SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)Nc1ccnn1C1CCN(c2ncccn2)CC1 | 920639 | [C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | C16CCN5CC1.c14ccnn16.c15ncccn1.CC3=O.N34 |
O=C(c1ccccc1)N1CCCC1c1nc2ccccc2[nH]1 | 277858 | [O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14ccccc1.N13CCCC15.O=C34 |
CCOc1cccc(C(C)NS(=O)(=O)C(C)C)c1 | 694251 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][#C] | c13cccc6c1.S5(=O)(=O)C(C)C.C46C.CC2.O23.N45 |
CCN(CC)C(=O)C(C)Nc1ccc2oc(C)nc2c1 | 1876818 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][O][C][Branch1][C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c17ccc2oc(C)nc2c1.C3(=O)C6C.N345.CC4.C5C.N67 |
Cc1ccc2oc(C(=O)NCc3n[nH]c4c3CCC4)cc2c1 | 910625 | [C][C][=C][C][=C][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | Cc1ccc2oc7cc2c1.c18n[nH]c2c1CCC2.C57=O.N56.C68 |
O=C(Nc1ccc2c(c1)OCCCO2)NC1CCC(O)CC1 | 1695184 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c15ccc2c(c1)OCCCO2.C16CCC(O)CC1.O=C34.N35.N46 |
CC1CC(OC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)O1 | 857173 | [C][C][C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1] | CC1CC6C(=O)O1.C2(=O)C7C.C5(C)(C)C.C34=O.O26.N47.O35 |
O=C(NCCS(=O)(=O)c1ccccc1)c1ccc[nH]c1=O | 631124 | [O][=C][Branch2][Ring1][Ring1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O] | C3CS(=O)(=O)c1ccccc1.c14ccc[nH]c1=O.O=C24.N23 |
O=C(Oc1ccc(F)cc1)C1CC(=O)N(c2ccc3c(c2)OCO3)C1 | 372509 | [O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=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] | c17ccc2c(c1)OCO2.c15ccc(F)cc1.C16CC(=O)N7C1.O=C46.O45 |
CN(CCn1ccc2ccccc21)C(=O)C1CCCCn2nnnc21 | 1567492 | [C][N][Branch1][S][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][C][N][N][=N][N][=C][Ring1][Branch1][Ring1][#Branch2] | C3(=O)C1CCCCn2nnnc21.n15ccc2ccccc21.CN34.C4C5 |
CCOC(=O)c1nccn1CC(=O)Nc1cc(Cl)ccc1OC | 140378 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C] | c16cc(Cl)ccc15.c17nccn18.C8C3=O.C27=O.CC4.O24.N36.O5C |
Cc1c(Cl)cc(C(=O)N2CCCC2c2cccnc2)cc1Cl | 1454843 | [C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | Cc1c(Cl)cc4cc1Cl.N13CCCC15.c15cccnc1.C34=O |
CCC1CCC(NC(=O)c2cccc(C#N)c2)CC1 | 568296 | [C][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P] | c15cccc(C#N)c1.C16CCC4CC1.C35=O.CC6.N34 |
Cc1cn2nc(N3CCC(Oc4c(C)cccc4C)CC3)sc2n1 | 731233 | [C][C][=C][N][N][=C][Branch2][Ring1][Branch2][N][C][C][C][Branch1][=C][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][#C][S][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][#Branch1] | Cc1cn2nc7sc2n1.c16c(C)cccc1C.N17CCC5CC1.O56 |
CCCOc1ccc(Cl)cc1NC(=O)CCc1nc(C)no1 | 1164780 | [C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] | c14ccc(Cl)cc15.c16nc(C)no1.C2(=O)CC6.CCC3.O34.N25 |
