SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=c1nc2n(Cc3ccco3)c3nc4ccccc4cc3cc-2c(=O)[nH]1 | 548081 | [O][=C][N][=C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch2] | O=c1nc2n5c3nc4ccccc4cc3cc-2c(=O)[nH]1.c16ccco1.C56 |
CC(C)NC(=O)c1[nH]cnc1C(=O)NCC1CC1 | 446137 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1] | c16[nH]cnc17.CC4C.C26=O.C37=O.C18CC1.N24.N35.C58 |
COc1ccc(-c2noc(CCn3cncn3)n2)cc1OC | 1199061 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][C][N][C][=N][C][=N][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | c14ccc8cc15.c18noc7n1.n16cncn1.C7C6.CO4.O5C |
CC(C)C(=O)NC1CCCN(C(=O)c2ccc(N(C)C)cc2)C1 | 809664 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][P] | C16CCCN4C1.c17ccc5cc1.CC(C)C3=O.C47=O.N5(C)C.N36 |
O=C(CO)NC1CC(=O)N(Cc2ccccc2C(F)(F)F)C1 | 1008695 | [O][=C][Branch1][Ring1][C][O][N][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][P] | C14CC(=O)N5C1.c16ccccc17.O=C3CO.C7(F)(F)F.N34.C56 |
Cc1cccc(OCCN2CCN(C(=O)CO)CC2)c1 | 1328692 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][O][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | Cc1cccc5c1.N16CCN3CC1.C3(=O)CO.C4C6.O45 |
O=C(CCCO)C(c1ccccc1)n1nnc2ccccc21 | 116614 | [O][=C][Branch1][Branch1][C][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n13nnc2ccccc21.O=C(CCCO)C34.c14ccccc1 |
Cc1cnn(CCC(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c1 | 1038755 | [C][C][C][=N][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C][C][=Ring2][Ring1][Branch2] | c17nc2ccccc2[nH]1.N15CCCC7C1.Cc1cnn6c1.C6CC5=O |
O=C(NCc1cccc(F)c1)c1sccc1Br | 642541 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][S][C][=C][C][=Ring1][Branch1][Br] | c15cccc(F)c1.c14sccc1Br.O=C24.N23.C35 |
CN(C(=O)C1CCCN(S(C)(=O)=O)C1)c1ccccc1 | 259081 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCN3C1.c14ccccc1.S3(C)(=O)=O.CN24.C25=O |
Cc1cc(S(=O)(=O)NCCN2CCOCC2)c(C)c(C)c1C | 327041 | [C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][C] | Cc1cc(S5(=O)=O)c(C)c(C)c1C.N14CCOCC1.C3C4.N35 |
COc1ccccc1C(=O)NCC#Cc1ccc(C(C)=O)cc1 | 1753795 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | C4C#Cc1ccc6cc1.c13ccccc15.C25=O.C6(C)=O.CO3.N24 |
COc1ccccc1COCC(O)Cn1cnc2c(cnn2C)c1=O | 576190 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n16cnc2c(cnn2C)c1=O.c15ccccc17.C4C(O)C6.CO5.C37.O34 |
CCOC(=O)c1sc2nc(-c3ccccc3)cn2c1C | 1587397 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][O][C][=Ring1][=C][C] | c16sc2nc7cn2c1C.c17ccccc1.C46=O.CC5.O45 |
N#Cc1ccc(N2CCCC(CS(N)(=O)=O)C2)cc1Cl | 1704127 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][#Branch2][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][O][C][=C][Ring1][P][Cl] | N#Cc1ccc3cc1Cl.N13CCCC4C1.C4S(N)(=O)=O |
O=C(Nc1cccc(F)c1)C1(c2cc(-c3ccco3)on2)CC1 | 776121 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][P][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][Ring1][=N] | c15cccc(F)c1.c18cc7on1.c17ccco1.C168CC1.O=C46.N45 |
