SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)C(NC(=O)Cn1cnnn1)c1ccc(Cl)c(F)c1 | 1325078 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(Cl)c(F)c1.C2(=O)C46.n15cnnn1.C3(=O)C5.CO2.N34 |
CC(NC(=O)CNC(=O)c1ccccc1F)c1cc2ccccc2o1 | 170257 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c18cc2ccccc2o1.c17ccccc1F.C3(=O)C6.CC58.C47=O.N35.N46 |
CN(C)S(=O)(=O)N1CCCC(C(=O)Nc2ccc(F)cc2)C1 | 319782 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][S] | CN(C)S(=O)(=O)N1CCCC5C1.c14ccc(F)cc1.C35=O.N34 |
NC(=O)NC(CC(=O)Nc1ccc2ccccc2c1)c1ccccc1 | 261858 | [N][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccc2ccccc2c1.C57CC4=O.c17ccccc1.NC3=O.N35.N46 |
CCc1ccc(S(=O)(=O)Nc2cnccc2C)cc1 | 1279406 | [C][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | c15ccc(S3(=O)=O)cc1.c14cnccc1C.CC5.N34 |
Cc1occc1C(=O)OCc1cc(Cl)c2c(c1)OCCCO2 | 155869 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][C][O][Ring1][Branch2] | c16cc(Cl)c2c(c1)OCCCO2.Cc1occc15.C35=O.O34.C46 |
CC(Cn1ccnc1)NC(=O)c1c[nH]nc1-c1ccc(F)cc1 | 604237 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14c[nH]nc16.n15ccnc1.CC3C5.C24=O.N23 |
CCSc1nnc(NC(=O)C23CC4CC(CC(O)(C4)C2)C3)s1 | 262304 | [C][C][S][C][=N][N][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=C][C][C][Branch1][C][O][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][#Branch2][C][Ring1][O][S][Ring2][Ring1][Ring1] | C128CC3CC(C1)CC(O)(C3)C2.c19nnc7s1.C58=O.CC6.S69.N57 |
CC1CCCCN1c1nnc(C(=O)NC2CC2)c2ccccc12 | 1635165 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c14nnc6c2ccccc12.CC1CCCCN14.C36=O.C15CC1.N35 |
O=C(COc1ccc(F)cc1)N1CCCCC1c1cc[nH]n1 | 1029990 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] | c14ccc(F)cc1.N12CCCCC15.c15cc[nH]n1.O=C2C3.O34 |
O=C(Nc1c2c(nn1-c1ccccc1)CCC2)c1cnccn1 | 352107 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=Branch1][=N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][C][=C][N][=C][C][=N][Ring1][=Branch1] | c14c2c(nn16)CCC2.c16ccccc1.c15cnccn1.O=C35.N34 |
CC1CN(c2ccc3c(c2)NC(=O)C3=O)C(C)CO1 | 1813871 | [C][C][C][N][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=O][C][Branch1][C][C][C][O][Ring2][Ring1][C] | c14ccc2c(c1)NC(=O)C2=O.CC1CN4C(C)CO1 |
CC1CCCCN1C(=O)CSc1ccccn1 | 434326 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | CC1CCCCN12.c14ccccn1.C2(=O)C3.S34 |
Cn1cnnc1SCC(=O)NCCc1ccc(Cl)cc1 | 1768776 | [C][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.Cn1cnnc16.C4C2=O.C3C5.S46.N23 |
Cc1ccc(C(=O)NCc2ccc(CS(N)(=O)=O)cc2)o1 | 373600 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][O][O][Ring2][Ring1][Ring2] | c16ccc7cc1.Cc1ccc5o1.C7S(N)(=O)=O.C35=O.N34.C46 |
COc1cccc(CCC(=O)Nc2cccc(CO)c2)c1 | 497913 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c14cccc6c1.c15cccc7c1.C6CC3=O.CO4.N35.C7O |
CCOc1ccccc1OCCN(C)C(=O)c1cccc(C#N)c1 | 752198 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c18cccc(C#N)c1.c15ccccc16.C4C7.N27C.C28=O.CC3.O35.O46 |
