SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccc1)C(=O)C2 | 47859 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][C] | CC1(C)C2CCC15C(=O)C2.c14ccccc1.C5S3(=O)=O.N34 |
Cc1cc(C)c(CNC(=O)NCc2ccco2)c(C)c1 | 699936 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c8c(C)c1.c17ccco1.C34=O.C58.N35.N46.C67 |
CCOC(=O)C(C#N)C(c1ccco1)c1ccccc1OC | 6126 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)C(C#N)C56.c16ccccc14.c15ccco1.CC3.O23.O4C |
O=C(CNC(=O)Cc1ccccc1)NCC(=O)NC1CC1 | 148066 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c18ccccc1.O=C2C5.C3(=O)C8.C6C4=O.C17CC1.N35.N26.N47 |
O=C(c1ccccn1)N1CCC(c2nnc(-c3ccccc3)o2)C1 | 673379 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][C][Ring1][S] | c15ccccn1.N14CCC6C1.c16nnc7o1.c17ccccc1.O=C45 |
CC(NC1=NS(=O)(=O)c2ccccc21)c1ccc(NC(N)=O)cc1 | 1229499 | [C][C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | N4C1=NS(=O)(=O)c2ccccc21.c16ccc5cc1.CC46.C3(N)=O.N35 |
O=C(NCc1cccnc1)c1cnc2sc3ncccc3c(=O)n12 | 1174521 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][N][=C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=C][Ring1][O] | c16cnc2sc3ncccc3c(=O)n12.c17cccnc1.O=C46.N45.C57 |
CCC(=O)Nc1cccc(C(=O)OCCN2CCCC2=O)c1 | 751117 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][P] | c16cccc7c1.N18CCCC1=O.CCC4=O.C37=O.C5C8.N46.O35 |
NC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1 | 641612 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][S] | c15cc(Cl)ccc1Cl.C14CCCN3C1.NC4=O.C35=O |
Cc1csc(NC(=O)c2c[nH]c3c(Cl)cccc3c2=O)n1 | 1613161 | [C][C][=C][S][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O][=N][Ring2][Ring1][Ring2] | c16c[nH]c2c(Cl)cccc2c1=O.Cc1csc5n1.C46=O.N45 |
CCN1CCOc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1=O | 199864 | [C][C][N][C][C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][Ring2][Ring1][Branch1][=O] | N17CCOc2ccc5cc2C1=O.c16ccc(Cl)cc1.C46=O.CC7.N45 |
Cc1oc(-c2cccs2)nc1C(=O)N1CCOC2CCCC21 | 738929 | [C][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | N13CCOC2CCCC21.Cc1oc5nc14.c15cccs1.C34=O |
CCn1c(SCC(=O)NC2CC2)nnc1-c1cccc(OC)c1 | 138306 | [C][C][N][C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | n17c8nnc19.c19cccc4c1.C5C3=O.C16CC1.CC7.S58.N36.O4C |
CC(=O)NC(C)c1nc2ccccc2n1CCOc1cccc(C)c1 | 521372 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c18nc2ccccc2n17.c15cccc(C)c1.CC3=O.C68C.C7C4.N36.O45 |
CN(C(=O)c1nc(-c2cn(C)cn2)n2ccccc12)c1ccccc1 | 1751131 | [C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][N][=C][Branch1][O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][N][C][=C][C][=C][C][=Ring1][#C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc6n2ccccc12.c16cn(C)cn1.c14ccccc1.CN34.C35=O |
CCCCN(CC)C(=O)Cc1noc2c(C)cc(N)cc12 | 1138573 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=N][O][C][=C][Branch1][C][C][C][=C][Branch1][C][N][C][=C][Ring1][O][Ring1][Branch2] | c16noc2c(C)cc(N)cc12.CCCC4.C3(=O)C6.N345.C5C |
