SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(C1CCOCC1)N1CCc2ncnc(C3CC3)c2CC1 | 1518389 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][=N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2][C][C][Ring1][=C] | N14CCc2ncnc6c2CC1.C15CCOCC1.O=C45.C16CC1 |
CCOc1cccc(C(C#N)N(C)C(=O)c2cccc(F)c2)c1 | 714862 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c17cccc(F)c1.C68C#N.N36C.C37=O.CC4.O45 |
CCOC(=O)C1CCCN(S(=O)(=O)N2CC(O)C2)C1 | 849313 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][Ring1][=C] | C15CCCN(S(=O)(=O)N2CC(O)C2)C1.C35=O.CC4.O34 |
Cn1cccc1C(=O)CSc1n[nH]c(=O)n1C1CC1 | 1804921 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c15n[nH]c(=O)n14.Cn1cccc13.C3(=O)C2.C14CC1.S25 |
CCc1noc(CC)c1CNC(=O)c1cc(F)c(F)cc1Cl | 1302684 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl] | c14cc(F)c(F)cc1Cl.c15noc6c17.C24=O.CC5.C6C.C37.N23 |
COCc1nn2c(C#N)c(-c3cccs3)nc2s1 | 844072 | [C][O][C][C][=N][N][C][Branch1][Ring1][C][#N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][Ring1][N][S][Ring1][#C] | c15nn2c(C#N)c6nc2s1.c16cccs1.CO4.C45 |
COc1cccc(F)c1-c1ccc(-c2nc(C)no2)cn1 | 914199 | [C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][=N][Ring1][N] | c13cccc(F)c14.c14ccc5cn1.c15nc(C)no1.CO3 |
CS(=O)(=O)c1ccc(C(=O)NCc2cccc(C(N)=O)c2)cc1 | 381859 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc5cc1.c17cccc6c1.C35=O.C6(N)=O.N34.C47 |
COc1ccc(-c2csc(-n3nc(C)cc3N)n2)cc1OC | 388302 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][S][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc7cc15.n16nc(C)cc1N.c17csc6n1.CO4.O5C |
CCOc1ccc(N2CC(C(=O)NCC3CC3)CC2=O)cc1 | 1635267 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | c16ccc%10cc1.N1%10CC8CC1=O.C48=O.C19CC1.CC5.O56.N47.C79 |
COC(=O)c1cccc(C(=O)N(C)CC(=O)N(C)C)c1 | 1719027 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][S] | c16cccc7c1.C5C4=O.C26=O.C37=O.N35C.N4(C)C.CO2 |
Cc1noc(C)c1S(=O)(=O)Oc1ccc(N2CCCC2=O)cc1 | 1791568 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | Cc1noc(C)c1S(=O)(=O)O3.c13ccc4cc1.N14CCCC1=O |
Cc1nc2ccccc2n1CCNC(=O)c1cccnc1 | 435923 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2ccccc2n16.c15cccnc1.C6C4.C35=O.N34 |
CCc1cc(=O)[nH]c2cc(NC(=O)c3ccncc3)ccc12 | 694823 | [C][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | c17cc(=O)[nH]c2cc5ccc12.c16ccncc1.C46=O.CC7.N45 |
O=C(CN1CCCCCC1=O)NCc1ccc(-n2cncn2)nc1 | 1653615 | [O][=C][Branch1][N][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | N15CCCCCC1=O.c16ccc7nc1.n17cncn1.O=C3C5.N34.C46 |
COC(=O)C1CCCCN1C(=O)c1c[nH]nc1-c1ccccc1 | 918385 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCCN13.c15c[nH]nc16.c16ccccc1.C24=O.C35=O.CO2 |
CCC1COCCN1C(=O)c1coc2ccccc12 | 1151640 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c14coc2ccccc12.C15COCCN13.C34=O.CC5 |
Cc1cccc(C)c1NC(=O)CNC(=O)Nc1cc(F)ccc1F | 1188834 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | Cc1cccc(C)c16.c17cc(F)ccc1F.C2(=O)C5.C34=O.N26.N35.N47 |