CC(C)(C)CC(=O)NC1COC(CNC(=O)c2ccncc2)C1O | 1150849 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#C][O] | CC(C)(C)CC3=O.C16COC8C1O.c17ccncc1.C47=O.N36.C58.N45 |
Cc1cccnc1CNC(=O)N1CCc2cc(F)ccc2C1 | 1427483 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N14CCc2cc(F)ccc2C1.Cc1cccnc16.C34=O.C56.N35 |
COC(=O)c1ccc(C(=O)N2CCc3ncncc3C2)cc1 | 1751710 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N15CCc2ncncc2C1.c16ccc7cc1.C46=O.C57=O.CO4 |
O=C1CCC(COC(=O)c2cccc(NC(=O)C3CCCCC3)c2)N1 | 1560443 | [O][=C][C][C][C][Branch2][Ring1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][N][Ring2][Ring1][Branch2] | c19cccc7c1.O=C1CCC%10N1.C18CCCCC1.C49=O.C58=O.C6%10.O46.N57 |
O=C(c1ccc(Cn2cncn2)cc1)N1CCCCC1 | 460993 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc6cc1.N13CCCCC1.n15cncn1.O=C34.C56 |
Cc1ccccc1-n1ncc(C(=O)OCCCC(N)=O)c1C | 1269376 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][N][=O][=C][Ring1][=C][C] | Cc1ccccc15.n15ncc4c1C.C3CCC(N)=O.C24=O.O23 |
CC(Sc1ncn[nH]1)c1nc2ccccc2c(=O)[nH]1 | 1772265 | [C][C][Branch1][=Branch2][S][C][=N][C][=N][NH1][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c14nc2ccccc2c(=O)[nH]1.c15ncn[nH]1.CC34.S35 |
O=C(Nc1ccc(C(=O)NCc2cscn2)s1)c1ccco1 | 719221 | [O][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][S][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | c16ccc8s1.c19cscn1.c17ccco1.O=C37.C48=O.N36.N45.C59 |
COc1ccc(CCC(=O)Cc2ccccc2)cc1OC | 1724345 | [C][O][C][=C][C][=C][Branch1][S][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c13ccc5cc14.C5CC(=O)C6.c16ccccc1.CO3.O4C |
O=S(=O)(NCC1CCOC1)c1ccc2c(c1)CCCC2 | 611487 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)CCCC2.C15CCOC1.N34.C35 |
CC(C)(C)OC(=O)N1CCCC1C(=O)Nc1cc(F)ccc1F | 900582 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c16cc(F)ccc1F.N13CCCC17.CC5(C)C.C23=O.C47=O.O25.N46 |
CCOC(=O)CS(=O)(=O)c1ccc(C(C)=O)cc1 | 1673102 | [C][C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2] | C2(=O)CS(=O)(=O)c1ccc4cc1.C4(C)=O.CC3.O23 |
Nc1noc(CCNC(=O)c2cc(-n3cccn3)ccn2)n1 | 1076017 | [N][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][C][=N][Ring1][O][=N][Ring2][Ring1][Branch1] | c16cc8ccn1.Nc1noc7n1.n18cccn1.C7C5.C46=O.N45 |
CC(=O)c1csc(NC(=O)C2COc3ccc(F)cc3C2)n1 | 1387689 | [C][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=N][Ring2][Ring1][Ring1] | C17COc2ccc(F)cc2C1.c16csc5n1.CC6=O.C47=O.N45 |
Fc1ccc(-c2noc(CSc3nnnn3C3CCCC3)n2)cc1 | 174689 | [F][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | Fc1ccc8cc1.c18noc5n1.c17nnnn16.C16CCCC1.C45.S47 |
CC(=O)c1ccc(Nc2ncccc2C(N)=O)cc1 | 552331 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][S] | c15ccc4cc1.c13ncccc16.CC5=O.C6(N)=O.N34 |
O=C(NCCNS(=O)(=O)c1ccccc1)c1coc2ccccc12 | 1220222 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | S6(=O)(=O)c1ccccc1.c17coc2ccccc12.O=C37.C4C5.N34.N56 |