O=S(=O)(c1c(F)cccc1Cl)N1CCC(n2ccnn2)CC1 | 1551198 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][O] | O=S3(=O)c1c(F)cccc1Cl.N13CCC4CC1.n14ccnn1 |
Cc1cc(Nc2ncnc(Oc3ccccc3)c2N)no1 | 1820446 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][=N][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][N][=N][O][Ring2][Ring1][Ring2] | c17ncnc4c1N.Cc1cc6no1.c15ccccc1.N67.O45 |
CN(C)C(=O)COc1cccc(C(=O)N(C)CC2CCCO2)c1 | 1136093 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c16cccc8c1.C19CCCO1.C3(=O)C5.CN3C.C48=O.N47C.O56.C79 |
CC(Cc1ccc(O)cc1)NC(=O)Cc1cccc(O)c1 | 1462530 | [C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14ccc(O)cc1.c15cccc(O)c1.CC3C4.C2(=O)C5.N23 |
Cc1nc(CCNc2nc3ccccc3s2)cs1 | 238435 | [C][C][=N][C][Branch1][P][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][S][Ring1][P] | c15nc2ccccc2s1.Cc1nc6cs1.C6C4.N45 |
O=C(NCCc1ccccn1)Nc1cc(-n2cccc2)ccc1F | 1883945 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O][F] | c16cc8ccc1F.c17ccccn1.n18cccc1.O=C34.C5C7.N35.N46 |
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1nc2ccccc2s1 | 1817308 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.c14ccc6cc1.c16cc[nH]n1.O=C35.N34 |
CC1CCCN(C(=O)C(C)(C)CS(=O)(=O)N2CCNCC2)C1 | 309288 | [C][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | C3(=O)C(C)(C)CS4(=O)=O.CC1CCCN3C1.N14CCNCC1 |
O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)c1ccno1 | 204371 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=N][O][Ring1][Branch1] | c16nc2ccccc2[nH]1.c14ccccc16.c15ccno1.O=C35.N34 |
Oc1cccc(CN(c2nccc(C(F)(F)F)n2)C2CC2)c1 | 801843 | [O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][#Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Oc1cccc7c1.c14nccc6n1.C6(F)(F)F.N345.C15CC1.C37 |
C[S+]([O-])c1nncn1CC(=O)Nc1cccc(Cl)c1 | 982540 | [C][S+1][Branch1][C][O-1][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C[S+]([O-])c1nncn14.c13cccc(Cl)c1.C4C2=O.N23 |
CNC(=O)NCC(=O)Nc1nc(-c2ccc(C)cc2)cs1 | 1908736 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][S][Ring1][N] | c18ccc(C)cc1.c17nc8cs1.C6C5=O.C34=O.CN3.N46.N57 |
COC(=O)C1CC(NC(=O)c2cccc(F)n2)c2ccccc21 | 1926219 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | C3(=O)C1CC(N4)c2ccccc21.c15cccc(F)n1.C45=O.CO3 |
N#CCCN1CCN(CCOc2ccccc2Cl)CC1 | 1667528 | [N][#C][C][C][N][C][C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N15CCN6CC1.c14ccccc1Cl.N#CCC5.C6C3.O34 |
COc1ccccc1NC(=O)c1cc2cccnn2n1 | 1171085 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=N][N][Ring1][=Branch1][N][=Ring1][=Branch2] | c16cc2cccnn2n1.c14ccccc15.C36=O.CO4.N35 |
CCOC(=O)c1c(C)nc(-c2ccccc2)nc1N | 12867 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][N] | c15c(C)nc6nc1N.c16ccccc1.C35=O.CC4.O34 |
O=C(CSc1nnc(Nc2ccccc2)s1)N1CCCC1 | 132199 | [O][=C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N][N][C][C][C][C][Ring1][Branch1] | c17nnc5s1.c16ccccc1.N13CCCC1.O=C3C4.S47.N56 |