COc1ccc2c(C(=O)Nc3nc(C)cs3)cc(=O)oc2c1 | 559727 | [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][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c15ccc2c7cc(=O)oc2c1.c16nc(C)cs1.C47=O.CO5.N46 |
CC(C)NC(=O)NCc1ccc(OCC(N)=O)cc1 | 699988 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c18ccc5cc1.C4C(N)=O.CC6C.C23=O.N26.N37.C78.O45 |
NC(=O)CCC(=O)N1CCCC(C(=O)c2ccc3ccccc3c2)C1 | 1610226 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | c16ccc2ccccc2c1.NC(=O)CCC4=O.N14CCCC5C1.C56=O |
O=C(Cn1cnc2c(oc3ccccc32)c1=O)c1ccc(F)cc1 | 1690483 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n15cnc2c(oc3ccccc32)c1=O.c14ccc(F)cc1.O=C4C5 |
Cc1ccc2cnn(CCC(=O)NCc3ccccn3)c2c1 | 1820850 | [C][C][=C][C][=C][C][=N][N][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2cnn6c2c1.c17ccccn1.C6CC4=O.N45.C57 |
N#CC1CN(Cc2c[nH]nc2-c2cccnc2)CCO1 | 1441395 | [N][#C][C][C][N][Branch1][P][C][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][C] | N#CC1CN3CCO1.c14c[nH]nc15.c15cccnc1.C34 |
O=C(c1ccccc1F)N1CCC(O)(c2cccnc2F)CC1 | 1025003 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | N13CCC5(O)CC1.c14ccccc1F.c15cccnc1F.O=C34 |
N#Cc1ccc(C(=O)Nc2ccn(CCC(N)=O)n2)cc1 | 1207171 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N#Cc1ccc5cc1.c14ccn6n1.C6CC(N)=O.C35=O.N34 |
COc1ccc(N(Cc2ccccc2)C(=O)Cn2cnnn2)cc1 | 1700404 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1] | c14ccc6cc1.c18ccccc1.n17cnnn1.C3(=O)C7.N356.CO4.C58 |
CCc1nnsc1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1 | 356986 | [C][C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Branch1][Ring1][O][C][=C][Ring1][=C] | c15ccc8c4c1.c17nnsc16.N18CCCC1=O.C36=O.CC7.N35.O4C |
CCN(Cc1cccs1)C(=O)NCC1CN2CCCCC2CO1 | 1396280 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2] | C18CN2CCCCC2CO1.c19cccs1.N356.C34=O.CC5.C69.N47.C78 |
CCCn1cc(NC(=O)Nc2cccc(CN(C)C(C)=O)c2)cn1 | 1874812 | [C][C][C][N][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][N][Branch1][C][C][C][Branch1][C][C][=O][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | c18cccc%10c1.n19cc7cn1.CCC9.C34=O.N56C.C5(C)=O.N37.N48.C6%10 |
COc1ccccc1OCC(=O)N(C)c1ccccc1 | 37088 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc15.c16ccccc1.C3C2=O.N26C.CO4.O35 |
CSc1ccc(OC(=O)c2cnn(-c3ccncc3)c2C)cc1 | 1379446 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Ring1][O][C][C][=C][Ring2][Ring1][Branch1] | c18ccc5cc1.c16cnn7c1C.c17ccncc1.C46=O.CS8.O45 |
CCCCNC(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21 | 1621450 | [C][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#C] | C3(=O)CN1C(=O)C2CCCN2c2ncc(Cl)cc21.CCCC4.N34 |
CN(C)C(=O)N1CCC(C(=O)NCC2(c3ccccc3)CC2)CC1 | 640495 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | N15CCC8CC1.c1%10ccccc1.C19%10CC1.CN4C.C45=O.C68=O.N67.C79 |