CCOC(=O)C1=C(C)NC(=O)NC1c1cc(OC)cc(OC)c1 | 13043 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC16.c16cc4cc5c1.CC3.O23.O4C.O5C |
NC(=O)CC1CCN(C(=O)c2c[nH]nc2-c2cccc(Cl)c2)CC1 | 1296022 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | C15CCN3CC1.c16cccc(Cl)c1.c14c[nH]nc16.NC(=O)C5.C34=O |
CCOC(=O)c1nc(NCc2ccccc2OC)c2ccccc2n1 | 346348 | [C][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | c18nc7c2ccccc2n1.c19ccccc15.C38=O.CC4.O34.N67.C69.O5C |
O=C(Nc1cn[nH]c1)N(CCC(F)(F)F)C1CCCC1 | 1218864 | [O][=C][Branch1][=Branch2][N][C][C][=N][NH1][C][=Ring1][Branch1][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][C][Ring1][Branch1] | C4CC(F)(F)F.c15cn[nH]c1.C16CCCC1.O=C23.N346.N25 |
Cc1cc(C(=O)Nc2ccc3c(c2)OCC(=O)N3)c(C)s1 | 1570925 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | c15ccc2c(c1)OCC(=O)N2.Cc1cc6c(C)s1.C46=O.N45 |
N#Cc1cccc(NC(=O)C2CN(Cc3ccccc3)CCO2)c1 | 1179012 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][=Branch1] | N#Cc1cccc6c1.C17CN5CCO1.c18ccccc1.C47=O.N46.C58 |
CC(C)CC1CN(C(=O)c2ccn(C)c(=O)c2)CCC1(C)O | 1871027 | [C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][C][Ring1][S][Branch1][C][C][O] | C15CN3CCC1(C)O.c14ccn(C)c(=O)c1.CC(C)C5.C34=O |
COc1ccc(NC(=O)N(C)Cc2ccc3c(c2)OCO3)cn1 | 602603 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | c19ccc2c(c1)OCO2.c16ccc8cn1.C45=O.N57C.CO6.N48.C79 |
Cn1cc(C(=O)NC2CC2c2c(F)cccc2F)c(C(C)(C)C)n1 | 1427959 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][#Branch1] | c17c(F)cccc1F.Cn1cc5c6n1.C14CC17.C6(C)(C)C.C35=O.N34 |
c1ccc2oc(N3CCCCC3Cn3cncn3)nc2c1 | 1689234 | [C][=C][C][=C][O][C][Branch1][P][N][C][C][C][C][C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][=N][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c1ccc2oc4nc2c1.N14CCCCC16.n15cncn1.C56 |
C=CCN(CC(F)(F)F)S(=O)(=O)c1ccc(C(=O)NC)cc1 | 803689 | [C][=C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2] | S5(=O)(=O)c1ccc6cc1.C4C(F)(F)F.C=CC3.N345.C26=O.N2C |
CC(C)(O)C(=O)N1CCc2onc(-c3ccc(Cl)cc3)c2C1 | 915510 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S] | N14CCc2onc5c2C1.c15ccc(Cl)cc1.CC(C)(O)C4=O |
CN(CC(=O)N(C)C1CCc2ccccc21)c1ccccc1 | 801280 | [C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | N3(C)C1CCc2ccccc21.c15ccccc1.C4C3=O.CN45 |
Cc1cc(C(=O)Nc2ccc(-c3n[nH]c(C)n3)c(Cl)c2)on1 | 1483615 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N][O][N][=Ring2][Ring1][Branch1] | c15ccc7c(Cl)c1.Cc1cc6on1.c17n[nH]c(C)n1.C46=O.N45 |
CC(C)Oc1ccccc1-c1ccc(C#N)c(=O)n1C1CC1 | 1250137 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c15ccc(C#N)c(=O)n14.c13ccccc15.CC2C.C14CC1.O23 |
Cc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(N)=O | 92487 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][Branch1][C][N][=O] | Cc1ccc(S3(=O)=O)cc14.N13CCC(C)CC1.C4(N)=O |
CSc1ncc(C(=O)NC(C)CO)n1-c1ccccc1 | 1554723 | [C][S][C][=N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ncc4n15.c15ccccc1.C3(C)CO.C24=O.CS6.N23 |