c1ccc(N2CCCC3(CC(n4cnnc4)CO3)C2)cc1 | 1927481 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][C][C][Branch1][S][C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][O][Ring1][#Branch2][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | N15CCCC2(CC6CO2)C1.c1ccc5cc1.n16cnnc1 |
CCC(C)NC(=O)c1cc2ccc3ccc(C)nc3c2[nH]1 | 463609 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][C][=N][C][Ring1][#Branch1][=C][Ring1][O][NH1][Ring1][=C] | c16cc2ccc3ccc(C)nc3c2[nH]1.CCC5C.C46=O.N45 |
N#CCOc1cccc(CC(=O)NCCc2ccccc2)c1 | 1338050 | [N][#C][C][O][C][=C][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c15cccc7c1.c18ccccc1.C7C3=O.N#CC4.C6C8.O45.N36 |
COc1cccc(C2CCN(C(=O)OC(C)(C)C)CC2O)c1 | 465187 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][O][=C][Ring2][Ring1][Ring2] | C17CCN4CC1O.c16cccc7c1.C5(C)(C)C.C34=O.CO6.O35 |
Cc1cc(C(=O)N2CCCN(c3nc(C)cs3)CC2)on1 | 763018 | [C][C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][=N][O][N][=Ring2][Ring1][Ring2] | N14CCCN5CC1.Cc1cc6on1.c15nc(C)cs1.C46=O |
CC(=O)Nc1ccc(F)c(NC(=O)C2Cc3ccccc3C(=O)O2)c1 | 589328 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O][=C][Ring2][Ring1][Branch1] | C18Cc2ccccc2C(=O)O1.c16ccc(F)c7c1.CC4=O.C58=O.N46.N57 |
CCS(=O)(=O)c1ccc(S(=O)(=O)NC(C)(C)C)cc1 | 655905 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | CCS(=O)(=O)c1ccc(S3(=O)=O)cc1.C2(C)(C)C.N23 |
CCc1cc(C2CCCN2S(=O)(=O)c2ccc(C)cc2)on1 | 1634603 | [C][C][C][C][=C][Branch2][Ring1][#Branch2][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][N][=Ring2][Ring1][Ring2] | S3(=O)(=O)c1ccc(C)cc1.c14cc5on1.C15CCCN13.CC4 |
CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccccc2OC)n1 | 120906 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][Ring2][Ring1][Ring2] | c17cc(=O)[nH]c8n1.c16ccccc14.C5C3=O.CCC7.S58.N36.O4C |
CC(C)NC(=O)Cn1cccc1-c1nc(-c2ccc(Cl)cc2)no1 | 785438 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][O][Ring1][N] | c17ccc(Cl)cc1.n15cccc16.c16nc7no1.C3(=O)C5.CC4C.N34 |
O=C1NCC2CN(Cc3cc4ccccc4s3)CCN12 | 1917880 | [O][=C][N][C][C][C][N][Branch1][#C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][N][Ring2][Ring1][Ring1][Ring1][S] | O=C1NCC2CN5CCN12.c16cc2ccccc2s1.C56 |
O=C(COc1cccc(C(F)(F)F)c1)Nc1ccc2[nH]ncc2c1 | 283845 | [O][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2] | c16ccc2[nH]ncc2c1.c15cccc7c1.O=C3C4.C7(F)(F)F.O45.N36 |
COCCCNC(=O)C1CCC(=O)N1C1CCCCC1 | 147258 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C15CCC(=O)N16.C16CCCCC1.C3CC4.C25=O.CO3.N24 |
CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1 | 1595184 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCC8CC1.c19ccc(F)cc1.CC6(C)C.C34=O.C58=O.O36.N57.C79 |
COc1cc(F)c2c(c1)C(CNC(C)=O)NCC2 | 1092539 | [C][O][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][Branch2][C][N][C][Branch1][C][C][=O][N][C][C][Ring1][N] | c14cc(F)c2c(c1)C(C5)NCC2.C3(C)=O.CO4.N35 |
