SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2cc(=O)[nH]c(=O)[nH]2)cc1Cl | 974459 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][NH1][Ring1][Branch2][C][=C][Ring1][=C][Cl] | c13ccc4cc1Cl.c14cc(=O)[nH]c(=O)[nH]1.CO3 |
CC1CNc2cc(S(=O)(=O)N3CCCC3)ccc2O1 | 1822886 | [C][C][C][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][=C][O][Ring2][Ring1][C] | CC1CNc2cc(S4(=O)=O)ccc2O1.N14CCCC1 |
CN(C)c1ccccc1NC(=O)NCCOCC(F)(F)F | 1109293 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17ccccc18.C5C(F)(F)F.CN7C.C23=O.C6C4.N28.N36.O45 |
Cc1noc(CNC(=O)C2COc3ccc(F)cc3C2)n1 | 1384953 | [C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring2][Ring1][Ring2] | C16COc2ccc(F)cc2C1.Cc1noc7n1.C46=O.C57.N45 |
CC(C)(C)OC(=O)N1CCC(c2nc(CC#N)no2)CC1 | 1054648 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][=N][C][Branch1][Ring2][C][C][#N][=N][O][Ring1][Branch2][C][C][Ring1][=C] | N14CCC7CC1.c17nc6no1.CC5(C)C.C34=O.C6C#N.O35 |
CCCOc1cc2c(cc1OC)C(c1ncccn1)NCC2 | 1529357 | [C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][Ring1][S] | c14cc2c(cc15)C(c1ncccn1)NCC2.CCC3.O34.O5C |
CC(C)Oc1cc(N(C)CC2CCCO2)nc(N)n1 | 880465 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][=N][C][Branch1][C][N][=N][Ring1][#C] | c14cc6nc(N)n1.C17CCCO1.CC3C.N56C.O34.C57 |
N#Cc1cccc(CNC(=O)CN2C(=O)CSc3ccccc32)c1 | 606862 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | C4(=O)CN1C(=O)CSc2ccccc21.N#Cc1cccc6c1.C56.N45 |
COc1cccc(OCC(=O)c2c[nH]c3ccccc23)c1OC | 1646578 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][O][C] | c18c[nH]c2ccccc12.c15cccc6c17.C4C8=O.CO5.O46.O7C |
CC(=O)N1CCc2cc(C(=O)NCCCOC3CCCCC3)ccc21 | 372416 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | N14CCc2cc9ccc21.C17CCCCC1.C8CC6.CC4=O.C59=O.N58.O67 |
CCCS(=O)(=O)Nc1cccc(C(=O)NC)c1 | 630302 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2] | c14cccc5c1.CCCS3(=O)=O.C25=O.N34.N2C |
O=C(CSc1nnc2sc3ccccc3n12)NCC(F)(F)F | 1591179 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2][N][C][C][Branch1][C][F][Branch1][C][F][F] | c17nnc2sc3ccccc3n12.C5C(F)(F)F.O=C4C6.S67.N45 |
Cn1cnc(CNC(=O)NCc2cccc(NC(=O)C3CCC3)c2)n1 | 1744964 | [C][N][C][=N][C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N][=N][Ring2][Ring1][Branch2] | c1%12cccc9c1.Cn1cnc%11n1.C1%10CCC1.C45=O.C6%10=O.C7%11.N47.N58.C8%12.N69 |
O=C(Nc1ccc(NC(=O)C2CCCO2)cc1)c1ccccc1F | 438053 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c15ccc6cc1.c18ccccc1F.C17CCCO1.O=C38.C47=O.N35.N46 |
CCC(CO)N1CCN(c2ccc(-n3nc(C)cc3C)nn2)CC1 | 1195810 | [C][C][C][Branch1][Ring1][C][O][N][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c15ccc6nn1.n16nc(C)cc1C.CCC4CO |
CCCCN(C)C(=O)c1coc(COc2ccc3ncccc3c2)n1 | 219372 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][O][C][Branch1][P][C][O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=N][Ring1][P] | c16ccc2ncccc2c1.c18coc9n1.CCCC7.N47C.C48=O.C59.O56 |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1Cc2ccccc2C1 | 1020415 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | N14Cc2ccccc2C1.c15ccc6cc1.c16cc[nH]n1.O=C34.N35 |
