SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(-c2cc(C#N)nn2C(C)C(C)=O)c(C)c1 | 1129177 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][Ring1][C][#N][=N][N][Ring1][#Branch1][C][Branch1][C][C][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c13ccc5c(C)c1.c15cc(C#N)nn14.C4(C)C(C)=O.CO3 |
Cc1nnsc1C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 308335 | [C][C][N][=N][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c14ccc2c(c1)OCC(=O)N2.Cc1nnsc15.C35=O.N34 |
CNC(=O)c1ccccc1C#CCNC(=O)C(C)C | 1522537 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | c15ccccc1C#CC4.C3(=O)C(C)C.C25=O.CN2.N34 |
Cc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1C | 71935 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S3(=O)=O)cc1C.c14ccc(O)cc1.N34C |
CC1CCCCN1C(=O)COn1nnc2ccc(Cl)cc21 | 116045 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][N][N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2] | O4n1nnc2ccc(Cl)cc21.CC1CCCCN13.C3(=O)C4 |
Cc1cc(N)ccc1NC(=O)CCCN1CCOC(C)C1 | 352733 | [C][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1cc(N)ccc14.N13CCOC(C)C1.C2(=O)CCC3.N24 |
O=C(CCn1cncn1)NC(Cc1ccccc1)c1ccccc1 | 381024 | [O][=C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.c15ccccc1.O=C2CC4.n14cncn1.C35C6.N23 |
Cc1cc(CN(C)C(=O)NCc2cccc(C(F)(F)F)c2)no1 | 580223 | [C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring2][Ring1][=Branch1] | c18cccc9c1.Cc1cc7no1.C9(F)(F)F.N35C.C34=O.C57.N46.C68 |
CC1=NC2(CCC3CN(c4ccncn4)CC32)C(=O)N1CC1CC1 | 1519274 | [C][C][=N][C][Branch2][Ring1][=Branch1][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][C][Ring1][O][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][C][C][C][Ring1][Ring1] | CC1=NC2(CCC3CN5CC32)C(=O)N16.c15ccncn1.C17CC1.C67 |
Cc1ccn2c(C(C)O)c(-c3ccc4c(c3)OCCO4)nc2c1 | 1631446 | [C][C][C][=C][N][C][Branch1][=Branch1][C][Branch1][C][C][O][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | Cc1ccn2c5c6nc2c1.c16ccc2c(c1)OCCO2.C5(C)O |
CCN(Cc1ccc(OC)cc1)C(=O)c1ccc(F)cc1 | 1639871 | [C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17ccc3cc1.c16ccc(F)cc1.N245.C26=O.CC4.C57.O3C |
O=C(NCCN1CCOCC1)C1CC(=O)N(c2ccccc2F)C1 | 604690 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] | C16CC(=O)N7C1.c17ccccc1F.N15CCOCC1.O=C36.C4C5.N34 |
CC1Oc2ccccc2OC1C(=O)N1CCC(N2CCNC2=O)CC1 | 763512 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][C][Ring1][N] | CC1Oc2ccccc2OC14.N13CCC5CC1.N15CCNC1=O.C34=O |
O=C(Nc1ccc(OCc2ccncc2)cc1)c1nccn2ccnc12 | 1457816 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=N][C][=C][N][C][=C][N][=C][Ring1][=Branch2][Ring1][Branch1] | c17nccn2ccnc12.c16ccc5cc1.c18ccncc1.O=C37.N36.O45.C48 |
CN(CC1CC1)C(=O)C1(c2ccc(F)cc2F)CCOCC1 | 1349671 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c17ccc(F)cc1F.C157CCOCC1.CN34.C16CC1.C35=O.C46 |
CCc1nnc2n1CCN(C(=O)c1cn3c(C)cccc3n1)C2 | 937024 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][Ring2][Ring1][C] | c16nnc2n1CCN4C2.c15cn2c(C)cccc2n1.C45=O.CC6 |
