SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCOC1CCN(c2ncccn2)C1Cc1ccccc1 | 1499296 | [C][C][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] | C14CCN5C16.c15ncccn1.c17ccccc1.CC3.O34.C67 |
COc1ccccc1NC(=O)CCSc1nnc(-c2ccco2)o1 | 38310 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2] | c14ccccc16.c17nnc8o1.C3(=O)CC5.c18ccco1.CO4.N36.S57 |
CCNC(=O)CS(=O)(=O)c1nnc(NC2CCCCC2C)s1 | 1042665 | [C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][Branch1][O][N][C][C][C][C][C][C][Ring1][=Branch1][C][S][Ring1][=N] | C3(=O)CS(=O)(=O)c1nnc5s1.C16CCCCC1C.CC4.N34.N56 |
Nc1cc(C2CCN(C(=O)NC3CCCCC3)CC2)no1 | 1680958 | [N][C][=C][C][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C][=N][O][Ring2][Ring1][Ring2] | C17CCN4CC1.Nc1cc7no1.C16CCCCC1.C45=O.N56 |
NC(=O)CCn1nc(-c2ccc(F)cc2)ccc1=O | 802700 | [N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | n13nc4ccc1=O.c14ccc(F)cc1.NC(=O)CC3 |
O=C(Nc1ccncc1)c1cnc(Cc2ccc(F)cc2)s1 | 1688348 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N] | c17ccc(F)cc1.c14ccncc1.c15cnc6s1.O=C35.N34.C67 |
O=C(NCCCC(=O)N1CCc2ccccc2C1)c1cccs1 | 349737 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | N14CCc2ccccc2C1.C5CCC4=O.c16cccs1.O=C36.N35 |
O=C(COc1ccc2ccc(=O)oc2c1)OCC(F)(F)F | 1039166 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c16ccc2ccc(=O)oc2c1.C5C(F)(F)F.O=C3C4.O46.O35 |
Cc1ccc(-n2cc(C(=O)Nc3nc(C4CC4)cs3)nn2)cc1 | 433474 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2][N][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.n18cc7nn1.c16nc9cs1.C57=O.C19CC1.N56 |
COC(=O)c1ccc(Cl)c(CN(C)Cc2c(C)noc2C)c1 | 1542413 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(Cl)c7c1.c18c(C)noc1C.C36=O.N45C.CO3.C47.C58 |
CN(Cc1ccc(F)cc1Cl)Cc1cnc2ncccn12 | 1441753 | [C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15cnc2ncccn12.c16ccc(F)cc1Cl.CN34.C36.C45 |
Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)Cn1cncn1 | 1671691 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1] | Cc1nn7c(C)c16.c17ccccc1.n15cncn1.C3(=O)C5.N34C.C46 |
CC(=O)c1cccc(NCC(O)c2ccc3c(c2)CCC3)c1 | 1838134 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc2c(c1)CCC2.c16cccc5c1.C4C7O.CC6=O.N45 |
Cc1ccc(S(=O)(=O)NCCOCCO)s1 | 734318 | [C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][O][S][Ring1][#C] | Cc1ccc(S5(=O)=O)s1.C4C2.C3CO.N45.O23 |
CCC(c1ccncc1)N(C)C(=O)Nc1ccc(C(N)=O)nc1 | 1367807 | [C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Ring1][=Branch2] | c15ccc6nc1.c17ccncc1.CCC47.N24C.C23=O.C6(N)=O.N35 |
Cc1ccc(C(O)CNC(=O)NCC(C)(C)c2ccncc2)cc1 | 1430068 | [C][C][=C][C][=C][Branch2][Ring1][N][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18ccncc1.C6C8(C)C.C7(O)C5.C34=O.N35.N46 |
O=C(Cc1ccc(Cl)cc1)N1CCC(O)CC1 | 313301 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c13ccc(Cl)cc1.N12CCC(O)CC1.O=C2C3 |
COc1ccccc1NC(=O)C(C)Oc1ccccc1N | 421645 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc16.c15ccccc1N.C2(=O)C3C.CO4.N26.O35 |