COc1ccc(-c2cc(=O)n(CC(=O)N3CCCC3)cn2)cc1 | 259323 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c17cc(=O)n6cn1.c15ccc7cc1.N14CCCC1.C6C4=O.CO5 |
COc1cccc(-c2n[nH]cc2C(=O)NC2CCc3[nH]ncc3C2)c1 | 1403129 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | C16CCc2[nH]ncc2C1.c15cccc8c1.c18n[nH]cc17.C47=O.CO5.N46 |
COC(=O)C1CCCCCC1NC(=O)c1cccc(F)c1 | 1308494 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C15CCCCCC14.c16cccc(F)c1.C25=O.C36=O.CO2.N34 |
Cc1ccccc1CN(C)C(C(=O)NC1CC1)c1ccccc1 | 248721 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc16.c17ccccc1.C47C2=O.N34C.C15CC1.C36.N25 |
CC(C)CN(C)C(=O)C(NC(=O)c1ccco1)C(C)C | 1652227 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccco1.CC(C)C4.N24C.C36=O.N35 |
O=C(Nc1cc(-c2cccs2)n[nH]1)c1cccc(-n2cccn2)n1 | 1884984 | [O][=C][Branch2][Ring1][C][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][NH1][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][O] | c15cccc6n1.c14cc7n[nH]1.c17cccs1.n16cccn1.O=C35.N34 |
CCNC(=O)CCC1CCN(c2cc(NCC)ncn2)CC1 | 874589 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Branch1][=C][C][=C][C][Branch1][Ring2][N][C][C][=N][C][=N][Ring1][=Branch2][C][C][Ring1][#C] | C18CCN6CC1.c16cc7ncn1.C3(=O)CC8.CC4.N34.N57.C5C |
CS(=O)(=O)N(Cc1ccco1)Cc1cc2ccccc2[nH]c1=O | 193469 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O] | c17cc2ccccc2[nH]c1=O.c16ccco1.CS5(=O)=O.N345.C36.C47 |
CCOc1ccc(NC(=O)NC2CCCNC2=O)cc1Cl | 1892266 | [C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][=C][Ring1][P][Cl] | c16ccc7cc1Cl.C18CCCNC1=O.C34=O.CC5.O56.N37.N48 |
CC(C)CN(C)C(=O)c1ccc(-c2cccs2)[nH]c1=O | 700362 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][C][Ring1][O][=O] | c15ccc6[nH]c1=O.c16cccs1.CC(C)C4.N34C.C35=O |
CCc1nc(CNc2cc(C(=O)N3CCOCC3)ccc2C)cs1 | 1322209 | [C][C][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=C][C][=C][S][Ring2][Ring1][=Branch1] | c16cc7ccc1C.c18nc9cs1.N14CCOCC1.C47=O.CC8.C59.N56 |
O=C(CSc1ccc(-c2ccco2)nn1)Nc1ccccc1F | 1770478 | [O][=C][Branch2][Ring1][Ring2][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=N][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc7nn1.c15ccccc1F.c17ccco1.O=C3C4.S46.N35 |
CCOC(=O)CC(C)CNC(=O)c1cc(=O)[nH]c2ccccc12 | 1372918 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.C3(=O)CC(C)C6.C47=O.CC5.O35.N46 |
Cc1ccc(C(C)NC(=O)Nc2ccnn2C(C)C)cc1 | 630250 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc8cc1.c16ccnn17.C58C.C34=O.C7(C)C.N35.N46 |
CCC(CO)N(Cc1ccccc1C)C(=O)c1ccc(CO)cc1 | 1668485 | [C][C][C][Branch1][Ring1][C][O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] | c16ccccc1C.c15ccc7cc1.CCC3CO.N234.C25=O.C46.C7O |
CC(=O)NC1CCCN(C(C)C(=O)N(C)CC(=O)NC2CC2)C1 | 1233472 | [C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch2][Ring1][Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1] | C18CCCN6C1.C6(C)C4=O.C7C5=O.CC3=O.N47C.C19CC1.N38.N59 |
CC(=O)Nc1ccc(-c2nccn2Cc2cccs2)cc1 | 1254044 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c14ccc7cc1.c17nccn15.c16cccs1.CC3=O.N34.C56 |