CC(=O)c1csc(NC(=O)c2ccccc2Br)n1 | 275225 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][#C] | c16ccccc1Br.c15csc4n1.CC5=O.C36=O.N34 |
CCC(NC(=O)NCC1CN2CCCCC2CO1)c1ccncc1 | 1915135 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][O][Ring1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1] | C17CN2CCCCC2CO1.c18ccncc1.CCC58.C34=O.N35.N46.C67 |
COc1ccc(-n2nnc(C#N)c2COc2ccccc2)cc1 | 838746 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | n17nnc(C#N)c16.c14ccc7cc1.c15ccccc1.CO4.C36.O35 |
CC(C)C(=O)Nc1ccc2c(ccn2CCN2CCOCC2)c1 | 726909 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=C][N][Ring1][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P] | c15ccc2c(ccn26)c1.N14CCOCC1.CC(C)C3=O.C6C4.N35 |
COc1ccc2cc(C(=O)N(CC(C)C)CC(C)C)c(=O)oc2c1 | 453233 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2cc7c(=O)oc2c1.C5C(C)C.C6C(C)C.C37=O.N356.CO4 |
CC(O)CNC(=O)Nc1ccccc1C(C)(C)C | 533197 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | c15ccccc16.CC(O)C4.C6(C)(C)C.C23=O.N24.N35 |
Cc1cccc(NC(=O)c2coc(=O)c(Br)c2)n1 | 33883 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][O][C][=Branch1][C][=O][C][Branch1][C][Br][=C][Ring1][Branch2][=N][Ring1][P] | c15coc(=O)c(Br)c1.Cc1cccc4n1.C35=O.N34 |
COC(C(=O)N1CCN(c2ccc(Cl)cn2)CC1)c1ccccc1 | 1862557 | [C][O][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCN5CC1.c15ccc(Cl)cn1.c16ccccc1.C46C3=O.CO4 |
CCc1nc(C(C)NC(=O)Cn2c(=O)cnc3ccccc32)cs1 | 1200398 | [C][C][C][=N][C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][S][Ring2][Ring1][=Branch1] | n16c(=O)cnc2ccccc21.c17nc8cs1.C4(=O)C6.C58C.CC7.N45 |
Cc1nc(NC(=O)c2cc(C(C)(C)C)n[nH]2)sc1SCC#N | 1892257 | [C][C][N][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][=Branch2][S][C][=Ring1][P][S][C][C][#N] | Cc1nc5sc18.c16cc7n[nH]1.C7(C)(C)C.C36=O.C4C#N.N35.S48 |
CCC(C(=O)Nc1ccc(Cn2cncn2)cc1)n1nc(C)cc1C | 306905 | [C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c14ccc7cc1.n15nc(C)cc1C.CCC5C3=O.n16cncn1.N34.C67 |
c1ccc2c(c1)CCC21CN(Cc2cc[nH]n2)CCO1 | 1446119 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C][O][Ring1][N] | c1ccc2c(c1)CCC21CN3CCO1.c14cc[nH]n1.C34 |
O=C(NCc1cccc(F)c1)c1cnc(C2CCCO2)s1 | 1343667 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2] | c16cccc(F)c1.c15cnc7s1.C17CCCO1.O=C35.N34.C46 |
O=C(Nc1ccccc1)N1CCN=C1c1ccccc1O | 453924 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | N13CCN=C1c1ccccc1O.c14ccccc1.O=C23.N24 |
COC(=O)c1ccsc1NC(=O)c1ccccc1OC(F)F | 1721091 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F] | c17ccccc14.c16ccsc15.O4C(F)F.C26=O.C37=O.CO2.N35 |
Cc1cc(NC(=O)CN2C(=O)C3CCCN3c3ncccc32)no1 | 300321 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][=N][O][Ring2][Ring1][#Branch1] | C4(=O)CN1C(=O)C2CCCN2c2ncccc21.Cc1cc5no1.N45 |