O=C(NCCn1ccc(C(F)(F)F)n1)c1ccc(F)c(F)c1 | 1930571 | [O][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.n15ccc6n1.C6(F)(F)F.O=C24.C3C5.N23 |
CNC(C(=O)OC)c1ccccc1Br | 489891 | [C][N][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.C34C2=O.CN3.O2C |
Cc1nc2ccccc2n1CCNC(=O)c1sccc1C(C)C | 735080 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C] | Cc1nc2ccccc2n16.c15sccc17.C6C4.C35=O.C7(C)C.N34 |
CC(C)c1cc(-c2ccc3c(c2)CC(=O)N3C)nc(N)n1 | 975556 | [C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=N][C][Branch1][C][N][=N][Ring2][Ring1][C] | c15ccc2c(c1)CC(=O)N2C.c14cc5nc(N)n1.CC4C |
Cc1ccc(C(C)C)c(OCc2nnc3n2CCC3)c1 | 388796 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#C][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc7c5c1.c16nnc2n1CCC2.C7(C)C.O45.C46 |
CC1(C)COCCN1C(=O)Cc1csc(Cc2ccccn2)n1 | 985679 | [C][C][Branch1][C][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N] | CC1(C)COCCN13.c14csc5n1.c16ccccn1.C3(=O)C4.C56 |
CC(C)C(=O)Nc1nc(-c2ccc(F)cc2F)cs1 | 1774251 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][S][Ring1][=N] | c15ccc(F)cc1F.c14nc5cs1.CC(C)C3=O.N34 |
O=C(Cc1cccs1)Nc1ccc(CC(=O)N2CCCC2)cc1 | 257811 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc7cc1.c16cccs1.N14CCCC1.O=C3C6.C7C4=O.N35 |
CC(=O)NC1CCN(C(=O)NCCc2cc(C)cc(C)c2)CC1 | 1162141 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c18cc(C)cc(C)c1.C17CCN4CC1.CC3=O.C45=O.C6C8.N37.N56 |
COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2 | 60779 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.c17ccccc1.C38=O.C45=O.CO3.N46.N57 |
CCN(Cc1ccncc1)C(=O)Nc1ccc(Cl)cc1 | 299949 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.c17ccncc1.N245.C23=O.CC4.C57.N36 |
Nc1nc(CCC(=O)NC2CCCCC2)nc(Nc2ccccc2)n1 | 235668 | [N][C][=N][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Nc1nc4nc7n1.C16CCCCC1.c15ccccc1.C7CC3=O.N36.N45 |
NC(=O)C1CCCN(C(=O)c2cc(N)ccc2F)C1 | 466447 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S] | c15cc(N)ccc1F.C14CCCN3C1.NC4=O.C35=O |
CCCOCC(=O)N1CC=C(c2c[nH]c3cc(F)ccc23)CC1 | 985788 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring1][S] | N14CC=C(c2c[nH]c3cc(F)ccc23)CC1.C6C4=O.CCC5.O56 |
N#Cc1ccc(S(=O)(=O)NC2CCCCC2O)cc1 | 453812 | [N][#C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][Ring1][P] | N#Cc1ccc(S3(=O)=O)cc1.C14CCCCC1O.N34 |
Cc1c(C(=O)N(C)C(C)c2ccccc2)cnn1-c1ccccc1F | 384301 | [C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1c5cnn17.c17ccccc1F.c16ccccc1.C35=O.N34C.C46C |
CCOC(=O)CCC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 | 465572 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][S] | c18nc2ccccc2[nH]1.C4(=O)CCC5=O.N15CCN7CC1.CC6.O46.C78 |
Fc1ccccc1-n1cc(NC2CCOCC2)cn1 | 1437429 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][#Branch2][N][C][C][C][O][C][C][Ring1][=Branch1][C][=N][Ring1][N] | Fc1ccccc15.n15cc3cn1.C14CCOCC1.N34 |