CC(C)C(=O)NC(C#N)c1nnc(Nc2ccccc2)s1 | 970185 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=N][N][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | c17nnc5s1.c16ccccc1.CC(C)C3=O.C47C#N.N34.N56 |
O=C(CSc1nc2c(n1-c1ccccc1)CCCC2)NC1CC1 | 1772697 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][C][=C][Branch1][N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=N][N][C][C][C][Ring1][Ring1] | c17nc2c(n16)CCCC2.c16ccccc1.O=C3C4.C15CC1.S47.N35 |
O=C(C1CCC2(CCN(c3ncccn3)CC2)O1)N1CCCC1 | 1493159 | [O][=C][Branch2][Ring1][N][C][C][C][C][Branch2][Ring1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][O][Ring1][S][N][C][C][C][C][Ring1][Branch1] | C16CCC2(CCN5CC2)O1.c15ncccn1.N14CCCC1.O=C46 |
CCOc1ccc(-n2nnc(CO)c2Cc2ccccc2)cc1 | 1677548 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.n18nnc5c16.c17ccccc1.CC3.O34.C5O.C67 |
O=C(CCC(=O)c1cccs1)NCc1cc2ccccc2o1 | 785813 | [O][=C][Branch1][=C][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16cc2ccccc2o1.O=C3CCC5=O.c15cccs1.N34.C46 |
Cc1ccccc1NC(=O)NC1CCOc2c(Cl)cccc21 | 772060 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCOc2c(Cl)cccc21.Cc1ccccc15.C34=O.N35 |
O=C(C1=NC=NC1C(=O)Nc1ccccn1)c1ccccc1 | 851962 | [O][=C][Branch2][Ring1][Branch1][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C5C1=NC=NC14.c13ccccn1.c15ccccc1.C24=O.N23 |
COC(C)C(=O)NCc1cccc(OCC(C)C)c1 | 771229 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][Ring1][O] | c17cccc5c1.C3(C)C2=O.C4C(C)C.CO3.N26.C67.O45 |
CCC(CNC(=O)CCn1cncn1)c1ccccc1 | 368076 | [C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc1.CCC5C3.C2(=O)CC4.n14cncn1.N23 |
CN(CCOCC1CC1)C(=O)Nc1cnn(-c2ccccc2)c1 | 1310488 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O] | c18cnn%10c1.c1%10ccccc1.CN37.C7C5.C19CC1.C34=O.O56.C69.N48 |
COCC(C)NC(=O)Cc1cccc(C(F)(F)F)c1 | 1227292 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.C3C4C.C2(=O)C5.C6(F)(F)F.CO3.N24 |
O=C(NCc1ccnc(OC2CCC2)c1)c1[nH]nc2c1CCCC2 | 1368403 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c17[nH]nc2c1CCCC2.c18ccnc4c1.C15CCC1.O=C37.N36.C68.O45 |
CC(=O)N1CCC(C(=O)NC2CCN(S(C)(=O)=O)CC2)CC1 | 596953 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N13CCC7CC1.C16CCN5CC1.S5(C)(=O)=O.CC3=O.C47=O.N46 |
Cc1cccnc1NC(=O)NC1CCc2cc(F)ccc21 | 774770 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N4C1CCc2cc(F)ccc21.Cc1cccnc15.C34=O.N35 |
Cc1cc(C)n2c(CN3CCN(C(=O)c4ccoc4)CC3)cnc2n1 | 1482763 | [C][C][C][=C][Branch1][C][C][N][C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][=C][N][=C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n2c8cnc2n1.N16CCN5CC1.c17ccoc1.C57=O.C68 |
COC(=O)CN(C)c1nccc2c(N)ccc(Cl)c12 | 1530097 | [C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][Cl][=C][Ring1][N][Ring1][Branch2] | c15nccc2c(N)ccc(Cl)c12.C3(=O)C4.N45C.CO3 |