O=C(CCc1cnn(-c2ccccc2)c1)OCC(F)(F)F | 963419 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][O][C][C][Branch1][C][F][Branch1][C][F][F] | c15cnn6c1.c16ccccc1.O=C3CC5.C4C(F)(F)F.O34 |
O=C(N1CCC(O)C1)C1(c2ccc(Br)cc2)CC1 | 833169 | [O][=C][Branch1][O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | c15ccc(Br)cc1.N13CCC(O)C1.C145CC1.O=C34 |
N#Cc1cc2c(nc1SCN1CCCCC1=O)CCCC2 | 1542485 | [N][#C][C][=C][C][=C][Branch1][S][N][=C][Ring1][=Branch1][S][C][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][P] | N#Cc1cc2c(nc14)CCCC2.N13CCCCC1=O.S4C3 |
CC(C)C(=O)Nc1ccc(NC(=O)C(C)C)c(Cl)c1 | 1588084 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][Cl][=C][Ring1][=N] | c14ccc5c(Cl)c1.CC(C)C2=O.C3(=O)C(C)C.N24.N35 |
CCOc1ncccc1C(=O)Nc1ccc(OC)nc1 | 164668 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2] | c14ncccc17.c16ccc5nc1.C27=O.CC3.O34.N26.O5C |
CCN(CCn1cccn1)C(=O)C1COc2ccccc2C1 | 1473096 | [C][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C16COc2ccccc2C1.n17cccn1.N345.C5C7.C36=O.CC4 |
COc1ccc(-c2n[nH]c(=O)[nH]2)cc1Br | 1247957 | [C][O][C][=C][C][=C][Branch1][O][C][=N][NH1][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring1][N][Br] | c13ccc4cc1Br.c14n[nH]c(=O)[nH]1.CO3 |
Cc1ccc(C(N)=O)c(OCC(=O)N(C)Cc2ccco2)c1 | 1716525 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1ccc7c5c1.c18ccco1.C4C3=O.C7(N)=O.N36C.O45.C68 |
Cc1ncnc(NCc2cccnc2Oc2ccc(F)c(F)c2)c1C | 1686474 | [C][C][=N][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1][C] | Cc1ncnc6c1C.c14ccc(F)c(F)c1.c17cccnc13.N56.C57.O34 |
CCc1nnc2n1CCN(C(=O)c1cnn(-c3cccc(C)c3)n1)C2 | 941066 | [C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=Ring1][N][C][Ring2][Ring1][Ring2] | c16nnc2n1CCN4C2.c17cccc(C)c1.c15cnn7n1.C45=O.CC6 |
Cc1cc(C)c(CNC(=O)CN2CCCC2=O)c(=O)[nH]1 | 150759 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | Cc1cc(C)c6c(=O)[nH]1.N15CCCC1=O.C3(=O)C5.C46.N34 |
Cc1c(C(=O)N2CCNC(=O)C2)sc2nc[nH]c(=O)c12 | 792640 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][S][C][N][=C][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][#Branch1] | Cc1c4sc2nc[nH]c(=O)c12.N13CCNC(=O)C1.C34=O |
CCS(=O)(=O)c1ccccc1C(=O)Nc1ncccc1C | 1047156 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C] | CCS(=O)(=O)c1ccccc14.c13ncccc1C.C24=O.N23 |
COc1ccc(-c2cnn(C)c(=O)c2CO)cc1OC | 1143124 | [C][O][C][=C][C][=C][Branch1][P][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][O][C][=C][Ring1][S][O][C] | c16cnn(C)c(=O)c15.c13ccc6cc14.CO3.C5O.O4C |
CCC(C)(CNC(=O)C1(c2cccc(F)c2)CCC1)C(C)O | 1366934 | [C][C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Branch1][C][C][O] | CCC(C)(C4)C(C)O.c16cccc(F)c1.C156CCC1.C35=O.N34 |
CCc1ccsc1C(=O)C(C#N)c1nc(C)cs1 | 670142 | [C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] | c14ccsc12.C2(=O)C3C#N.c13nc(C)cs1.CC4 |