Cn1c(-c2ccccn2)nn(CCNC(=O)c2ccsc2)c1=O | 1283217 | [C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][Branch1][#C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][Ring2][Ring1][Branch1][=O] | Cn1c7nn6c1=O.c17ccccn1.c15ccsc1.C6C4.C35=O.N34 |
Cc1noc(C(C)NC(=O)N2CCCC2C2CCC2)n1 | 1450602 | [C][C][=N][O][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][Ring2][=N][Ring2][Ring1][Ring1] | Cc1noc6n1.N14CCCC17.C17CCC1.C56C.C34=O.N35 |
CNC(=O)C1CN(Cc2csc(C(C)(C)C)n2)c2ccccc2O1 | 407445 | [C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | C15CN4c2ccccc2O1.c16csc7n1.C7(C)(C)C.C35=O.CN3.C46 |
Cc1cccc(C(=O)N(CC2CCCO2)c2ccncc2)c1 | 1063035 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.c15ccncc1.C17CCCO1.C36=O.N345.C47 |
Cc1n[nH]c(-c2ccc(NC(=O)N3CCCC3)cc2)n1 | 982014 | [C][C][=N][NH1][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][=N][Ring2][Ring1][Ring1] | c17ccc6cc1.Cc1n[nH]c7n1.N15CCCC1.C45=O.N46 |
COc1cccc(C(=O)OCC(=O)Nc2c(C)cccc2C(C)C)c1 | 132972 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch1] | c17c9cccc1C.c16cccc8c1.C5C4=O.C38=O.C9(C)C.CO6.O35.N47 |
Cc1cc(N2CCCC2)nc(-c2ccccc2O)n1 | 250566 | [C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring2][Ring1][C] | Cc1cc3nc4n1.c14ccccc1O.N13CCCC1 |
CCOc1ccc2c(C(=O)Nc3cnn(C)c3)cc(=O)oc2c1 | 540091 | [C][C][O][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=C][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2c8cc(=O)oc2c1.c17cnn(C)c1.C48=O.CC5.O56.N47 |
Cc1cc(=O)n(CC(=O)NCc2ccccc2)c(N2CCOCC2)n1 | 876798 | [C][C][=C][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1cc(=O)n6c5n1.c17ccccc1.N15CCOCC1.C6C3=O.N34.C47 |
CN(CC(=O)NCC(O)c1ccccc1Cl)S(C)(=O)=O | 1162768 | [C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc1Cl.C3C2=O.C4C6O.S5(C)(=O)=O.CN35.N24 |
COC(=O)c1nc2nc(C)cc(-c3ccc(Cl)cc3)n2n1 | 1450269 | [C][O][C][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][=C][N][=Ring1][P] | c15nc2nc(C)cc6n2n1.c16ccc(Cl)cc1.C45=O.CO4 |
CCCC(=O)Nc1ccc(S(=O)(=O)CC)cc1 | 362218 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][Ring1][O] | c13ccc(S(=O)(=O)CC)cc1.CCCC2=O.N23 |
O=C(NCCOc1ccccc1)c1csc(Nc2cccnc2)n1 | 837420 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][N] | c15ccccc1.c19csc7n1.c18cccnc1.O=C39.C6C4.N36.O45.N78 |
CC(C)(C)C(=O)NCc1nc(COc2ccccc2)no1 | 1877560 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][=N] | CC(C)(C)C3=O.c17nc8no1.c15ccccc1.N36.C67.C48.O45 |
O=C(Nc1ccc(Cl)cc1F)c1cc(C2CC2)on1 | 363722 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] | c14ccc(Cl)cc1F.c15cc6on1.O=C35.C16CC1.N34 |
O=S(=O)(Oc1ccc2c(c1)OCO2)c1cccs1 | 285089 | [O][=S][=Branch1][C][=O][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | O=S(=O)(O3)c1cccs1.c13ccc2c(c1)OCO2 |
O=C(Nc1nc2c(s1)CNC2)c1cccc(Cl)c1 | 838243 | [O][=C][Branch1][S][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14nc2c(s1)CNC2.c15cccc(Cl)c1.O=C35.N34 |
COC(=O)CCNC(=O)C(C)Oc1ccc(Cl)cc1Cl | 445706 | [C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c15ccc(Cl)cc1Cl.C2(=O)CC6.C3(=O)C4C.CO2.N36.O45 |