O=C1COCC(C(O)c2ccc(NC(=O)c3ccco3)cc2)N1 | 919577 | [O][=C][C][O][C][C][Branch2][Ring1][O][C][Branch1][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][Ring2][Ring1][=Branch1] | O=C1COCC7N1.c18ccc5cc1.c16ccco1.C78O.C46=O.N45 |
Cc1ccsc1C(=O)N(C)Cc1ccc2c(c1)OCCO2 | 141863 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1ccsc15.C35=O.N34C.C46 |
CCC(C)NC(=O)c1ccc(N2CCCCCC2)nc1 | 426777 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] | c16ccc5nc1.N15CCCCCC1.CCC4C.C36=O.N34 |
COc1ccc(OC(C)C(=O)OCC(C)C)cc1 | 1051332 | [C][O][C][=C][C][=C][Branch1][P][O][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c15ccc6cc1.C3(C)C2=O.C4C(C)C.CO5.O36.O24 |
CC(C)c1cc(C(=O)NCCC(=O)NC2CCCC2)n[nH]1 | 768767 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=N][NH1][Ring2][Ring1][C] | c18cc7n[nH]1.C5CC4=O.C16CCCC1.CC8C.C37=O.N35.N46 |
O=C1c2ccccc2C2(c3ccccc3)N1CCN2C(=O)C1CC1 | 120204 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][C][N][Ring1][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | O=C1c2ccccc2C26N4CCN12.c16ccccc1.C45=O.C15CC1 |
Oc1cccc(CN2CCC(C(F)(F)F)(C(F)(F)F)C2)c1 | 1444791 | [O][C][=C][C][=C][C][Branch2][Ring1][=N][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=C][Ring2][Ring1][Ring2] | Oc1cccc6c1.N13CCC45C1.C4(F)(F)F.C5(F)(F)F.C36 |
O=C1CC(C(=O)NC2CCCC2)c2ccccc2N1 | 403768 | [O][=C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C] | O=C1CC(C3=O)c2ccccc2N1.C14CCCC1.N34 |
O=C(NCC1CCOC1)C1CCCN(c2cnccn2)C1 | 553513 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][C][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][N] | C16CCCN5C1.c15cnccn1.C17CCOC1.O=C36.N34.C47 |
C=CCN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 | 1280135 | [C][=C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S5(=O)(=O)c1ccc2cc1.C4C(C)C.C=CC3.N345.O2C |
CC(=O)c1csc(-c2csc(CN3CCOCC3)n2)c1 | 1114382 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][=C][Ring1][P] | c15csc7c1.c17csc6n1.N14CCOCC1.CC5=O.C46 |
O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cccs1 | 209795 | [O][=C][Branch2][Ring1][Branch2][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | N15CCc2ccccc21.C4CS5(=O)=O.c16cccs1.O=C36.N34 |
Nc1cc(N)cc(C(=O)Nc2nc3ccc(N)cc3s2)c1 | 20712 | [N][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c15nc2ccc(N)cc2s1.Nc1cc6cc(N)c1.C46=O.N45 |
CC(=O)N(C)c1cccc(NC(=O)NCc2ccsc2)c1 | 1700177 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][S] | c17cccc8c1.c19ccsc1.CC3=O.N37C.C45=O.N48.N56.C69 |
O=C1CN(C(=O)CSc2nnc(C3CC3)n2C2CC2)CCN1 | 1048538 | [O][=C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][C][N][Ring2][Ring1][Branch1] | O=C1CN4CCN1.c17nnc8n16.C4(=O)C5.C18CC1.C16CC1.S57 |
O=C(c1ccccc1)N1CCCN(c2nc(C3CC3)ns2)CC1 | 1356033 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][#C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][S][Ring1][Branch2][C][C][Ring1][#C] | N14CCCN5CC1.c16ccccc1.c15nc7ns1.O=C46.C17CC1 |
CCn1nnnc1-c1cccc(C(=O)NCCc2ccccc2F)c1 | 542991 | [C][C][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring2][Ring1][C] | c18cccc5c1.c17ccccc1F.n16nnnc18.C35=O.C4C7.CC6.N34 |