CCc1nc2n(n1)CCCC2NC(=O)NCCc1ccc(C)cc1 | 1298115 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c16nc2n(n1)CCCC2N3.c17ccc(C)cc1.C34=O.C5C7.CC6.N45 |
COc1c(NC(=O)N(C)CCOc2ccc(F)cc2)c(C)nn1C | 1468584 | [C][O][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] | c16c9c(C)nn1C.c17ccc(F)cc1.C34=O.N48C.C8C5.CO6.N39.O57 |
CCOc1c(Cl)cc(CNS(=O)(=O)N(C)C)cc1OC | 656339 | [C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][O][C] | c13c4cc6cc1Cl.N5S(=O)(=O)N(C)C.CC2.O23.C56.O4C |
N#Cc1ccc(CSc2ccccc2C(=O)NCCO)cc1 | 1576836 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring2][Ring1][Ring2] | N#Cc1ccc7cc1.c18ccccc16.C36=O.C4CO.C57.S58.N34 |
Nc1c(NCCN2CCOCC2)ncnc1NC1CCCCC1 | 1644210 | [N][C][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][#C][N][C][C][C][C][C][C][Ring1][=Branch1] | Nc1c5ncnc16.N14CCOCC1.C17CCCCC1.C3C4.N35.N67 |
C=CCNC(=O)Cn1nnc(-c2cc3ccccc3o2)n1 | 934242 | [C][=C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][=C] | c17cc2ccccc2o1.n16nnc7n1.C4(=O)C6.C=CC5.N45 |
C=CCN(Cc1cccs1)C(=O)CCc1nc2ccccc2[nH]1 | 598281 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c17nc2ccccc2[nH]1.c16cccs1.C3(=O)CC7.C=CC4.N345.C56 |
Cc1cc(C2CCCN(C(=O)CC3CCCO3)C2)n[nH]1 | 1106019 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][C][Ring1][=C][=N][NH1][Ring2][Ring1][Ring1] | C16CCCN4C1.Cc1cc6n[nH]1.C15CCCO1.C4(=O)C5 |
O=C(CN1C(=O)OCC1c1ccccc1)N1CCCCC1 | 1924344 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | N13C(=O)OCC14.c14ccccc1.N12CCCCC1.O=C2C3 |
CC(=O)N1CCC(NC(=O)NCCNc2cnccn2)CC1 | 603112 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N13CCC9CC1.c18cnccn1.CC3=O.C45=O.C6C7.N49.N56.N78 |
O=C(Cc1cccc(Cl)c1)N1Cc2nn3nccnc3c2C1 | 1175716 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][=N][N][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][Ring1][N] | N14Cc2nn3nccnc3c2C1.c15cccc(Cl)c1.O=C4C5 |
Cc1nc(-c2ccc(C(=O)Nc3cc(F)ccc3F)cc2)no1 | 445171 | [C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c15cc(F)ccc1F.c17ccc6cc1.Cc1nc7no1.C46=O.N45 |
c1ccc(OCCCN2CCOCC2C2CC2)cc1 | 1374165 | [C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | N15CCOCC16.c1ccc4cc1.C3CC5.C16CC1.O34 |
Cc1cc(NC(=O)Cc2ccc3ccccc3c2)ccc1-n1cnnn1 | 609375 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][N][C][=N][N][=N][Ring1][Branch1] | c16ccc2ccccc2c1.Cc1cc5ccc17.n17cnnn1.C4(=O)C6.N45 |
c1cnc2[nH]c(-c3ccncc3)c(CN3CCOCC3)c2c1 | 303725 | [C][=C][N][=C][NH1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c1cnc2[nH]c6c5c2c1.c16ccncc1.N14CCOCC1.C45 |
Cc1ccc(C(=O)OCc2cc(-c3ccco3)on2)s1 | 162795 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][S][Ring2][Ring1][Ring1] | Cc1ccc6s1.c17cc8on1.c18ccco1.C46=O.O45.C57 |
O=C(COC(=O)C1CCCCC1)Nc1ccc2c(c1)OCO2 | 129227 | [O][=C][Branch1][#C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.C17CCCCC1.O=C4C5.C37=O.O35.N46 |
COc1ccc(C(=O)NC(C)C(=O)N2CCc3ccccc32)nn1 | 1181717 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=N][Ring2][Ring1][=Branch1] | N15CCc2ccccc21.c16ccc8nn1.C7(C)C5=O.C48=O.CO6.N47 |