COC(=O)c1sc(-c2ccc(OC)cc2)cc1N | 1766761 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=Ring1][=N][N] | c15sc6cc1N.c16ccc4cc1.C35=O.CO3.O4C |
Cc1noc(C2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)n1 | 749313 | [C][C][=N][O][C][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | C17C2CC3CC(C2)CC1C3.C18CCN6CC1.Cc1noc8n1.C67=O |
COCCN(Cc1cnc2cc(C)ccn12)CC(F)F | 1438965 | [C][O][C][C][N][Branch2][Ring1][C][C][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][C][Branch1][C][F][F] | c17cnc2cc(C)ccn12.C6C(F)F.C3C4.N456.CO3.C57 |
OCCc1nnc(-c2ccc3c(c2)ncn3C2CC2)o1 | 1117146 | [O][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][Ring1][P] | c16ccc2c(c1)ncn25.c14nnc6o1.OCC4.C15CC1 |
CCn1nc(C)c(Cl)c1C(=O)NCCc1ccco1 | 542538 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | n15nc(C)c(Cl)c14.c16ccco1.C24=O.C3C6.CC5.N23 |
CC(=O)Oc1ccccc1C(=O)Nc1nnc(CC(C)C)s1 | 1772984 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | c14ccccc16.c15nnc7s1.C7C(C)C.CC2=O.C36=O.O24.N35 |
COc1ccccc1-c1nnn(-c2ccccc2C)c1N | 1086720 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Ring1][N][N] | c13ccccc15.c15nnn4c1N.c14ccccc1C.CO3 |
CCn1cc(Cl)c(C(=O)N2CCNC(c3ccccc3)C2)n1 | 1572754 | [C][C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring2] | n16cc(Cl)c5n1.N14CCNC7C1.c17ccccc1.C45=O.CC6 |
CC(C)Oc1ccc(CNC(=O)CC(F)(F)F)cc1F | 954733 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][F] | c14ccc6cc1F.C2(=O)CC(F)(F)F.CC3C.O34.C56.N25 |
CNC(=O)C1CN(C(=O)NCCc2ccccc2)CC12CCCC2 | 1706490 | [C][N][C][=Branch1][C][=O][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][C][C][C][C][Ring1][Branch1] | C17CN4CC12CCCC2.c18ccccc1.C37=O.C45=O.C6C8.CN3.N56 |
Cc1nc(C)c(C(C)NC(=O)c2cccc(N3CCNC3=O)c2)s1 | 1271065 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][S][Ring2][Ring1][#Branch1] | Cc1nc(C)c7s1.c16cccc8c1.N18CCNC1=O.C57C.C46=O.N45 |
Cc1cc(Br)ccc1OCC(=O)NC(C)(C)C | 19896 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc(Br)ccc14.C3C2=O.C5(C)(C)C.O34.N25 |
CC1(C)CCCN1C(=O)c1nc(N)ccc1Cl | 850460 | [C][C][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Cl] | c13nc(N)ccc1Cl.CC1(C)CCCN12.C23=O |
Cc1nc2nc(CNC(=O)OC(C)(C)C)[nH]c2cc1Cl | 970813 | [C][C][=N][C][N][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=Ring1][=C][C][=C][Ring2][Ring1][C][Cl] | Cc1nc2nc7[nH]c2cc1Cl.C5(C)(C)C.C34=O.C67.N46.O35 |
NS(=O)(=O)c1ccc(-c2csc(CN3CCOCC3)n2)cc1 | 1894169 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | NS(=O)(=O)c1ccc6cc1.c16csc5n1.N14CCOCC1.C45 |
CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NC(C)(C)C | 261567 | [C][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Ring2][=N][Ring1][#Branch1][S][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c15cc(=O)n2c(n1)SCC2CC3=O.C4(C)(C)C.CC5C.N34 |
O=C(CNC(=O)c1cc2ccccc2s1)NCc1ccco1 | 1782085 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | c17cc2ccccc2s1.c18ccco1.O=C3C5.C47=O.N45.N36.C68 |