Cn1nccc1C(=O)NCCC(=O)Nc1ccc2c(c1)CCC2 | 1511362 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c16ccc2c(c1)CCC2.Cn1nccc17.C5CC4=O.C37=O.N35.N46 |
CCCCC(CC)C(=O)NCc1nc(C)sc1C | 1317330 | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C] | CCCCC(CC)C2=O.c14nc(C)sc1C.N23.C34 |
CCn1c(C)cc(-c2csc(Cn3ccc(=O)[nH]c3=O)n2)c1C | 1895049 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][=N][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | n14c(C)cc7c1C.n15ccc(=O)[nH]c1=O.c17csc6n1.CC4.C56 |
CC(C)(C)C(=O)Nc1ncccc1Br | 454245 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] | c13ncccc1Br.CC(C)(C)C2=O.N23 |
O=C(NCc1ccco1)c1n[nH]c(=O)c2ccccc12 | 298465 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c15n[nH]c(=O)c2ccccc12.c16ccco1.O=C35.N34.C46 |
COC(=O)C1(N(C)C(=O)C2CC(=O)N(C)C2)CCCCC1 | 1324742 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][C][C][C][C][Ring1][P] | C156CCCCC1.C17CC(=O)N(C)C1.C36=O.N45C.C47=O.CO3 |
Cc1cccc(CNC(=O)CSc2ccncc2)c1 | 390539 | [C][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cc1cccc6c1.c17ccncc1.C3(=O)C5.C46.N34.S57 |
CN(CCC#N)C(=O)CCNS(=O)(=O)c1cccc(Cl)c1 | 949648 | [C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S5(=O)(=O)c1cccc(Cl)c1.C2(=O)CC4.C3CC#N.CN23.N45 |
Cc1ccc(-n2nnc(CO)c2-c2ccccc2)cc1 | 613236 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.n14nnc3c15.c15ccccc1.C3O |
CC(C)(CNC(=O)c1cnc(C2CCCO2)s1)c1ccccc1 | 1344868 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cnc7s1.c16ccccc1.CC6(C)C4.C17CCCO1.C35=O.N34 |
CC(C)CN1C(=O)C2(CC(O)=Nc3[nH]ncc32)c2cccc(Cl)c21 | 420267 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][S][C][C][Branch1][C][O][=N][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | CC(C)CN1C(=O)C2(CC(O)=Nc3[nH]ncc32)c2cccc(Cl)c21 |
COCCCNC(=O)c1sc2ccc(F)cc2c1C | 662047 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C] | c16sc2ccc(F)cc2c1C.C4CC5.C36=O.CO4.N35 |
Cc1ccc(C(=O)NC2CCN(C(=O)Cc3ccc[nH]3)CC2)s1 | 1336767 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C][S][Ring2][Ring1][=Branch1] | C16CCN5CC1.Cc1ccc7s1.c18ccc[nH]1.C5(=O)C8.C47=O.N46 |
OCCn1ncc2c(NCCCc3ccccc3)ncnc21 | 1554261 | [O][C][C][N][N][=C][C][=C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | n16ncc2c5ncnc21.c17ccccc1.C4CC7.OCC6.N45 |
CCCOc1ccccc1OCc1cccnc1N | 1665861 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | c14ccccc15.c16cccnc1N.CCC2.O24.O35.C36 |
CCC(C)NC(=O)c1cnc(-c2ccc(Cl)cc2)nc1N | 1132150 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N] | c15cnc6nc1N.c16ccc(Cl)cc1.CCC4C.C35=O.N34 |
N#Cc1cccc(C(=O)N2CCN(S(=O)(=O)C3CC3)CC2)c1 | 1650510 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N][=C][Ring2][Ring1][Ring2] | N#Cc1cccc6c1.N14CCN5CC1.S5(=O)(=O)C1CC1.C46=O |
Cc1nc2cc(S(=O)(=O)N3CCC(=O)CC3)ccc2o1 | 1584168 | [C][C][=N][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][Ring2][Ring1][Ring1] | Cc1nc2cc(S4(=O)=O)ccc2o1.N14CCC(=O)CC1 |