O=C(C1CCOC1)N1CCC(c2nc3cc(Cl)ccc3o2)CC1 | 1857138 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][C][Branch1][P][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][C][Ring1][S] | c16nc2cc(Cl)ccc2o1.N14CCC6CC1.C15CCOC1.O=C45 |
C=CCn1cnnc1SC(C)C(=O)Nc1cc(C)ccc1OC | 1602186 | [C][=C][C][N][C][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(C)ccc13.n16cnnc17.C4(C)C2=O.C=CC6.S47.N25.O3C |
Cc1cc(S(=O)(=O)Nc2ccc(C(=O)N(C)C)cc2)c(C)s1 | 385413 | [C][C][=C][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][O][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc(S4(=O)=O)c(C)s1.c15ccc6cc1.C36=O.N3(C)C.N45 |
CN1CCN(C(=O)C2CCCN(C(N)=O)C2)C(c2ccccc2)C1 | 738034 | [C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CN1CCN3C6C1.C15CCCN4C1.c16ccccc1.C35=O.C4(N)=O |
COc1ccc(CCN2CCc3nc4ccncc4cc3C2)cc1 | 1626315 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][C][C][=N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | N16CCc2nc3ccncc3cc2C1.c15ccc7cc1.C7C6.CO5 |
Cc1ccc2ncc(CN3CCN(C(C)C(N)=O)CC3)n2c1 | 1443521 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][O][N][Ring1][P][C][=Ring2][Ring1][Branch1] | Cc1ccc2ncc6n2c1.N14CCN5CC1.C5(C)C(N)=O.C46 |
Cc1cc(C(=O)CN(C)c2ccccc2)c(C)n1-c1nccs1 | 1198543 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring1][P][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc5c(C)n16.c14ccccc1.c16nccs1.C5(=O)C3.N34C |
CCC1COCCN1C(=O)c1[nH]ncc1Br | 1885040 | [C][C][C][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][Br] | C14COCCN12.c13[nH]ncc1Br.C23=O.CC4 |
Cc1nc2ccc(NC(=O)NCC3Cc4ccccc4O3)cc2o1 | 1716395 | [C][C][=N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2][O][Ring2][Ring1][#Branch1] | Cc1nc2ccc8cc2o1.C19Cc2ccccc2O1.C56=O.N58.N67.C79 |
CCC(C)C(=O)Cn1c(-c2ccc(OC)c(OC)c2)noc1=O | 1909311 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][O][C][Ring1][#C][=O] | c16ccc3c4c1.CCC(C)C(=O)C5.n15c6noc1=O.O3C.O4C |
Cc1ccc(CN(Cc2ccco2)C(=O)NC2CC2)s1 | 677896 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][S][Ring2][Ring1][Ring1] | Cc1ccc8s1.c19ccco1.N356.C34=O.C17CC1.C58.C69.N47 |
NC(C(=O)NCC(O)CO)c1ccc(O)cc1F | 1262855 | [N][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][F] | c14ccc(O)cc1F.NC4C2=O.C3C(O)CO.N23 |
CC(C)COC(=O)N1CCN(c2cc(C(=O)N(C)C)ccn2)CC1 | 1719805 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=N][Ring1][O][C][C][Ring1][P] | N14CCN7CC1.c17cc8ccn1.CC(C)C6.C34=O.C58=O.N5(C)C.O36 |
CCNC(=O)N1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1 | 923372 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] | c19c[nH]c2ccc7cc12.N15CCN6CC1.C6(=O)C9.C45=O.CC8.N48.O7C |
CCC(=O)Nc1cc(NC(=O)c2ccncc2)ccc1C | 1637648 | [C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][C] | c15cc6ccc1C.c17ccncc1.CCC3=O.C47=O.N35.N46 |