COc1cc(C)ccc1NC(=O)c1cc(-c2cccs2)n[nH]1 | 1897036 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2] | c14cc(C)ccc15.c16cc7n[nH]1.c17cccs1.C36=O.CO4.N35 |
O=C(NCC1CC2C=CC1C2)c1c(-n2cnnn2)sc2c1CCC2 | 1837142 | [O][=C][Branch1][=C][N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][S][C][=C][Ring1][#Branch2][C][C][C][Ring1][Branch1] | c15c7sc2c1CCC2.C16CC2C=CC1C2.n17cnnn1.O=C35.N34.C46 |
Cc1ccccc1Cn1ccc(NS(=O)(=O)c2cnn(C)c2)n1 | 63860 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][Ring1][#C] | S3(=O)(=O)c1cnn(C)c1.Cc1ccccc16.n15ccc4n1.C56.N34 |
CNC(=O)C1CCN(c2cc(C)nc(N3CCCCC3)n2)C1 | 879014 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=N][C][Ring2][Ring1][C] | c15cc(C)nc6n1.C17CCN5C1.N16CCCCC1.C47=O.CN4 |
COc1ccc(C(=O)N2CCC(CO)CC2)cc1F | 496347 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][C][=C][Ring1][S][F] | c14ccc5cc1F.N13CCC6CC1.C35=O.CO4.C6O |
Cc1ccccc1-c1nc(N)n(C(=O)c2cccs2)n1 | 348572 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][C][N][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][=Ring1][=N] | c14nc(N)n(C3=O)n1.Cc1ccccc14.c13cccs1 |
O=C(CC1C=CCC1)NCc1cnn(-c2ccccc2)c1 | 646237 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c16cnn7c1.c17ccccc1.C15C=CCC1.O=C3C5.N34.C46 |
Cc1noc(C)c1CN(C)C(=O)NC1CCCC(C)C1C | 579951 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | C15CCCC(C)C1C.Cc1noc(C)c16.N24C.C23=O.C46.N35 |
CCCCc1noc(C(C)n2nnc(-c3cccc(F)c3)n2)n1 | 419434 | [C][C][C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][N][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][N][=N][Ring2][Ring1][Ring1] | c17cccc(F)c1.c15noc6n1.n14nnc7n1.CCCC5.C46C |
CCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1N | 117717 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][N][Ring2][Ring1][C][N] | c15ccc(C)c(C)c1.c16nnc7n1N.C4C3=O.CC6.S47.N35 |
CCNC(=O)n1ccc(-c2c(C)nc3cc(C)ccn23)n1 | 48198 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][O][Ring1][#Branch1][=N][Ring1][S] | c16c(C)nc2cc(C)ccn12.C4(=O)n1ccc6n1.CC5.N45 |
CCC(CC)CNC(=O)N1CCN(CCOC)C(=O)C1 | 1448079 | [C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][Ring1][O] | N13CCN6C(=O)C1.CCC(C5)CC.C23=O.C6C4.N25.O4C |
CNC(=O)CNS(=O)(=O)c1cccnc1NC | 721176 | [C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C] | S4(=O)(=O)c1cccnc15.C2(=O)C3.CN2.N34.N5C |
CC(NC(=O)N(C)C(C)C)c1ccc(-n2cncn2)cc1 | 1727846 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O] | c17ccc8cc1.n18cncn1.CC57.C34=O.N46C.C6(C)C.N35 |
COC(=O)COc1ccc(NC(=O)OC(C)(C)C)c(N)c1 | 1317025 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring1][#C] | c17ccc8c(N)c1.C2(=O)C5.C6(C)(C)C.C34=O.CO2.O57.N48.O36 |
CCOc1ccccc1NC(=O)N1CCN(c2nccs2)CC1 | 583164 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | c16ccccc18.N14CCN7CC1.c17nccs1.C34=O.CC5.O56.N38 |