CCOc1ccc(NC(=O)C(NC(N)=O)C(C)CC)cc1 | 1593592 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][Branch1][C][C][C][C][C][=C][Ring2][Ring1][C] | C2(=O)C6C(C)CC.c15ccc7cc1.C3(N)=O.CC4.O45.N27.N36 |
CC(C)c1csc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)n1 | 530930 | [C][C][Branch1][C][C][C][=C][S][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=N][Ring2][Ring1][Ring1] | C15CC(=O)N6C1.c17csc4n1.C6C(F)(F)F.CC7C.C35=O.N34 |
CC1(C)C(NC(=O)Nc2cnn(-c3ccccc3F)c2)C2CCOC21 | 1311449 | [C][C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N][C][C][C][O][C][Ring1][Branch1][Ring2][Ring1][Branch2] | CC1(C)C7C2CCOC21.c18ccccc1F.c16cnn8c1.C45=O.N47.N56 |
CN(C(=O)CS(=O)(=O)c1ccccc1Cl)c1ccccc1 | 1653588 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)CS(=O)(=O)c1ccccc1Cl.c13ccccc1.CN23 |
Cc1ccc(NC(=O)c2nc3cccnc3s2)cc1C | 1100072 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C] | c16nc2cccnc2s1.Cc1ccc5cc1C.C46=O.N45 |
CNC(=O)CSc1nnc(-c2ccccc2)n1N | 1041795 | [C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N] | c15nnc6n1N.c16ccccc1.C3(=O)C4.CN3.S45 |
CCCS(=O)(=O)NC1CCc2c(Cl)cccc21 | 681467 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N3C1CCc2c(Cl)cccc21.CCCS3(=O)=O |
N#Cc1ccc(CSc2nnc(NC(=O)N3CCCC3)s2)cc1 | 636964 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | N#Cc1ccc8cc1.c19nnc7s1.N15CCCC1.C45=O.C68.S69.N47 |
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2ccc(F)cc2)c1=O | 1816831 | [C][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1][=O] | Cn1cc6cc5c1=O.c17ccc(F)cc1.N13CCCC1.C36=O.C47=O.N45 |
CCOc1ccc(NC(=O)Cc2ccsc2)cc1CO | 501825 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][#C][C][O] | c15ccc6cc18.c17ccsc1.C3(=O)C7.CC4.O45.N36.C8O |
CC(C)(C)OC(=O)N1CCC(CNC(=O)c2ccsc2)CC1 | 1449548 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C] | N14CCC9CC1.c18ccsc1.CC6(C)C.C34=O.C58=O.O36.C79.N57 |
COc1ccccc1CN(C)c1cc(N)nc(C)n1 | 1411027 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][C][N][=N][C][Branch1][C][C][=N][Ring1][Branch2] | c14cc(N)nc(C)n1.c12ccccc15.N34C.CO2.C35 |
O=C(c1ccc(O)cc1)N(CC(F)(F)F)C1CC1 | 1648462 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c15ccc(O)cc1.C3C(F)(F)F.O=C25.N234.C14CC1 |
Cc1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1F | 397250 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][C][F] | N14CCC2(CC1)OCCO2.Cc1ccc5cc1F.C45=O |
COC(=O)C(NCc1nc(C)no1)c1ccccc1 | 720100 | [C][O][C][=Branch1][C][=O][C][Branch1][=N][N][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc(C)no1.c16ccccc1.C2(=O)C36.CO2.N34.C45 |
C=CCN1C(=O)c2ccccc2NC1(C)CCc1ccc(O)cc1 | 434292 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | N13C(=O)c2ccccc2NC14C.c15ccc(O)cc1.C=CC3.C4C5 |