CC(C)C(=O)N1CCC2(CC1)CN(Cc1cccnc1)C2=O | 1512909 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][=O] | N13CCC2(CC1)CN4C2=O.c15cccnc1.CC(C)C3=O.C45 |
COCc1ccc(CNC(=O)c2cc(C)no2)cc1 | 531104 | [C][O][C][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc8cc1.c16cc(C)no1.C36=O.CO4.C47.C58.N35 |
Cc1cc(C(=O)NC(c2ccccc2)c2nccn2C)sc1C | 409024 | [C][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][S][C][=Ring2][Ring1][Branch1][C] | Cc1cc5sc1C.c17ccccc1.c16nccn1C.C35=O.C467.N34 |
Cc1ccc(CNC(=O)CSc2nc(C)c(C)c(=O)[nH]2)cc1 | 108224 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c17nc(C)c(C)c(=O)[nH]1.Cc1ccc6cc1.C3(=O)C5.C46.N34.S57 |
COCCNC(=O)NCc1ccnc(OC2CCC(C)CC2)c1 | 1061428 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][=N][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][=C] | c1%10ccnc6c1.C17CCC(C)CC1.C5C8.C34=O.CO5.N38.N49.C9%10.O67 |
CCN1CCN(C(=O)C(C)NS(=O)(=O)c2cnn(C)c2)CC1 | 1292144 | [C][C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1cnn(C)c1.N14CCN3CC1.C3(=O)C5C.CC4.N56 |
CCOc1ccc(N2CC(CNC(=O)COC)CC2=O)cc1 | 183403 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][Branch1][#Branch2][C][N][C][=Branch1][C][=O][C][O][C][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.N19CC8CC1=O.C3(=O)C5.CC4.O46.C78.N37.O5C |
COc1cccc(CS(=O)(=O)c2nccn2C)c1 | 639640 | [C][O][C][=C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][S] | C4S(=O)(=O)c1nccn1C.c13cccc4c1.CO3 |
Cc1ccc(OCCNC(=O)C2CCOCC2)cc1 | 827463 | [C][C][=C][C][=C][Branch1][P][O][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.C17CCOCC1.C4C6.C37=O.O45.N36 |
COCc1ccc(CNC(=O)CN2C(C)COCC2C)cc1 | 1153800 | [C][O][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][C][O][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | N16C(C)COCC1C.c17ccc8cc1.C3(=O)C6.CO4.C47.C58.N35 |
Cc1cc(NC(=O)C(C)Sc2nc3ccccc3nc2C)on1 | 1805599 | [C][C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][O][N][=Ring2][Ring1][=Branch1] | c17nc2ccccc2nc1C.Cc1cc6on1.C4(=O)C5C.N46.S57 |
O=S(=O)(Nn1cnnc1)c1ccc(Cl)cc1 | 18979 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][N][C][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S(=O)(Nn1cnnc1)c1ccc(Cl)cc1 |
C=CCNC(=O)c1cccc(Oc2ccccc2)c1 | 1593609 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N] | c17cccc4c1.c15ccccc1.C=CC6.C37=O.N36.O45 |
CCN(C)C(=O)Nc1cc(F)ccc1Br | 1746895 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br] | c15cc(F)ccc1Br.N24C.C23=O.CC4.N35 |
CCC1CCCN(C(=O)c2ccc(OC(C)C)nc2)C1 | 1218422 | [C][C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][N][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | C17CCCN3C1.c16ccc5nc1.C36=O.C4(C)C.CC7.O45 |
COc1ccccc1CNc1c2c(nc3nc(C)nn13)CCC2 | 615512 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=Branch1][=C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][#Branch2][Ring1][=Branch1][C][C][C][Ring1][N] | c16c2c(nc3nc(C)nn13)CCC2.c14ccccc17.CO4.C57.N56 |