Cc1cccc(NC(=O)Cc2csc(-c3ccsc3)n2)n1 | 233542 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | Cc1cccc5n1.c16csc7n1.c17ccsc1.C4(=O)C6.N45 |
COc1c(Cl)cc2c(c1OC)C(C(O)CO)NCC2 | 1529201 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch1][O][C][C][Branch1][#Branch1][C][Branch1][C][O][C][O][N][C][C][Ring1][=N] | c13c(Cl)cc2c(c14)C(C(O)CO)NCC2.CO3.O4C |
COc1ccc(NC(=O)c2ccco2)c(NC(=O)CC(C)C)c1 | 1595486 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc6c7c1.C4(=O)CC(C)C.c18ccco1.C38=O.CO5.N36.N47 |
Cc1cccc(C(N)=O)c1NCC(=O)NCCc1ccccc1 | 1280862 | [C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cccc6c15.c17ccccc1.C3C2=O.C6(N)=O.C4C7.N35.N24 |
CN(C)C(=O)c1cccc(OCc2ccc(F)cc2F)c1 | 1277792 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][S] | c17ccc(F)cc1F.c16cccc5c1.CN3C.C36=O.O45.C47 |
C#CCN1CCN(C(C)C(=O)Nc2ccccc2C(F)(F)F)CC1 | 1912344 | [C][#C][C][N][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring2][Ring1][Branch1] | N14CCN5CC1.c16ccccc17.C5(C)C3=O.C7(F)(F)F.C#CC4.N36 |
Cn1cc(NC(=O)Nc2cc(F)cc(F)c2)cn1 | 1831259 | [C][N][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring1][P] | c16cc(F)cc(F)c1.Cn1cc5cn1.C34=O.N35.N46 |
O=C(NCC1COC2(CCCCCC2)O1)c1ccccn1 | 1484431 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][O][Ring1][O][C][=C][C][=C][C][=N][Ring1][=Branch1] | C16COC2(CCCCCC2)O1.c15ccccn1.O=C35.N34.C46 |
O=C(CC1Oc2ccccc2NC1=O)Nc1ccon1 | 545962 | [O][=C][Branch1][P][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][N][C][C][=C][O][N][=Ring1][Branch1] | C15Oc2ccccc2NC1=O.c14ccon1.O=C3C5.N34 |
CN(CCC#N)C(=O)c1cccc(OCc2ccccc2C#N)c1 | 1002278 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][=C][Ring1][S] | c18ccccc1C#N.c17cccc5c1.C6CC#N.CN36.C37=O.O45.C48 |
O=C(c1cccc(Cl)c1)N1CC2CC3C(CNS3(=O)=O)(C1)O2 | 1930053 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][C][Branch1][#Branch2][C][N][S][Ring1][Branch1][=Branch1][C][=O][=O][Branch1][Ring2][C][Ring1][N][O][Ring1][O] | N14CC2CC3C(CNS3(=O)=O)(C1)O2.c15cccc(Cl)c1.O=C45 |
CC(NCC(=O)N1CCOCC1)c1ccccc1N(C)C | 1483849 | [C][C][Branch1][#C][N][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C] | c16ccccc15.N12CCOCC1.C4C2=O.CC36.N5(C)C.N34 |
Cc1ccc(NC(=O)c2nnc(COCc3ncc[nH]3)s2)cc1 | 1484338 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][O][C][O][C][C][=N][C][=C][NH1][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c18nnc9s1.c1%10ncc[nH]1.C48=O.N47.C59.O56.C6%10 |
CCOCCCn1cc(C(=O)c2cc(C)ccc2O)cc(C#N)c1=O | 1592340 | [C][C][O][C][C][C][N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C][=O] | n17cc5cc(C#N)c1=O.c16cc(C)ccc1O.C4CC7.C56=O.CC3.O34 |
CCCCS(=O)(=O)N1CCN(CC(=O)N2CCCCC2C)CC1 | 864034 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][S] | CCCCS5(=O)=O.N15CCN4CC1.N13CCCCC1C.C4C3=O |
CNC(=O)N1CCC2Oc3ccccc3S(=O)(=O)N(C)C2CC1 | 1505679 | [C][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring1] | N15CCC2Oc3ccccc3S(=O)(=O)N(C)C2CC1.C45=O.CN4 |