Cc1cnc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)s1 | 208098 | [C][C][=C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch2][C][S][Ring2][Ring1][Branch1] | c15c(C)[nH]c(=O)c(C#N)c1C.Cc1cnc4s1.C3(=O)CC5.N34 |
COCCNC(=O)C(C)Nc1ccc(Cl)cc1 | 1621071 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)C5C.C3C4.CO3.N24.N56 |
CCCn1ccnc1-c1nccn1CC1CCOCC1 | 979875 | [C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][O][C][C][Ring1][=Branch1] | n12ccnc15.c15nccn13.C14CCOCC1.CCC2.C34 |
CC(C)Cc1ccc(S(=O)(=O)N2CCNC(=O)CC2)cc1 | 1653701 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][Ring1][P] | c14ccc(S3(=O)=O)cc1.N13CCNC(=O)CC1.CC(C)C4 |
O=C(CN1CCCS1(=O)=O)Nc1ccc(F)cc1F | 1830943 | [O][=C][Branch1][=N][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.N13CCCS1(=O)=O.O=C2C3.N24 |
Cc1ccc(C(C)NS(=O)(=O)c2ccc(C#N)cc2)s1 | 657700 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccc(C#N)cc1.Cc1ccc5s1.C35C.N34 |
Cc1nc2cc(NC(=O)Cn3cnc4ccccc4c3=O)ccc2[nH]1 | 296470 | [C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | n17cnc2ccccc2c1=O.Cc1nc2cc6ccc2[nH]1.C5(=O)C7.N56 |
O=C(NCCOc1cc(N2CCCCC2)ncn1)c1cccs1 | 506595 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c15cc7ncn1.N17CCCCC1.c18cccs1.O=C38.C6C4.N36.O45 |
COc1cc2c(cc1OC)S(=O)(=O)N(Cc1ccccc1)C2=O | 809702 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | c13cc2c(cc14)S(=O)(=O)N5C2=O.c16ccccc1.CO3.O4C.C56 |
COCc1ccc(CNC(=O)Nc2ccc(C(C)=O)c(C)c2)cc1 | 1330153 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | c17ccc8c(C)c1.c19ccc%10cc1.C34=O.C8(C)=O.CO5.C59.C6%10.N36.N47 |
O=C(CCNS(=O)(=O)c1cccc(Cl)c1)N1CCOCC1 | 386290 | [O][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | S4(=O)(=O)c1cccc(Cl)c1.N12CCOCC1.O=C2CC3.N34 |
Cc1cc(OCCCc2nc(CO)cs2)ccc1Cl | 794301 | [C][C][=C][C][Branch1][S][O][C][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][=C][C][=C][Ring1][P][Cl] | Cc1cc4ccc1Cl.c15nc6cs1.C3CC5.O34.C6O |
CS(=O)(=O)Nc1ccc(NC(=O)c2ccncc2)cc1Cl | 405143 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][Cl] | c15ccc6cc1Cl.c17ccncc1.CS4(=O)=O.C37=O.N45.N36 |
COc1ccc(OC)c(C2(C(C)=O)CCCCC2)c1 | 974901 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][C][C][C][Ring1][=Branch2][=C][Ring1][P] | c13ccc4c6c1.C156CCCCC1.C5(C)=O.CO3.O4C |
CCc1[nH]nc(C(=O)Nc2ccc(C#N)cc2)c1N | 718372 | [C][C][C][NH1][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Ring1][S][N] | c14ccc(C#N)cc1.c16[nH]nc5c1N.C35=O.CC6.N34 |
CC(C)S(=O)(=O)NCc1nc(-c2cccs2)no1 | 691030 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] | CC(C)S4(=O)=O.c15nc6no1.c16cccs1.N34.C35 |
CC(C)NS(=O)(=O)c1cc(C(=O)N2CCCC2)cs1 | 1635981 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][S][Ring1][N] | S5(=O)(=O)c1cc6cs1.N13CCCC1.CC4C.C36=O.N45 |
COCCS(=O)(=O)N1CCCCC1CC(=O)OC | 577044 | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C] | N14CCCCC15.C3CS4(=O)=O.C5C2=O.CO3.O2C |