Cc1cc(C)c(NC(=O)C2CCN(C(=O)C3CC3)CC2)c(C)n1 | 1555703 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)c6c(C)n1.C17CCN5CC1.C47=O.C58=O.C18CC1.N46 |
N#CCCN(Cc1cccnc1)C(=O)c1ncn(-c2ccccc2)n1 | 1919497 | [N][#C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c17cccnc1.c16ncn8n1.c18ccccc1.N#CCC4.N345.C36=O.C57 |
CCCn1cc(-c2nc3cc(C(=O)OC)ccc3[nH]2)c(C)n1 | 752817 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring1] | c17nc2cc5ccc2[nH]1.n16cc7c(C)n1.CCC6.C45=O.O4C |
O=C(CCOCC1CCCO1)Oc1ccc2cn[nH]c2c1 | 1287402 | [O][=C][Branch1][N][C][C][O][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2cn[nH]c2c1.O=C3CC4.C17CCCO1.O45.C57.O36 |
O=C(Cn1nnc(-c2ccc(F)cc2)n1)Nc1cccc(F)c1 | 26994 | [O][=C][Branch2][Ring1][=Branch1][C][N][N][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14cccc(F)c1.n15nnc6n1.O=C3C5.N34 |
COCC(C)NC(=O)C1(c2cccc(Cl)c2)CC1 | 400133 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c17cccc(Cl)c1.C4C5C.C167CC1.C36=O.CO4.N35 |
O=C1CCCc2[nH]c(=O)c(C(=O)N3CCCCC3)cc21 | 255312 | [O][=C][C][C][C][C][NH1][C][=Branch1][C][=O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][C][=Ring1][#C][Ring2][Ring1][Ring1] | O=C1CCCc2[nH]c(=O)c5cc21.N14CCCCC1.C45=O |
COCCc1nc(N)cc(Nc2ccccc2F)n1 | 694028 | [C][O][C][C][C][=N][C][Branch1][C][N][=C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][#C] | c16nc4cc(N)n1.c15ccccc1F.C3C6.CO3.N45 |
CCCn1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)n1 | 396544 | [C][C][C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.c15ccc(F)cc1.n17ccc6n1.CCC7.C46=O |
O=C(CNCC(F)(F)F)NC1CCN(c2cccc(Cl)c2)C1 | 1217563 | [O][=C][Branch1][N][C][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][N] | c16cccc(Cl)c1.C17CCN6C1.C5C(F)(F)F.O=C3C4.N45.N37 |
CC(=O)N(CCc1ccccc1)CC(=O)NC(C)C | 1377909 | [C][C][=Branch1][C][=O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c17ccccc1.C5C3=O.CC2=O.N245.C4C7.C6(C)C.N36 |
CN(Cc1ccccc1)C(=O)CNC(=O)c1ccc2cc[nH]c2n1 | 1168237 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2] | c17ccc2cc[nH]c2n1.c18ccccc1.C3(=O)C6.CN35.C47=O.C58.N46 |
COc1ccc(C)cc1NC(=O)c1nc(-c2ccncc2)no1 | 144303 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | c14ccc(C)cc15.c16nc7no1.c17ccncc1.C36=O.CO4.N35 |
CN(C)c1ccc(NC(=O)CCc2ccc(F)c(F)c2)cn1 | 438315 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | c16ccc(F)c(F)c1.c14ccc5cn1.C3(=O)CC6.CN4C.N35 |
CN(C(=O)c1[nH]c2ccc(Cl)cc2c1Cl)C1CC1 | 674035 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][C][C][C][Ring1][Ring1] | c15[nH]c2ccc(Cl)cc2c1Cl.CN34.C35=O.C14CC1 |
O=C(Cc1ccc(F)c(F)c1)Nc1nnc(C(F)F)s1 | 1297084 | [O][=C][Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2] | c15ccc(F)c(F)c1.c13nnc4s1.O=C2C5.C4(F)F.N23 |
O=C(C1CC1)N(CCn1cccn1)c1nc2c(Cl)cccc2s1 | 363333 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c15nc2c(Cl)cccc2s1.n17cccn1.O=C36.C16CC1.N345.C4C7 |