O=C(COc1cccc2c1CCNC2=O)Nc1ccc(Cl)cc1 | 99527 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15cccc2c1CCNC2=O.c16ccc(Cl)cc1.O=C3C4.O45.N36 |
CCC(O)c1ccc2c(c1)C(NC(=O)COC)CCO2 | 800312 | [C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][C][O][Ring1][=N] | c15ccc2c(c1)C(N3)CCO2.CCC5O.C3(=O)C4.O4C |
COCCN1CCN(CCOc2ccc(C#N)cc2)CC1=O | 1412979 | [C][O][C][C][N][C][C][N][Branch1][S][C][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring1][P][=O] | N17CCN6CC1=O.c15ccc(C#N)cc1.C3C7.C6C4.CO3.O45 |
CSc1ncc(C(=O)Nc2ccc(C)c(C)c2)c(C)n1 | 1776800 | [C][S][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring2][Ring1][C] | c16ncc5c(C)n1.c14ccc(C)c(C)c1.C35=O.CS6.N34 |
CCC(CS(=O)(=O)c1ccccc1)NC(=O)NCC1CCCO1 | 1463328 | [C][C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1] | CCC4CS(=O)(=O)c1ccccc1.C16CCCO1.C23=O.N24.N35.C56 |
COC(CNC(=O)CCC(F)(F)F)c1cccc(F)c1 | 1526601 | [C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C2(=O)CCC(F)(F)F.c15cccc(F)c1.C35C4.CO3.N24 |
CN(Cc1cccc(Cl)c1)C(=O)c1cc(C(N)=O)cs1 | 736361 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2] | c16cccc(Cl)c1.c14cc5cs1.CN23.C24=O.C5(N)=O.C36 |
COC(=O)c1ccc(NC(=O)c2cnc3c(c2)c(C)nn3C)s1 | 1538829 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][S][Ring2][Ring1][Ring1] | c18cnc2c(c1)c(C)nn2C.c17ccc6s1.C47=O.C58=O.CO4.N56 |
COc1cc2c(C(=O)NCC(C)O)nccc2c(N)c1OC | 1530361 | [C][O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][N][=C][C][=C][Ring1][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][O][C] | c14cc2c7nccc2c(N)c15.C6C(C)O.C37=O.CO4.N36.O5C |
Cc1ccc(CC(=O)NCc2sccc2C)s1 | 673874 | [C][C][=C][C][=C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C][S][Ring1][S] | Cc1ccc5s1.c16sccc1C.C5C3=O.N34.C46 |
CNc1cc(C2CN(Cc3scnc3C)CCO2)nc(C)n1 | 1030227 | [C][N][C][=C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][S][C][=N][C][=Ring1][Branch1][C][C][C][O][Ring1][=N][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | c15cc7nc(C)n1.C17CN4CCO1.c16scnc1C.CN5.C46 |
Cc1ccc(Cl)cc1Nc1nc(=O)[nH]nc1C | 40631 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=Branch1][C][=O][NH1][N][=C][Ring1][#Branch1][C] | Cc1ccc(Cl)cc13.c12nc(=O)[nH]nc1C.N23 |
Cc1ccc(NC(=O)N(Cc2cnc3ccccn23)C2CC2)cc1 | 1930460 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch1] | c19cnc2ccccn12.Cc1ccc7cc1.C45=O.N568.C18CC1.N47.C69 |
Cc1cc(CN(C)C(=O)NC(C)c2ccccn2)no1 | 581528 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring1] | Cc1cc7no1.c18ccccn1.N35C.C34=O.C68C.C57.N46 |
Cc1ccc(CCC(=O)Nc2ccc(CNC(N)=O)cc2)cc1 | 908373 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c16ccc8cc1.C7CC3=O.C4(N)=O.N36.C58.N45 |
O=C(NCCc1nc(-c2cccc(Cl)c2)no1)c1ccncc1F | 1182306 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1][F] | c17cccc(Cl)c1.c15ccncc1F.c16nc7no1.O=C35.C4C6.N34 |
CN(CC1COCCO1)C(=O)Nc1ccnn1CC1CCCCC1 | 1474166 | [C][N][Branch1][#Branch2][C][C][C][O][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | C17COCCO1.c15ccnn16.C18CCCCC1.CN24.C23=O.C47.N35.C68 |