COc1ccc(CC2CCN(C(=O)c3ccco3)CC2)cc1 | 355438 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.C17CCN4CC1.c16ccco1.C46=O.CO5.C78 |
CCc1noc(-c2ccc(CCNC(=O)N3CCC3)cc2)n1 | 954500 | [C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][Ring1][#C][=N][Ring2][Ring1][Ring2] | c19ccc8cc1.c17noc9n1.N15CCC1.C8C6.C45=O.CC7.N46 |
CC(C(=O)Nc1ncccn1)N1CCc2cc(F)ccc2C1 | 1415475 | [C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.c15ncccn1.CC4C3=O.N35 |
CC(Oc1ccc2c(c1)OCO2)C(=O)Nc1cccc(N)c1 | 327533 | [C][C][Branch1][P][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15ccc2c(c1)OCO2.c16cccc(N)c1.CC4C3=O.O45.N36 |
COCCC1CN(Cc2cccc(SC)c2)CCO1 | 1564290 | [C][O][C][C][C][C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][C][C][O][Ring1][#C] | C15CN4CCO1.c16cccc7c1.C3C5.CO3.C46.S7C |
COc1cccc(-c2nnc(NC(=O)COc3ccccc3)o2)c1 | 89131 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c16cccc9c1.c19nnc8o1.c17ccccc1.C4(=O)C5.CO6.N48.O57 |
COc1cccc(C(=O)NCc2nc(C)c(C)s2)c1F | 1319753 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring1][P][F] | c14cccc6c1F.c17nc(C)c(C)s1.C36=O.CO4.N35.C57 |
COc1c(C(=O)NCCCn2cnc3ccccc32)c(C)nn1C | 1216139 | [C][O][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][=N][N][Ring2][Ring1][Branch1][C] | n18cnc2ccccc21.c15c7c(C)nn1C.C6CC8.C47=O.CO5.N46 |
COCCNC(=O)C(C)Sc1nc2cc(Cl)ccc2o1 | 1861805 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c17nc2cc(Cl)ccc2o1.C3(=O)C6C.C4C5.CO4.N35.S67 |
CCOC(=O)C(NC(=O)c1cnc2ccc(C)cn12)C(C)CC | 1394285 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Branch1][C][C][C][C] | c17cnc2ccc(C)cn12.C3(=O)C6C(C)CC.C47=O.CC5.O35.N46 |
CCCC1CN(C(=O)C2CCCN(C(=O)NCC(C)C)C2)CCO1 | 1331224 | [C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N][C][C][O][Ring2][Ring1][Branch1] | C18CN3CCO1.C17CCCN4C1.C6C(C)C.CCC8.C37=O.C45=O.N56 |
COc1cccc(SCC(=O)N(C)Cc2cccs2)c1 | 806712 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][C] | c14cccc8c1.c17cccs1.C6C3=O.N35C.CO4.S68.C57 |
OC(Cn1nc2ccccc2n1)Cn1nc2ccccc2n1 | 117154 | [O][C][Branch1][#C][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][N][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] | n13nc2ccccc2n1.n14nc2ccccc2n1.OC(C3)C4 |
CCOC(C)C(=O)Nc1cc(F)ccc1C(C)=O | 1546714 | [C][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O] | c15cc(F)ccc16.C4(C)C2=O.C6(C)=O.CC3.O34.N25 |
Cc1nnc(-c2cc(S(=O)(=O)NCc3ccccc3)c[nH]2)o1 | 1084360 | [C][C][=N][N][=C][Branch2][Ring1][N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][S][O][Ring2][Ring1][Branch1] | c17cc(S5(=O)=O)c[nH]1.Cc1nnc7o1.c16ccccc1.N45.C46 |
COc1ccc2nnc(C(=O)Nc3cnn(C)c3)nc2c1 | 1653034 | [C][O][C][=C][C][=C][N][=N][C][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2nnc7nc2c1.c16cnn(C)c1.C47=O.CO5.N46 |
CCc1noc(CC)c1CC(=O)Nc1ccc(N(C)C(=O)OC)cc1 | 1297039 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][N][Branch1][C][C][C][=Branch1][C][=O][O][C][C][=C][Ring1][N] | c17noc8c19.c15ccc6cc1.C9C3=O.N46C.C24=O.CC7.C8C.N35.O2C |
Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n(-c2ccccc2)n1C | 16158 | [C][C][=C][Branch2][Ring1][Ring1][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Branch2][C] | Cc1c(N=c2c(=O)c3ccccc3c2=O)c(=O)n4n1C.c14ccccc1 |
Cc1occc1CN(C)C(=O)CCNS(C)(=O)=O | 674451 | [C][C][O][C][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1occc16.C2(=O)CC4.S5(C)(=O)=O.N23C.C36.N45 |
Cc1cccc2nnc(-c3c[nH]nc3C3CCCCC3)n12 | 430575 | [C][C][=C][C][=C][C][=N][N][=C][Branch1][S][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1cccc2nnc5n12.c15c[nH]nc14.C14CCCCC1 |
Cc1ncc(CNC(=O)CCc2ccccc2F)s1 | 1571627 | [C][C][=N][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][C] | c16ccccc1F.Cc1ncc5s1.C3(=O)CC6.C45.N34 |
Cc1cc(C(C)NC(=O)Cc2cccc(F)c2F)c(C)o1 | 1297266 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Branch1][C][C][O][Ring2][Ring1][Ring2] | c16cccc(F)c1F.Cc1cc5c(C)o1.C3(=O)C6.C45C.N34 |
COc1cccc(OS(=O)(=O)c2ccc(F)c(C#N)c2)c1 | 1194813 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | O4S(=O)(=O)c1ccc(F)c(C#N)c1.c13cccc4c1.CO3 |
CCC1CCCCN1C(=O)c1cc(C)nc2c1cnn2C(C)C | 598812 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | c14cc(C)nc2c1cnn25.C16CCCCN13.C34=O.C5(C)C.CC6 |
O=C(C1CC1(Cl)Cl)N(Cc1ccccc1)C1CC1 | 1544390 | [O][=C][Branch1][#Branch2][C][C][C][Ring1][Ring1][Branch1][C][Cl][Cl][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c16ccccc1.C15CC1(Cl)Cl.O=C25.N234.C14CC1.C36 |
CC(=O)NCC(=O)Nc1ccc(-c2nc[nH]n2)cc1 | 1456599 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O] | c16ccc7cc1.c17nc[nH]n1.C5C4=O.CC3=O.N35.N46 |
CCC(CO)NS(=O)(=O)c1cc(C)ccc1F | 465933 | [C][C][C][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cc(C)ccc1F.CCC2CO.N23 |
CCOC(=O)C1CCCN(C(=O)C(C)Oc2cccc(C)c2)C1 | 1818498 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | C18CCCN4C1.c17cccc(C)c1.C4(=O)C6C.C38=O.CC5.O35.O67 |
CCn1c(CNc2ccc(F)cc2)nc2ccccc21 | 502536 | [C][C][N][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C] | n15c6nc2ccccc21.c14ccc(F)cc1.CC5.C36.N34 |
COc1cccc(C(=O)NC(C)c2nc3ccccc3[nH]2)c1 | 354804 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | c18nc2ccccc2[nH]1.c15cccc7c1.C47=O.C68C.CO5.N46 |
Cc1ccsc1-c1nnc(CC(=O)NCCc2ccccc2)o1 | 1855628 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=N][N][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][P] | Cc1ccsc17.c17nnc5o1.c16ccccc1.C5C3=O.C4C6.N34 |
CCCC(NS(=O)(=O)CC(C)C)c1nnc2ccccn12 | 1315101 | [C][C][C][C][Branch1][#C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c15nnc2ccccn12.S4(=O)(=O)CC(C)C.CCCC35.N34 |
Cc1nc2n(c1C)CCN(CC(O)COCc1cccs1)C2 | 1554437 | [C][C][N][=C][N][Branch1][Branch1][C][=Ring1][Branch1][C][C][C][N][Branch1][S][C][C][Branch1][C][O][C][O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][Ring1] | Cc1nc2n(c1C)CCN5C2.C5C(O)C3.c16cccs1.O34.C46 |
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