CC(NCC(=O)Nc1cc(-n2cnnn2)ccc1F)c1ccncc1 | 1561580 | [C][C][Branch2][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][C][=C][Ring1][O][F][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16cc8ccc1F.c17ccncc1.n18cnnn1.C5C3=O.CC47.N45.N36 |
CCNc1nc(SCc2nnnn2C2CC2)nc2ccccc12 | 589930 | [C][C][N][C][=N][C][Branch1][#C][S][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | c15nc8nc2ccccc12.c16nnnn17.C17CC1.CC3.N35.S48.C46 |
CC(CC#N)N(C)C(=O)Nc1ccc(F)cc1Br | 1290448 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c15ccc(F)cc1Br.CC4CC#N.N24C.C23=O.N35 |
CCOC(=O)c1c(C)[nH]c(C(=O)Nc2ccccc2F)c1C | 190458 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][S][C] | c18c(C)[nH]c7c1C.c16ccccc1F.C38=O.C47=O.CC5.O35.N46 |
CC(C)CNC(=O)Cc1csc(NC(=O)c2cccs2)n1 | 199628 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][=N] | c18csc6n1.c17cccs1.CC(C)C5.C3(=O)C8.C47=O.N35.N46 |
CCOc1ccc(NC(=O)c2nc3nccc(C)n3n2)cc1 | 58422 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c18nc2nccc(C)n2n1.c16ccc7cc1.C48=O.CC5.O56.N47 |
CN(CC1COc2ccccc2O1)C(=O)c1cccc(C#N)c1 | 1802789 | [C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | C16COc2ccccc2O1.c15cccc(C#N)c1.CN34.C35=O.C46 |
COc1ccc(CCC(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1 | 1790390 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c16ccc2c(c1)NC(=O)C(C)O2.c15ccc7cc1.C7CC4=O.CO5.N46 |
CCC(=O)N1CCCN(C(=O)Nc2ccc(F)cc2Cl)CC1 | 1228619 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C] | N13CCCN4CC1.c16ccc(F)cc1Cl.CCC3=O.C45=O.N56 |
CC(=O)Nc1cccc(C(C)NC(=O)N2CCCCCC2)c1 | 1652408 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c17cccc8c1.N15CCCCCC1.CC3=O.C68C.C45=O.N37.N46 |
COC(=O)c1sc(NC(=O)c2ccc(C)cc2Cl)nc1C | 548287 | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Cl][=N][C][=Ring1][S][C] | c17ccc(C)cc1Cl.c16sc5nc1C.C36=O.C47=O.CO3.N45 |
O=C(Nc1ccc2c(c1)COC2)c1ccc(Cn2ccnc2)cc1 | 1421585 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c14ccc2c(c1)COC2.c15ccc7cc1.n16ccnc1.O=C35.N34.C67 |
COc1cccc(C(O)c2nnc(-c3ccccc3)o2)c1OC | 147144 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring2][Ring1][Ring1][O][C] | c14cccc7c15.c16nnc8o1.c18ccccc1.C67O.CO4.O5C |
COC(=O)Cn1cc(C#N)c(=O)c2cc(F)cc(C)c21 | 1011085 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][#C] | n14cc(C#N)c(=O)c2cc(F)cc(C)c21.C3(=O)C4.CO3 |
O=c1cc(-c2nc(C3CC3)nn2-c2ccc(Cl)cc2)occ1O | 880000 | [O][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Branch1][O] | O=c1cc5occ1O.c15nc6nn14.c14ccc(Cl)cc1.C16CC1 |
Cc1nc2nc(N)nn2c(C)c1CCC(=O)NC1CCCC(C)C1C | 1047172 | [C][C][=N][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C] | Cc1nc2nc(N)nn2c(C)c15.C14CCCC(C)C1C.C5CC3=O.N34 |
CN(CCO)C(=O)CCOc1ccc(F)cc1F | 552746 | [C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.C2(=O)CC3.CN25.C5CO.O34 |