Cc1cc(C)n2nc(C)c(C(=O)N(C)CCOCC3CC3)c2n1 | 1305804 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][P][N][=Ring2][Ring1][=Branch1] | Cc1cc(C)n2nc(C)c8c2n1.C48=O.N47C.C7C5.C19CC1.O56.C69 |
CCS(=O)(=O)N1CCC(c2nc3c4ccccc4ncn3n2)CC1 | 64071 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N][C][C][Ring2][Ring1][Ring1] | c16nc2c3ccccc3ncn2n1.N15CCC6CC1.CCS5(=O)=O |
CCCC(C)(C)NC(=O)CNC(=O)NCc1ccco1 | 723206 | [C][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CCCC5(C)C.c18ccco1.C2(=O)C6.C34=O.N25.N36.N47.C78 |
COc1ccc(OCc2nc(C#N)c(NCc3ccco3)o2)cc1 | 13365 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c19nc(C#N)c8o1.c15ccc6cc1.c1%10ccco1.CO5.O46.C49.N78.C7%10 |
COc1ccc(NC(=O)CC(C)C)cc1-n1cccc1 | 833855 | [C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][=C][C][=C][Ring1][Branch1] | c13ccc4cc15.C2(=O)CC(C)C.n15cccc1.CO3.N24 |
Cc1cc(C)cc(NC(=O)c2ccc3oc(=O)n(C)c3c2)c1 | 863509 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | c16ccc2oc(=O)n(C)c2c1.Cc1cc5cc(C)c1.C46=O.N45 |
COc1ncccc1N(C)C(=O)c1ccc([S+]([O-])C(C)C)cc1 | 1214268 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S+1][Branch1][C][O-1][C][Branch1][C][C][C][C][=C][Ring1][O] | c15ccc([S+]([O-])C(C)C)cc1.c13ncccc14.N24C.C25=O.CO3 |
CCc1noc(-c2ccc(SCC(=O)NC(C)C)nc2)n1 | 869662 | [C][C][C][=N][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c18ccc7nc1.c16noc8n1.C5C3=O.C4(C)C.CC6.S57.N34 |
COc1ccc(OC(=O)CNC(=O)C(C)(C)C)cc1 | 1047805 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][P] | c14ccc5cc1.C3(=O)C(C)(C)C.C2(=O)C6.CO4.O25.N36 |
CC1(C)CCC(CNC(=O)C2CCCN2C(=O)c2ccccn2)CC1 | 1323596 | [C][C][Branch1][C][C][C][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] | CC1(C)CCC8CC1.C16CCCN14.c17ccccn1.C36=O.C47=O.C58.N35 |
Cc1oncc1C(=O)N1CCCc2cccc(O)c21 | 850398 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2cccc(O)c21.Cc1oncc14.C34=O |
Cc1cc(CN(C)Cc2coc(C(C)C)n2)ccn1 | 1569330 | [C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][C][=N][Ring2][Ring1][C] | Cc1cc7ccn1.c15coc6n1.N34C.C6(C)C.C37.C45 |
N#CCn1c(-c2ccccc2)nc2cc3c(cc21)OCO3 | 422436 | [N][#C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][#C][O][C][O][Ring1][#Branch1] | n14c5nc2cc3c(cc21)OCO3.c15ccccc1.N#CC4 |
COc1cc(OC)cc(C(=O)NCC(=O)N(C)CC(F)(F)F)c1 | 1683853 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][Branch1] | c14cc5cc8c1.C7C(F)(F)F.C6C3=O.C28=O.N37C.CO4.O5C.N26 |
COCC(C)NC(=O)CSc1nnc(-c2cccc(C)c2)n1C | 204191 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][N][C] | c17nnc8n1C.c18cccc(C)c1.C4C5C.C3(=O)C6.CO4.N35.S67 |
Cc1c(C(=O)NC(C)CCN2CCOCC2)cnn1-c1ccncc1 | 1393690 | [C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1c6cnn17.N15CCOCC1.c17ccncc1.C4(C)CC5.C36=O.N34 |
Cc1ccc2[nH]cc(NC(=O)NCc3ccco3)c(=O)c2c1 | 184988 | [C][C][=C][C][=C][NH1][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2[nH]cc7c(=O)c2c1.c18ccco1.C45=O.N47.N56.C68 |