C#Cc1cccc(N(CC(=O)N2CCOCC2)C(=O)C2CC=CC2)c1 | 1165949 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | C#Cc1cccc6c1.N13CCOCC1.C17CC=CC1.C5C3=O.N456.C47=O |
COc1cccc2c1C(COCc1ccccc1)NCC2 | 1528320 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Ring1][#C] | c15cccc2c1C(C3)NCC2.c16ccccc1.CO5.O34.C46 |
N#Cc1cccc(C(=O)N2CCCC(C(N)=O)C2)c1 | 305565 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring1][P] | N#Cc1cccc5c1.N13CCCC4C1.C35=O.C4(N)=O |
CC1(C)CN(C(=O)c2cc(Br)cnc2N)CCO1 | 722043 | [C][C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][O][Ring1][P] | CC1(C)CN3CCO1.c14cc(Br)cnc1N.C34=O |
Cc1cc(C)n(C(C)C(=O)N2CCC(C(N)=O)c3ccccc32)n1 | 1330072 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][=Ring2][Ring1][#Branch1] | N14CCC(C(N)=O)c2ccccc21.Cc1cc(C)n5n1.C5(C)C4=O |
Cc1ccc(C(C)C)c(OC(C)C(=O)N(C)CC(=O)N(C)C)c1 | 649012 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch2][Ring1][Branch2][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c5c1.C4(C)C2=O.C6C3=O.C7(C)C.N26C.N3(C)C.O45 |
O=C(COC(=O)Cc1ccsc1)NCc1ccc2c(c1)OCO2 | 68835 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.c17ccsc1.O=C4C5.C3(=O)C7.O35.N46.C68 |
CCc1noc(C)c1C(=O)N1CCN(c2ccccc2OC)CC1 | 163079 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][=C] | c17noc(C)c16.N13CCN5CC1.c15ccccc14.C36=O.CC7.O4C |
COCCNS(=O)(=O)c1cc(-c2onc(C)c2C)ccc1OC | 1601030 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][=C][Ring1][=N][O][C] | S6(=O)(=O)c1cc7ccc14.c17onc(C)c1C.C3C5.CO3.N56.O4C |
CC(C)Oc1ccc2nnc(CCC(=O)Nc3ccc(O)cc3)n2n1 | 1032128 | [C][C][Branch1][C][C][O][C][C][=C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring1][P][N][=Ring2][Ring1][Branch1] | c16ccc2nnc8n2n1.c17ccc(O)cc1.C8CC4=O.CC5C.O56.N47 |
CCCNC(=O)CC1Sc2ncccc2N(CC)C1=O | 868950 | [C][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][Ring1][N][=O] | C15Sc2ncccc2N(CC)C1=O.C3(=O)C5.CCC4.N34 |
CN(C(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1 | 367207 | [C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C128CC3CC(CC(C3)C1)C2.c17ccccc1.C4(=O)CC6.CN47.C58=O.N56 |
O=C(Nc1ccc2nc[nH]c(=O)c2c1)C1COCCO1 | 700500 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][N][=C][NH1][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][O][C][C][O][Ring1][=Branch1] | c14ccc2nc[nH]c(=O)c2c1.C15COCCO1.O=C35.N34 |
Nc1ccc(C(=O)OCc2ccccc2C(F)(F)F)nc1 | 1488281 | [N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Ring2] | Nc1ccc5nc1.c16ccccc17.C7(F)(F)F.C35=O.O34.C46 |
NC(=O)c1csc(NC(=O)c2c[nH]nc2-c2ccccc2F)n1 | 1728923 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][Ring2] | c17ccccc1F.c15csc4n1.c16c[nH]nc17.NC5=O.C36=O.N34 |
Cc1scnc1C(=O)N1CC(CO)C(CN2CCOCC2)C1 | 1401069 | [C][C][S][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][=C] | N13CC6C7C1.Cc1scnc15.N14CCOCC1.C35=O.C6O.C47 |