Cc1ccsc1CN1CC2CCC1CN(S(=O)(=O)N(C)C)C2 | 1454049 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][=N] | N13CC2CCC1CN(S(=O)(=O)N(C)C)C2.Cc1ccsc14.C34 |
O=C(NCCCN1CCCCCC1=O)NCc1ccc2c(c1)CCC2 | 831606 | [O][=C][Branch1][#C][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c18ccc2c(c1)CCC2.N17CCCCCC1=O.C5CC7.O=C34.N35.N46.C68 |
CN(c1c(F)cccc1F)S(=O)(=O)c1ccccc1F | 806018 | [C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S2(=O)(=O)c1ccccc1F.c13c(F)cccc1F.CN23 |
O=S(=O)(NC1CCSc2ccc(F)cc21)N1CCOCC1 | 648356 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Ring1][N][C][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | O=S(=O)(NC1CCSc2ccc(F)cc21)N1CCOCC1 |
NC(=O)N1CCCC1C(=O)N1CCc2ccccc21 | 1235056 | [N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.N13CCCC15.NC3=O.C45=O |
CCC(Oc1ccccc1OC)C(=O)Nc1ccccc1 | 166062 | [C][C][C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.CCC3C2=O.c16ccccc1.O34.O5C.N26 |
CCN(C(=O)Nc1cccn(Cc2ccc(C)cc2)c1=O)C1CC1 | 1556546 | [C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][C][C][Ring1][Ring1] | c16cccn8c1=O.c19ccc(C)cc1.N357.C34=O.C17CC1.CC5.N46.C89 |
Cc1ccc(NC(=O)Cn2nc(C)cc2C)c(OCC(F)(F)F)c1 | 769928 | [C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1] | Cc1ccc6c5c1.n17nc(C)cc1C.C4C(F)(F)F.C3(=O)C7.N36.O45 |
O=C(NCc1cccnc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1 | 1625953 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C] | c18ccc2c(c1)OCO2.C16CC(=O)N8C1.c17cccnc1.O=C46.N45.C57 |
Cc1cccc(C(=O)OCC(=O)N(C(C)C)C(C)C)c1C | 70415 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Ring1][C] | Cc1cccc7c1C.C4C3=O.C27=O.N356.C5(C)C.C6(C)C.O24 |
O=C(Nc1nnc(CSc2ccccc2)s1)c1ccc(F)cc1 | 823557 | [O][=C][Branch2][Ring1][Branch1][N][C][=N][N][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15nnc7s1.c18ccccc1.O=C36.N35.C47.S48 |
Cc1ccoc1C(=O)NCCc1cc(Cl)c2c(c1)OCCO2 | 1624288 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1] | c16cc(Cl)c2c(c1)OCCO2.Cc1ccoc15.C35=O.C4C6.N34 |
COc1ccc(Cc2nnc(SCC(C)C)n2N)cc1 | 1772843 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][C][C][N][Ring1][#Branch2][N][C][=C][Ring2][Ring1][C] | c13ccc6cc1.c15nnc7n1N.C4C(C)C.CO3.C56.S47 |
Cc1ccccc1COc1ccc(C(=O)NC(C)C)cc1N | 474809 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N][N] | c14ccc6cc1N.Cc1ccccc17.C26=O.C5(C)C.C37.O34.N25 |
COc1cccc(CNc2ccc3nnc(C(F)(F)F)n3n2)c1 | 264983 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N][=C][Ring2][Ring1][Branch1] | c16ccc2nnc7n2n1.c14cccc8c1.C7(F)(F)F.CO4.C58.N56 |
O=C(CN1C(=O)c2ccccc2CS1(=O)=O)N1CCCCCC1 | 942731 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][Ring1][O][=Branch1][C][=O][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N14C(=O)c2ccccc2CS1(=O)=O.N13CCCCCC1.O=C3C4 |