CCC(C(=O)N1CCN(c2ccccc2OC)C(=O)C1)n1cccc1 | 1722128 | [C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][C][Ring1][#C][N][C][=C][C][=C][Ring1][Branch1] | N13CCN6C(=O)C1.c16ccccc14.CCC5C3=O.n15cccc1.O4C |
COc1ccc(-c2nc(C(=O)N(C)Cc3ccc(C)o3)cs2)cc1 | 479125 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=C][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c15ccc9cc1.c19nc7cs1.c18ccc(C)o1.C47=O.N46C.CO5.C68 |
COCc1nc2nccc(-c3cccc4ccccc34)n2n1 | 786131 | [C][O][C][C][N][=C][N][=C][C][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c16nc2nccc7n2n1.c17cccc2ccccc12.CO5.C56 |
CSc1cc(C(=O)Nc2ccc(F)cc2Cl)ccn1 | 1537575 | [C][S][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][C][=N][Ring1][P] | c14ccc(F)cc1Cl.c16cc5ccn1.C35=O.CS6.N34 |
CC1=C(C(=O)N2CCCC(CCC(=O)NC3CC3)C2)OCCO1 | 228538 | [C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][=C][O][C][C][O][Ring2][Ring1][=Branch1] | CC1=C(C4=O)OCCO1.N14CCCC7C1.C7CC5=O.C16CC1.N56 |
CCCS(=O)(=O)c1ccc2[nH]c(=O)cc(C)c2c1 | 1682059 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N] | CCCS(=O)(=O)c1ccc2[nH]c(=O)cc(C)c2c1 |
CC(=O)Nc1ccc(C(=O)NC2CCCc3ccccc32)cc1 | 115643 | [C][C][=Branch1][C][=O][N][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][=C][Ring2][Ring1][Ring1] | N5C1CCCc2ccccc21.c16ccc7cc1.CC4=O.C57=O.N46 |
Cn1cnc(CNC(=O)NCCOc2ccc(Cl)cn2)n1 | 1409285 | [C][N][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16ccc(Cl)cn1.Cn1cnc9n1.C34=O.C8C5.C79.N37.N48.O56 |
CCc1onc(C)c1NC(=O)C(NC(=O)OC)C(C)C | 1326523 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | c17onc(C)c16.C3(=O)C5C(C)C.C24=O.CC7.N36.N45.O2C |
COc1cccc(CNc2ncc(C(N)=O)cc2Cl)c1 | 654725 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][Cl][=C][Ring2][Ring1][C] | c15ncc6cc1Cl.c13cccc7c1.C6(N)=O.CO3.C47.N45 |
Cc1ccc(S(=O)(=O)N(C)C(C)(C)C#N)cc1C | 787366 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][=C][Ring1][S][C] | Cc1ccc(S3(=O)=O)cc1C.C2(C)(C)C#N.N23C |
C=CCNC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 | 1785662 | [C][=C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.C3(=O)CC6.N15CCCC1.C=CC4.N34 |
Cc1occc1C(=O)Nc1cccc(N2CCNC2=O)c1 | 519222 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N] | c14cccc6c1.Cc1occc15.N16CCNC1=O.C35=O.N34 |
C#CCN1CCN(C(=O)NCCc2c[nH]c3ccc(F)cc23)CC1 | 1736209 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1] | c18c[nH]c2ccc(F)cc12.N16CCN4CC1.C#CC6.C45=O.C7C8.N57 |
CCNC(=O)c1cccc(CNS(=O)(=O)N2CCCCC2)c1 | 767338 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | N5S(=O)(=O)N1CCCCC1.c16cccc7c1.C36=O.CC4.N34.C57 |
Cc1n[nH]c(C)c1S(=O)(=O)Nc1cccc2cccnc12 | 299742 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | Cc1n[nH]c(C)c1S3(=O)=O.c14cccc2cccnc12.N34 |
CC(C)CC(=O)N1CCN(C(=O)c2cc(Cl)ccn2)CC1 | 498106 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1][C][C][Ring1][#C] | N13CCN4CC1.c15cc(Cl)ccn1.CC(C)CC3=O.C45=O |
