccc(C)c15.c16ccc(Br)cc1.C2(=O)C3.N25.N34.C46 |
Cc1ccc(C2=CCN(Cc3nnnn3C3CCCC3)CC2)o1 | 1698477 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][N][Branch1][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][P][O][Ring2][Ring1][=Branch1] | Cc1ccc(C2=CCN4CC2)o1.c15nnnn16.C16CCCC1.C45 |
CC(C)(C)OCCOC(=O)c1ncn(-c2ccccc2)n1 | 1442233 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c17ncn8n1.c18ccccc1.CC4(C)C.C5C6.C37=O.O45.O36 |
O=C(NCc1cccs1)c1ccc2c(c1)[nH]c(=O)c1ccncc12 | 1928131 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][N] | c15ccc2c(c1)[nH]c(=O)c1ccncc12.c16cccs1.O=C35.N34.C46 |
CC=Cc1ccc(OCc2cc(C)on2)c(OC)c1 | 1191459 | [C][C][=C][C][=C][C][=C][Branch1][=N][O][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S] | C=6c1ccc4c5c1.c17cc(C)on1.CC=6.O34.C37.O5C |
C#Cc1cccc(NC(=O)CCCC(=O)N(C)C)c1 | 1064514 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][P] | C#Cc1cccc4c1.C2(=O)CCCC3=O.N3(C)C.N24 |
Cc1csc2nc(CSc3ccccc3O)cc(=O)n12 | 716908 | [C][C][=C][S][C][=N][C][Branch1][N][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][Ring1][S] | Cc1csc2nc5cc(=O)n12.c16ccccc1O.C45.S46 |
COCCN(C)C(=O)Nc1ccc(-c2csc(C)n2)cc1 | 1844933 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] | c17ccc8cc1.c18csc(C)n1.C5C6.N36C.C34=O.CO5.N47 |
Cc1nc(C(C)C)sc1C(=O)NC1(C#N)CCCC1 | 1856728 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1] | Cc1nc5sc14.C13(C#N)CCCC1.C5(C)C.C24=O.N23 |
CC(C)NS(=O)(=O)c1ccc(NC(=O)c2cnccn2)cc1 | 26456 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | S5(=O)(=O)c1ccc6cc1.c17cnccn1.CC4C.C37=O.N45.N36 |
OC(COCc1cccs1)CN1CCCc2ccccc21 | 1207623 | [O][C][Branch1][O][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N15CCCc2ccccc21.OC(C3)C5.c16cccs1.O34.C46 |
Cc1cccc(C(=O)NCCNC(=O)NC(C)c2ccncc2)c1 | 770937 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc9c1.c1%10ccncc1.C39=O.C6C7.C45=O.C8%10C.N36.N47.N58 |
Cc1cc(C(=O)COC(=O)c2ccccc2S(C)(=O)=O)c(C)[nH]1 | 1625182 | [C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Branch1][C][C][NH1][Ring2][Ring1][=Branch1] | c16ccccc1S(C)(=O)=O.Cc1cc5c(C)[nH]1.C5(=O)C4.C36=O.O34 |
CCN1CC(C(=O)NCCc2cc(OC)ccc2OC)CC1=O | 738545 | [C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][Ring2][=O] | c19cc4ccc15.N18CC7CC1=O.C37=O.C6C9.CC8.N36.O4C.O5C |
CC1CN(C(=O)C2CCC(F)(F)CC2)CCN1S(C)(=O)=O | 1749600 | [C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][C][N][Ring1][S][S][Branch1][C][C][=Branch1][C][=O][=O] | CC1CN3CCN14.C15CCC(F)(F)CC1.S4(C)(=O)=O.C35=O |
CCNC(=O)c1cccc(NC(=O)CNc2c(C)cccc2C)c1 | 1665960 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18c(C)cccc1C.c19cccc7c1.C4(=O)C6.C39=O.CC5.N35.N47.N68 |
NC(=O)C1CCCN(C(=O)COc2ccccc2C(F)(F)F)C1 | 1808159 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][Ring2] | C16CCCN3C1.c15ccccc17.C3(=O)C4.C7(F)(F)F.NC6=O.O45 |
O=C(Nc1ccc2c(c1)CCC2)C1CC2CCCC(C1)C2=O | 262119 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][=O] | C15CC2CCCC(C1)C2=O.c14ccc2c(c1)CCC2.O=C35.N34 |
Cc1cccc(C(=O)OCC(=O)NCc2ccccc2F)c1N | 150834 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][Branch1][N] | Cc1cccc7c1N.c18ccccc1F.C5C4=O.C37=O.O35.N46.C68 |
Cc1onc(-c2ccccc2)c1C(=O)n1cccn1 | 1586259 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=N][Ring1][Branch1] | Cc1onc4c13.C3(=O)n1cccn1.c14ccccc1 |
Cc1cc(NC(=O)c2cnc(N)c(Cl)c2)c2ncccc2c1 | 1917573 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc4c2ncccc2c1.c15cnc(N)c(Cl)c1.C35=O.N34 |
CCCCc1nc2cc(NC(=O)C3CCC3)ccc2[nH]1 | 697585 | [C][C][C][C][C][=N][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][C][=C][Ring1][=N][NH1][Ring1][S] | c17nc2cc5ccc2[nH]1.CCCC7.C16CCC1.C46=O.N45 |
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