CSc1cc(C(=O)OCC(=O)N2CCCc3ccccc32)ccn1 | 1932485 | [C][S][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][=Branch1] | N15CCCc2ccccc21.c18cc7ccn1.C6C5=O.C47=O.CS8.O46 |
Cc1cc(=O)c(OCC(=O)Nc2nc3ccccc3s2)c[nH]1 | 1470367 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][NH1][Ring2][Ring1][Branch1] | c17nc2ccccc2s1.Cc1cc(=O)c6c[nH]1.C5C4=O.O56.N47 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)CC(N)=O | 625103 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | Cc1ccc(S(C)(=O)=O)cc14.C3C(N)=O.C24=O.N23C |
Cc1ccc(C)c(C2CCCN2C(=O)c2cnn(C)c2)c1 | 1339523 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccc(C)c5c1.C15CCCN13.c14cnn(C)c1.C34=O |
O=S(=O)(Cc1cccc(Cl)c1)NCCc1ccsc1 | 258388 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][=C][S][C][=Ring1][Branch1] | c14cccc(Cl)c1.O=S3(=O)C4.c15ccsc1.C2C5.N23 |
CC(C)Oc1cccc(CC(=O)OCC(N)=O)c1 | 678674 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C][C][=Branch1][C][=O][O][C][C][Branch1][C][N][=O][=C][Ring1][=C] | c15cccc6c1.C6C2=O.C4C(N)=O.CC3C.O35.O24 |
COc1cccc(OC(C)C(=O)Nc2ccc(OC)cc2OC)c1 | 547055 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][=C][Ring2][Ring1][=Branch1] | c19ccc7cc18.c15cccc6c1.C4(C)C3=O.CO5.O46.N39.O7C.O8C |
COCCn1cc(NC(=O)N(C)CC2CC2)cn1 | 638423 | [C][O][C][C][N][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=N][Ring1][=C] | n18cc7cn1.C5C8.C34=O.N46C.C19CC1.CO5.N37.C69 |
CC(COc1ccccc1F)NC(=O)c1ccccn1 | 663802 | [C][C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc1F.c16ccccn1.CC5C3.C26=O.O34.N25 |
Cc1cc(C(=O)NC2CCCCCC2)ccc1NS(C)(=O)=O | 205468 | [C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cc7ccc15.C16CCCCCC1.S4(C)(=O)=O.C37=O.N36.N45 |
COC(=O)CC(NS(C)(=O)=O)c1ccc(F)cc1 | 666003 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C2(=O)CC35.S4(C)(=O)=O.CO2.N34 |
O=c1cc(CN(Cc2ccsc2)c2ccccc2)occ1O | 1911164 | [O][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Ring2][O] | O=c1cc6occ1O.c15ccccc1.c17ccsc1.N345.C36.C47 |
O=C(COc1ccc(Cl)cc1)N1CCOC(c2ccccc2)C1 | 230680 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | c15ccc(Cl)cc1.N13CCOC6C1.c16ccccc1.O=C3C4.O45 |
CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCc3ncccc3C)ccc21 | 1195453 | [C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][P][Ring2][Ring1][#Branch1] | n17c(=O)c(=O)[nH]c2cc6ccc21.c18ncccc1C.C46=O.CC7.N45.C58 |
O=C(CNC(=O)Cc1ccccc1)NCc1ccccc1CO | 716536 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O] | c17ccccc18.c16ccccc1.O=C2C4.C3(=O)C6.N34.N25.C57.C8O |
O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccccc1 | 167712 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc6cc1.N14CCOCC1.c18ccccc1.C5C4=O.O=C38.N37.O56 |
O=C(CCc1ccc(-c2ccccc2)[nH]1)N1CCOc2ccccc21 | 1452332 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOc2ccccc21.c14ccc5[nH]1.c15ccccc1.O=C3CC4 |