OCCn1ncc2c(NC3CCCN(c4ncccn4)C3)ncnc21 | 1554073 | [O][C][C][N][N][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][N][=C][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n18ncc2c5ncnc21.C17CCCN6C1.c16ncccn1.OCC8.N57 |
CCOC(=O)COc1cc(C)c2c(C)nn(C)c2n1 | 615057 | [C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N] | c16cc(C)c2c(C)nn(C)c2n1.C3(=O)C5.CC4.O34.O56 |
COCC(=O)NCCn1c2ccccc2c2c(C)cc(C)nc21 | 111366 | [C][O][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][Ring1][#C] | n16c2ccccc2c2c(C)cc(C)nc21.C4C3=O.C5C6.CO4.N35 |
O=C(COC(=O)c1ccc[nH]c1=O)NCCc1ccc(F)cc1 | 254601 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc[nH]c1=O.c17ccc(F)cc1.O=C3C4.C26=O.C5C7.O24.N35 |
Cc1ccc2c(c1)C(C(=O)Nc1ccncc1)CNC2 | 1256333 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][Ring1][S] | Cc1ccc2c(c1)C(C3=O)CNC2.c14ccncc1.N34 |
CC(C)C(=O)N1CCC(NC(=O)c2ccccc2OC(F)F)CC1 | 381074 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][C][C][Ring2][Ring1][Ring1] | N13CCC6CC1.c17ccccc15.CC(C)C3=O.O5C(F)F.C47=O.N46 |
Cc1ccc(Cl)c(OC(C)C(=O)NCC2CCCO2)c1 | 47744 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc(Cl)c5c1.C4(C)C3=O.C17CCCO1.O45.N36.C67 |
N#CCOC(=O)c1cc(Br)ccc1O | 121191 | [N][#C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O] | c14cc(Br)ccc1O.N#CC3.C24=O.O23 |
COC(=O)C1CCN(C(=O)COC(=O)c2c(C)noc2N)CC1 | 286544 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][N][C][C][Ring2][Ring1][Ring1] | C17CCN5CC1.c18c(C)noc1N.C5(=O)C6.C37=O.C48=O.CO3.O46 |
Cc1ccc(CNC(=O)c2cc(Br)c[nH]2)o1 | 735581 | [C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][O][Ring1][#C] | Cc1ccc6o1.c15cc(Br)c[nH]1.C35=O.C46.N34 |
CCn1nc(C(=O)NCc2ccc(Cl)cc2)c2ccccc2c1=O | 131153 | [C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | n16nc5c2ccccc2c1=O.c17ccc(Cl)cc1.C35=O.CC6.N34.C47 |
Cc1ccc2c(c1)N(C)C(=O)C(C)(C(=O)NCC1CCCO1)O2 | 1644793 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][O][Ring2][Ring1][Ring1] | Cc1ccc2c(c1)N(C)C(=O)C5(C)O2.C16CCCO1.C35=O.N34.C46 |
N#Cc1cccnc1NCCNC(=O)c1c[nH]c2cc(Cl)ccc12 | 857354 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1] | c17c[nH]c2cc(Cl)ccc12.N#Cc1cccnc16.C4C5.C37=O.N46.N35 |
CCC(C)NC(=O)CC1CC(C(=O)NC(C)CC)C1(C)C | 119957 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C] | C17CC6C1(C)C.CCC4C.C2(=O)C7.C5(C)CC.C36=O.N24.N35 |
CCc1cccc(C)c1NC(=O)CNc1cccc(C(=O)N(C)C)c1 | 408981 | [C][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][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | c18cccc(C)c15.c16cccc7c1.C2(=O)C4.C37=O.N3(C)C.CC8.N25.N46 |
C=CCNC(=O)CCCC(O)c1ccc2c(c1)OCCCO2 | 713624 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c15ccc2c(c1)OCCCO2.C3(=O)CCCC5O.C=CC4.N34 |
COc1ccc(OC)c(S(=O)(=O)N(C)Cc2ccc(C)o2)c1 | 928413 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c13ccc4c(S6(=O)=O)c1.c17ccc(C)o1.N56C.CO3.O4C.C57 |
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