COC(=O)N1CCC(NC(=O)CCSc2ccccc2F)CC1 | 784762 | [C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring2][Ring1][Ring1] | N14CCC7CC1.c18ccccc1F.C5(=O)CC6.C34=O.CO3.N57.S68 |
CCCNC(=O)CNC(=O)NCC(C)N1CCOCC1 | 641323 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | N18CCOCC1.C2(=O)C6.C7C8C.CCC5.C34=O.N25.N36.N47 |
Cc1cccc(CN2C(=O)CCC3C2CCN3C(N)=O)n1 | 1510532 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][#Branch1][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][Ring2] | N15C(=O)CCC2C1CCN24.Cc1cccc6n1.C4(N)=O.C56 |
COC(=O)c1sccc1Cn1cnc2c(oc3ccccc32)c1=O | 1327029 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][N][C][=N][C][=C][Branch1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=O] | n16cnc2c(oc3ccccc32)c1=O.c15sccc17.C45=O.CO4.C67 |
CSc1ccc(C(=O)Nc2ccc(C(C)=O)c(C)c2)o1 | 1366076 | [C][S][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2][O][Ring2][Ring1][C] | c14ccc6c(C)c1.c17ccc5o1.C35=O.C6(C)=O.CS7.N34 |
O=C(Nc1ccccc1-n1cccn1)c1ccccc1Br | 1815612 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc15.c14ccccc1Br.n15cccn1.O=C24.N23 |
C#CCCNC(=O)Nc1cc(OC)c(OC)c(OC)c1 | 968035 | [C][#C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | c18cc4c5c6c1.C#CCC7.C23=O.N27.N38.O4C.O5C.O6C |
Cc1ncsc1CN(CCc1cccc(F)c1)C1CC1 | 1443446 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c16cccc(F)c1.Cc1ncsc15.N234.C3C6.C14CC1.C25 |
CC(C)(O)c1cn(C2CN(C(=O)OCc3ccccc3)C2)nn1 | 1450529 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][N][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][N][=N][Ring2][Ring1][Ring1] | c17cn9nn1.c18ccccc1.C19CN5C1.CC7(C)O.C45=O.O46.C68 |
Cc1ccccc1CNS(=O)(=O)c1csc(C(N)=O)c1 | 148429 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][Branch2] | S3(=O)(=O)c1csc4c1.Cc1ccccc15.C4(N)=O.C25.N23 |
CC(=O)c1ccc(C(=O)N2CCCC(C(F)(F)F)C2)cc1 | 945645 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | c14ccc5cc1.N13CCCC6C1.C6(F)(F)F.CC4=O.C35=O |
COCC(=O)N1CCC(c2nc(-c3ccncc3)no2)CC1 | 1504619 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][C][Ring1][P] | N14CCC6CC1.c16nc7no1.c17ccncc1.C5C4=O.CO5 |
COCCn1c(SCC(=O)NC2CCCCCC2)nc(C)c1C | 441211 | [C][O][C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | n17c8nc(C)c1C.C16CCCCCC1.C5C3=O.C4C7.CO4.S58.N36 |
NC(=O)N1CCC(NC(=O)Cc2ccc(F)c(F)c2)CC1 | 1299014 | [N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][C] | c16ccc(F)c(F)c1.N13CCC5CC1.C4(=O)C6.NC3=O.N45 |
COC(=O)C(C)(C)Oc1ccc(Br)cc1 | 787907 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c14ccc(Br)cc1.C2(=O)C3(C)C.CO2.O34 |
O=C1CCC(COC(=O)c2ccc(-c3nc4ccccc4s3)o2)N1 | 1893518 | [O][=C][C][C][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][N][Ring2][Ring1][#Branch1] | c19nc2ccccc2s1.O=C1CCC8N1.c17ccc9o1.C57=O.C68.O56 |
O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1 | 1928019 | [O][=C][Branch1][#C][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch2] | N13CCc2ncncc2C1.C145CCCC1.c15cccs1.O=C34 |
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