CN(CCc1ccccc1)C(=O)Cn1c(=O)[nH]c2ccccc21 | 1130163 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n15c(=O)[nH]c2ccccc21.c16ccccc1.C3(=O)C5.CN34.C4C6 |
Cc1ccc(-n2cc(C(=O)N3CCCC3)nn2)cc1C | 362507 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][C][C] | Cc1ccc6cc1C.n16cc5nn1.N14CCCC1.C45=O |
COC(=O)CCN(C(=O)c1cc2ccccc2c(=O)[nH]1)C(C)C | 1203004 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][Branch1][C][C][C] | c17cc2ccccc2c(=O)[nH]1.C3(=O)CC5.N456.C47=O.C6(C)C.CO3 |
CCCN(CC(=O)NC)C(=O)c1ccc(-c2ccsc2)nc1C | 970082 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][N][=C][Ring1][O][C] | c17ccc8nc1C.c18ccsc1.C6C3=O.CCC5.N456.C47=O.N3C |
COc1ccc(CNC(=O)c2ccoc2)c(OC)c1OC | 586773 | [C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc9c5c16.c18ccoc1.C38=O.CO4.C79.N37.O5C.O6C |
Cc1ccc(CNC(=O)CSc2ccc(F)cc2)cc1 | 78023 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc6cc1.c17ccc(F)cc1.C3(=O)C5.C46.N34.S57 |
CCCC1CN(C(=O)c2cc(C(F)(F)F)ccc2F)CCO1 | 1330828 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][F][C][C][O][Ring2][Ring1][Ring1] | c14cc6ccc1F.C15CN3CCO1.C6(F)(F)F.CCC5.C34=O |
CC(=O)NC(C)(C)c1noc(CCCc2ccc(C)cc2)n1 | 1040102 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][#C][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c17ccc(C)cc1.c15noc6n1.C45(C)C.C6CC7.CC3=O.N34 |
O=C1COc2ccc(NC(=O)c3occc3-c3ccccc3)cc2N1 | 359226 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1COc2ccc5cc2N1.c16occc17.c17ccccc1.C46=O.N45 |
Cc1cc(C)n(CC2CCCN2C(=O)c2nccc3ccccc23)n1 | 957992 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][O][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | c15nccc2ccccc12.Cc1cc(C)n6n1.C17CCCN14.C45=O.C67 |
O=C(c1cccc(F)c1)N1CC2OCCN(CC3CCCO3)C2C1 | 1517018 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][O][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][N][C][Ring1][#C] | N14CC2OCCN5C2C1.c16cccc(F)c1.C17CCCO1.O=C46.C57 |
CCOc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NCCO3)cc1 | 188051 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc2c(c1)C(=O)NCCO2.c16ccc8cc1.C48=O.CC5.O56.N47 |
COc1ccc(Cl)cc1C(=O)Nc1c[nH]nc1C | 695472 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C] | c13ccc(Cl)cc15.c14c[nH]nc1C.C25=O.CO3.N24 |
CC(=O)N(C)c1ccccc1NC(=O)c1ccc(-n2ccnn2)cc1 | 1354585 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccccc16.c17ccc8cc1.n18ccnn1.CC3=O.N35C.C47=O.N46 |
CNc1ncccc1C(=O)Nc1cc(C)ccc1F | 722587 | [C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | c14cc(C)ccc1F.c13ncccc15.C25=O.CN3.N24 |
CC(=O)Nc1ccc(F)c(C(=O)NCC2CCCc3ccccc32)c1 | 739231 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | C6C1CCCc2ccccc21.c17ccc(F)c8c1.CC4=O.C58=O.N47.N56 |