O=C(CCNc1ccc2nnnn2n1)N1CCOCC1 | 529412 | [O][=C][Branch1][P][C][C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2nnnn2n1.N13CCOCC1.O=C3CC4.N45 |
CC(C)c1cc(C(=O)N(C)CCN(C)C(=O)OC(C)(C)C)n(C)n1 | 1448257 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c19cc8n(C)n1.C5(C)(C)C.CC9C.C38=O.N36C.C6C7.N47C.C24=O.O25 |
COc1ccc(C(=O)N(C)Cc2cccc(O)c2)c(O)c1 | 1270019 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Ring1] | c14ccc6c(O)c1.c17cccc(O)c1.C36=O.N35C.CO4.C57 |
CCCn1nc(C(=O)N2CCCC2c2cnn(C)c2)ccc1=O | 981763 | [C][C][C][N][N][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=C][C][Ring2][Ring1][Ring1][=O] | n15nc4ccc1=O.N13CCCC16.c16cnn(C)c1.CCC5.C34=O |
Nc1ccc2c(c1)OCCN2C(=O)Cc1ccc(F)cc1 | 975690 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Nc1ccc2c(c1)OCCN23.c14ccc(F)cc1.C3(=O)C4 |
C#CCN1CCN(C(=O)NCC(C)Oc2cccc(OC)c2)CC1 | 1364735 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] | N18CCN3CC1.c16cccc7c1.C9C5C.C#CC8.C34=O.N49.O56.O7C |
N#CC1(NC(=O)c2cccc(-c3ccoc3)c2)CCCC1 | 1346192 | [N][#C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][C][Ring2][Ring1][Ring1] | N#CC15CCCC1.c16cccc7c1.c17ccoc1.C46=O.N45 |
C#CCCN1CCN(C(=O)c2ccc(OC)cc2OC)CC1 | 814372 | [C][#C][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C] | c17ccc4cc15.N16CCN3CC1.C#CCC6.C37=O.O4C.O5C |
O=C(Cc1cccc(F)c1)NCCOc1ccccc1 | 716428 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc(F)c1.c14ccccc1.O=C2C6.C5C3.N25.O34 |
Cc1ccsc1C(=O)N1CCC(Nc2ncnc3c2CCC3)CC1 | 1097370 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][S] | c15ncnc2c1CCC2.N14CCC6CC1.Cc1ccsc17.C47=O.N56 |
N#CC1(NC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CCCCC1 | 1116612 | [N][#C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][C][C][C][C][Ring2][Ring1][=Branch1] | n16c(=O)[nH]c2ccccc2c1=O.N#CC15CCCCC1.C4(=O)C6.N45 |
CCn1cc(NC(=O)Cn2ccc3ccc(Cl)cc32)cn1 | 1680106 | [C][C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=N][Ring2][Ring1][Ring1] | n17ccc2ccc(Cl)cc21.n16cc5cn1.C4(=O)C7.CC6.N45 |
COc1ccc(CCNC(=O)CSc2nncc(=O)n2N)cc1 | 1121710 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][N][C][=C][Ring2][Ring1][Branch1] | c18nncc(=O)n1N.c14ccc7cc1.C3(=O)C6.C7C5.CO4.N35.S68 |
O=C(c1cccc(Cl)c1)N1CCCC1c1nc2ccccc2[nH]1 | 192998 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c15nc2ccccc2[nH]1.c14cccc(Cl)c1.N13CCCC15.O=C34 |
COc1ccc(OCc2nc(C(=O)N3CC(O)C3)co2)cc1 | 920099 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][=C][O][Ring1][N][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c19nc8co1.N14CC(O)C1.C48=O.CO6.O57.C59 |
CCOc1cccc(C(C)NC(=O)Cc2cn3ccsc3n2)c1 | 808072 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | c18cn2ccsc2n1.c16cccc9c1.C4(=O)C8.C79C.CC5.O56.N47 |
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