Cc1ccsc1CNc1cccc2cccnc12 | 1619914 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.Cc1ccsc15.C35.N34 |
CCOc1ccc(NC(=O)NCC(C)(O)c2ccc(C)o2)c(C)c1 | 1212872 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | c16ccc8c(C)c1.c19ccc(C)o1.C7C9(C)O.C34=O.CC5.O56.N38.N47 |
O=C1CCC(C(=O)Nc2ccc3c(c2)OCCO3)N1 | 962073 | [O][=C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][Ring2][Ring1][C] | c15ccc2c(c1)OCCO2.O=C1CCC6N1.C46=O.N45 |
O=C1CC(C(=O)N2CCN(CCO)CC2)CN1Cc1ccccc1 | 1527000 | [O][=C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CC5CN16.N13CCN4CC1.c17ccccc1.C35=O.C4CO.C67 |
Cc1ccccc1C(C)NC(=O)c1cc2cnn(C(C)C)c2nc1C | 1788025 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C] | c15cc2cnn6c2nc1C.Cc1ccccc17.C47C.C35=O.C6(C)C.N34 |
CCN(CC)S(=O)(=O)NCCc1cc(Cl)cc(Cl)c1 | 677793 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.N23S(=O)(=O)N4.C4C5.CC2.C3C |
Cc1ccc(S(=O)(=O)Nc2cnn(CC3CCCO3)c2)cc1C | 535560 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc(S4(=O)=O)cc1C.c15cnn6c1.C17CCCO1.N45.C67 |
Cc1ccc(F)c(C(=O)N2CCOC(C)(C)C2)c1 | 735335 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][P] | Cc1ccc(F)c4c1.N13CCOC(C)(C)C1.C34=O |
COc1ccc(C2CC(O)=Nc3nc(C)[nH]c(=O)c32)cc1 | 184976 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][Branch1][C][O][=N][C][N][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][C][=Ring1][Branch2][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c14ccc(C2CC(O)=Nc3nc(C)[nH]c(=O)c32)cc1.CO4 |
CNC(=O)c1c(C)nc(N)nc1-c1ccc(OCCOC)cc1 | 898876 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring1][O] | c16c7nc(N)nc1C.c17ccc5cc1.C26=O.C3C4.CN2.O35.O4C |
CCN(CCO)C(=O)Nc1cc(Cl)ccc1N1CCCCC1 | 1103888 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16cc(Cl)ccc17.N17CCCCC1.N245.C5CO.C23=O.CC4.N36 |
Cc1ccccc1NC(=O)c1ccc2c(c1)NC(=O)C1CCCN21 | 187819 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][O][Ring1][Branch1] | c15ccc2c(c1)NC(=O)C1CCCN21.Cc1ccccc14.C35=O.N34 |
Nc1cc(F)ccc1S(=O)(=O)NCC(O)C1CC1 | 971868 | [N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1] | Nc1cc(F)ccc1S3(=O)=O.C2C4O.C14CC1.N23 |
Cc1cnn(-c2ccc(C(=O)Nc3nccn(C)c3=O)cc2)c1 | 1285613 | [C][C][C][=N][N][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][P][C][=Ring2][Ring1][=Branch1] | c15nccn(C)c1=O.c17ccc6cc1.Cc1cnn7c1.C46=O.N45 |
CC(=O)N1CCCN(C(=O)c2cnc3onc(C)c3c2)CC1 | 580466 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][O][N][=C][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c16cnc2onc(C)c2c1.N14CCCN5CC1.CC4=O.C56=O |
CC(C)CC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 | 351975 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][S][Ring1][#C] | c16ccc2c(c1)OCCO2.CC(C)CC4=O.c15nc6cs1.N45 |
CCn1cnnc1C1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 | 1867105 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][C][Ring1][#C] | C16CCN3CC1.c14ccc(=O)[nH]c1.n15cnnc16.C34=O.CC5 |
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