Cc1nc(NC(=O)c2ccc(OC(F)(F)F)cc2)sc1C | 344144 | [C][C][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][S][C][=Ring2][Ring1][Ring1][C] | Cc1nc5sc1C.c16ccc4cc1.O4C(F)(F)F.C36=O.N35 |
C#CCN1CCN(Cc2ccc(C(=O)OC)cc2F)CC1 | 1912370 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][F][C][C][Ring2][Ring1][C] | c17ccc6cc1F.N14CCN5CC1.C#CC4.C36=O.C57.O3C |
CC(c1cccs1)N(C)Cc1cc(=O)n2nccc2[nH]1 | 957446 | [C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C][C][=C][C][=Branch1][C][=O][N][N][=C][C][=C][Ring1][Branch1][NH1][Ring1][#Branch2] | c16cc(=O)n2nccc2[nH]1.c15cccs1.CC35.N34C.C46 |
CC(C)N(CCO)C(=O)c1cccc(Cl)c1Cl | 1638185 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c15cccc(Cl)c1Cl.CC3C.N234.C4CO.C25=O |
Cc1ccc(-n2c(=O)[nH]c3c(cnn3-c3ccccc3)c2=O)cc1 | 8561 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | n14c(=O)[nH]c2c(cnn25)c1=O.Cc1ccc4cc1.c15ccccc1 |
CC(C)Cc1nc2cc(Cl)cnc2n1CCO | 793518 | [C][C][Branch1][C][C][C][C][=N][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][O] | c14nc2cc(Cl)cnc2n13.CC(C)C4.C3CO |
CC(=O)Nc1cc(NCc2ccc(C)o2)ccc1F | 1815918 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=N][N][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][=C][F] | c15cc6ccc1F.c17ccc(C)o1.CC3=O.N35.N46.C47 |
COc1ccc(C(=O)NC2CCCc3ccccc32)c(OC)c1 | 126814 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | N4C1CCCc2ccccc21.c15ccc7c6c1.C47=O.CO5.O6C |
COCCCN(C)C(=O)c1cccc(OC)c1F | 1386583 | [C][O][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F] | c16cccc4c1F.C3CC5.N25C.C26=O.CO3.O4C |
CN(C)S(=O)(=O)CCC(=O)NC(c1ccccc1)C(F)(F)F | 1538105 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | S4(=O)(=O)CCC2=O.C35C(F)(F)F.c15ccccc1.CN4C.N23 |
CCc1oc(C(=O)N2CCN(CCC(=O)OC)CC2C)cc1C | 1556685 | [C][C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][C][Ring1][N][C][=C][C][=Ring2][Ring1][Ring2][C] | N14CCN5CC1C.c17oc6cc1C.C5CC3=O.C46=O.CC7.O3C |
Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)CC(C)(C)C)CC1)N2 | 526155 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)C(=O)NC1(CCN3CC1)N2.C3(=O)CC(C)(C)C |
O=C(Nc1cc(Cl)ccc1F)c1ccc(=O)n(-c2ccccc2)n1 | 1069376 | [O][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][F][C][C][=C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=N] | c14cc(Cl)ccc1F.c15ccc(=O)n6n1.c16ccccc1.O=C35.N34 |
CCOC(=O)c1cnn(-c2ccc(C#N)cc2)c1C | 1678942 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Ring1][=N][C] | c16ccc(C#N)cc1.c15cnn6c1C.C35=O.CC4.O34 |
CCn1c(C(=O)Nc2c[nH]nc2C)cc2ccccc21 | 695219 | [C][C][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n16c5cc2ccccc21.c14c[nH]nc1C.C35=O.CC6.N34 |
CNS(=O)(=O)c1cccc(C(=O)Nc2nc(C)cs2)c1 | 248908 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][#C] | S4(=O)(=O)c1cccc6c1.c15nc(C)cs1.C36=O.CN4.N35 |
CCC(NC(=O)C(C)(C)NC(C)=O)c1nc(C(F)(F)F)cs1 | 1049667 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2] | C2(=O)C5(C)C.c16nc7cs1.CCC46.C7(F)(F)F.C3(C)=O.N24.N35 |