O=C(NCc1ccc(N2CCCC2=O)cc1)c1n[nH]c2ccccc12 | 150791 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.c16ccc7cc1.N17CCCC1=O.O=C35.N34.C46 |
CN(c1cccc(C#N)c1)S(=O)(=O)c1cccs1 | 672120 | [C][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c13cccc(C#N)c1.S2(=O)(=O)c1cccs1.CN23 |
CS(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccsc2)c1 | 170658 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][C] | CS(=O)(=O)c1cccc6c1.c17ccsc1.C4(=O)C5.C37=O.N46.O35 |
CC(C)c1noc(C(C)N2CCN(c3ccccc3O)CC2)n1 | 394797 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][Branch1][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.c15ccccc1O.c16noc7n1.CC6C.C47C |
C#CCOc1ccc(CCNC(=O)Cc2c(F)cccc2F)cc1 | 1297213 | [C][#C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c18c(F)cccc1F.c15ccc7cc1.C3(=O)C8.C#CC4.C7C6.O45.N36 |
CCc1noc(C)c1C(=O)N1CCN(c2nc(C)cs2)CC1 | 394867 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][C][C][Ring1][N] | c16noc(C)c15.N13CCN4CC1.c14nc(C)cs1.C35=O.CC6 |
Cc1ccc(CNc2ccccc2-n2ccnn2)o1 | 484701 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=N][Ring1][Branch1][O][Ring2][Ring1][C] | c14ccccc16.Cc1ccc5o1.n16ccnn1.C35.N34 |
Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)cc1C | 107703 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][NH1][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][=Branch1][C] | n16c(=O)[nH]c2c4nc5nc21.Cc1ccc6cc1C.C4(N)=O.C5(C)C |
COC1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1 | 1113051 | [C][O][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] | c16ccc2cc[nH]c2c1.C15CCCN4C1.C46=O.CO5 |
Cc1cc(-c2nnc(NC(=O)c3ccc(C)c(C)c3)o2)c(C)o1 | 775496 | [C][C][=C][C][Branch2][Ring1][=C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][O][Ring1][S][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | c16ccc(C)c(C)c1.Cc1cc7c(C)o1.c17nnc5o1.C46=O.N45 |
CCn1c(C)cc(C(=O)CN2C(C)COCC2C)c1C | 1286588 | [C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][P][C] | n15c(C)cc4c1C.N13C(C)COCC1C.C4(=O)C3.CC5 |
CC(C)n1cc(C(=O)NCCN2CCN(c3ncccn3)CC2)cn1 | 1712481 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][=Branch1] | N16CCN7CC1.n19cc8cn1.c17ncccn1.CC9C.C48=O.C5C6.N45 |
CCN(C(=O)COCc1nc(C)no1)C12CC3CC(CC(C3)C1)C2 | 1067890 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C128CC3CC(CC(C3)C1)C2.c19nc(C)no1.C4(=O)C5.N478.CC7.O56.C69 |
Nc1cc(-c2cccs2)nn(CC(=O)N2CCCC2)c1=O | 223112 | [N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Ring1][=O] | Nc1cc5nn4c1=O.c15cccs1.N13CCCC1.C4C3=O |
Cc1noc(C)c1CC(=O)OCCNc1cccnn1 | 1287058 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][N][C][=C][C][=C][N][=N][Ring1][=Branch1] | Cc1noc(C)c16.c15cccnn1.C6C2=O.C3C4.O23.N45 |
O=C(CCCn1cnnn1)N1CCN(c2ccc(Cl)cn2)CC1 | 1240359 | [O][=C][Branch1][O][C][C][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N] | N13CCN4CC1.c14ccc(Cl)cn1.O=C3CCC5.n15cnnn1 |
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