Cn1cc(CC(=O)Nc2ccc(Oc3ccc(Cl)cn3)cc2)cn1 | 1237250 | [C][N][C][=C][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][=C][C][=N][Ring2][Ring1][#Branch1] | c17ccc6cc1.c15ccc(Cl)cn1.Cn1cc8cn1.C8C4=O.N47.O56 |
CCC(C)C(=O)NC1CCN(C(=O)Cc2cccc(OC)c2)CC1 | 1683441 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][P] | C16CCN4CC1.c17cccc5c1.CCC(C)C3=O.C4(=O)C7.N36.O5C |
COCCN1CCN(Cc2nc(C)no2)CC1=O | 1412661 | [C][O][C][C][N][C][C][N][Branch1][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=N][=O] | N15CCN4CC1=O.c16nc(C)no1.C3C5.CO3.C46 |
Cn1ccc(NC(=O)NCC2(c3ccccc3)CCCC2)n1 | 1050938 | [C][N][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][=N][Ring2][Ring1][Branch1] | Cn1ccc7n1.C189CCCC1.c19ccccc1.C45=O.N47.N56.C68 |
O=C(Nc1ccccc1)C(C(F)(F)F)C(F)(F)F | 54904 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | O=C2C(C(F)(F)F)C(F)(F)F.c13ccccc1.N23 |
CC(C)Oc1ccc(C(=O)NC2(C#N)CCC3(CC2)OCCO3)cn1 | 1195483 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][Branch1][Branch1][C][C][Ring1][Branch2][O][C][C][O][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch1] | C17(C#N)CCC2(CC1)OCCO2.c16ccc8cn1.CC5C.C48=O.O56.N47 |
COCCOc1ccccc1NC(=O)c1cc(C)sc1C | 779128 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | c15ccccc16.c17cc(C)sc1C.C3C4.C27=O.CO3.O45.N26 |
CCN(CCc1nc2ccc(F)cc2[nH]1)C(=O)Cc1cccnc1 | 912072 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16nc2ccc(F)cc2[nH]1.c17cccnc1.C3(=O)C7.N345.C5C6.CC4 |
CC(C)c1ccccc1OCC(=O)NCc1ccccc1 | 33754 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc14.c17ccccc1.C3C2=O.CC6C.O34.N25.C57 |
CCC(C(=O)NCc1ccc(S(N)(=O)=O)cc1)c1ccccc1 | 1773887 | [C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(S(N)(=O)=O)cc1.CCC4C2=O.c14ccccc1.N23.C35 |
COCCN1CCN(C(=O)NCC(C)Cn2cccn2)CC1=O | 1444917 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][C][=O] | N18CCN3CC1=O.C6C(C)C7.n17cccn1.C5C8.C34=O.CO5.N46 |
N#Cc1ccc(NC(=O)COC(=O)CCC2CCCCC2)cc1 | 71895 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc6cc1.C17CCCCC1.C3(=O)CC7.C4(=O)C5.N46.O35 |
CC(C)CC(NC(=O)c1cc(C(N)=O)cs1)c1ccccc1 | 737427 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)CC36.c14cc5cs1.c16ccccc1.C24=O.C5(N)=O.N23 |
C#CCN(Cc1cccc(C)n1)C(=O)c1cn(-c2ccccc2)nn1 | 1022160 | [C][#C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c17cccc(C)n1.c16cn8nn1.c18ccccc1.C#CC4.N345.C36=O.C57 |
CC(C)(C)CC(=O)NCc1csc(C2CC2)n1 | 950229 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | CC(C)(C)CC3=O.c15csc6n1.C16CC1.N34.C45 |
O=C(NCCNC(=O)c1ccc2c(c1)COCO2)c1ccccc1 | 1051268 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc2c(c1)COCO2.c17ccccc1.O=C37.C5C6.C48=O.N35.N46 |
CCNC(=O)NC1CCC(OC(=O)c2cccn2C)CC1 | 1859013 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][#C] | C18CCC6CC1.c19cccn1C.C45=O.C39=O.CC7.N47.N58.O36 |
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