CCC(NC(=O)NC(C)c1ccc(C#N)cc1)C(C)C | 675462 | [C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | c16ccc(C#N)cc1.CCC4C(C)C.C23=O.C56C.N24.N35 |
Cc1cc(C(=O)NCc2cccc(S(N)(=O)=O)c2)no1 | 525047 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][Ring1] | c16cccc(S(N)(=O)=O)c1.Cc1cc5no1.C35=O.N34.C46 |
CC(C)Cc1cc(C(=O)N2CCOC(C)(C(N)=O)C2)n(C)n1 | 1873621 | [C][C][Branch1][C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][C] | N13CCOC4(C)C1.c16cc5n(C)n1.CC(C)C6.C35=O.C4(N)=O |
CCOCC1CCCN(C(=O)NCc2cnn(C)c2)C1 | 1047055 | [C][C][O][C][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S] | C18CCCN3C1.c19cnn(C)c1.C34=O.CC5.O56.C68.N47.C79 |
COC(=O)C1CCCCCC1NC(=O)c1ccc(C)nc1C | 1308557 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C] | C15CCCCCC14.c16ccc(C)nc1C.C25=O.C36=O.CO2.N34 |
NC(=O)c1cnc(NCCc2ccccc2)c(Cl)c1 | 654712 | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][S] | c15cnc4c(Cl)c1.c16ccccc1.NC5=O.C3C6.N34 |
Cc1cc(NC(=O)c2cc(Sc3ncccn3)ccn2)no1 | 1012838 | [C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=N][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | c16cc8ccn1.Cc1cc5no1.c17ncccn1.C46=O.N45.S78 |
O=C(Cc1ccc(F)c(F)c1)N1CCN(c2ccccc2O)CC1 | 1904983 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N] | c15ccc(F)c(F)c1.N13CCN4CC1.c14ccccc1O.O=C3C5 |
CCC(Sc1ncnc2c1cnn2C)C(=O)c1ccc(OC)cc1 | 885852 | [C][C][C][Branch1][S][S][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16ncnc2c1cnn2C.c15ccc3cc1.CCC4C5=O.S46.O3C |
CC1(C)C2CCC1(C(=O)Nc1ccc(Br)cc1)C(=O)C2 | 514622 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring1][P] | CC1(C)C2CCC15C(=O)C2.c14ccc(Br)cc1.C35=O.N34 |
CC(C(=O)c1ccc2c(c1)CCCN2)N1CCC2(CC1)OCCO2 | 973216 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)CCCN2.N13CCC2(CC1)OCCO2.CC3C4=O |
COC(=O)c1cc(NCc2nsc(N(C)C)n2)c(F)cc1F | 1341479 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][C][=N][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring1][P][F] | c17cc6c(F)cc1F.c18nsc5n1.C37=O.N5(C)C.CO3.N46.C48 |
NC(=O)C1CCCN(C(=O)COc2ccc(Cl)cc2)C1 | 1781959 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P] | C16CCCN3C1.c15ccc(Cl)cc1.C3(=O)C4.NC6=O.O45 |
COC(=O)C(c1ccc(C(F)(F)F)cc1)N(C)C | 1474330 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][Branch1][C][C][C] | c14ccc5cc1.C2(=O)C34.C5(F)(F)F.N3(C)C.CO2 |
CCOc1ccc(C2CCCN2C(=O)Cn2cnc(C#N)n2)cc1 | 740754 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.n16cnc(C#N)n1.C17CCCN13.C3(=O)C6.CC4.O45 |
COc1cccc(C(=O)N(C)C(C)c2cccnc2)c1F | 1387432 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][F] | c14cccc6c1F.c17cccnc1.C36=O.N35C.C57C.CO4 |
Cc1nc2ccc(NC(=O)C(NC(N)=O)C(C)C)cc2s1 | 262385 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][=C][Ring1][P][S][Ring2][Ring1][Ring2] | Cc1nc2ccc6cc2s1.C3(=O)C5C(C)C.C4(N)=O.N36.N45 |
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