SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CC(C)CN(C(=O)C2CCCN(c3ncccn3)C2)C1 | 437582 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][Branch1] | CC1CC(C)CN4C1.C16CCCN5C1.c15ncccn1.C46=O |
COc1cccc(CC(=O)OCC(=O)Nc2cccc(C#N)c2)c1 | 69473 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1] | c17cccc(C#N)c1.c16cccc8c1.C8C3=O.C5C4=O.CO6.O35.N47 |
Cc1cc(S(=O)(=O)N2CCC(=O)C2)ccc1F | 786689 | [C][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][F] | Cc1cc(S3(=O)=O)ccc1F.N13CCC(=O)C1 |
Cc1ccc(N(C(C)C)S(=O)(=O)c2cncc(F)c2)cc1 | 927123 | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1cncc(F)c1.Cc1ccc5cc1.N345.C3(C)C |
Cc1noc(C)c1-c1nc(CC(C)C)nn1-c1ccc2c(c1)OCO2 | 1857391 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.Cc1noc(C)c15.c15nc3nn14.C3C(C)C |
O=c1[nH]c(Cn2nnc(-c3ccccc3)n2)nc2ccc(Cl)cc12 | 905476 | [O][=C][NH1][C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][#Branch1][Ring1][#Branch1] | O=c1[nH]c5nc2ccc(Cl)cc12.n14nnc6n1.c16ccccc1.C45 |
CC(C)(C)Oc1cc(CNC(=O)N2CCC3(CCC3)C2)ccn1 | 1431061 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2][=C][C][=N][Ring2][Ring1][C] | N15CCC2(CCC2)C1.c17cc9ccn1.CC6(C)C.C45=O.O67.C89.N48 |
CC(C)CN(C)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1 | 811904 | [C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N] | c19ccc8cc1.N15CCCC1.CC(C)C6.N36C.C34=O.C58=O.N47.C79 |
CCCNC(=O)c1cccc(NC(=O)CCc2c(C)n[nH]c2C)c1 | 1189834 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c17cccc6c1.c18c(C)n[nH]c1C.C4(=O)CC8.CCC5.C37=O.N35.N46 |
Cn1ccnc1SCC(=O)NC1Cc2ccccc2C1 | 11551 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] | C15Cc2ccccc2C1.Cn1ccnc16.C4C3=O.S46.N35 |
Cc1cc(C(=O)COC(=O)c2cc3c(s2)CCC3)c(C)n1C1CC1 | 91344 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | Cc1cc7c(C)n18.c16cc2c(s1)CCC2.C7(=O)C5.C46=O.C18CC1.O45 |
Cc1ccc2cccc(C(=O)Nc3nc4c(s3)C(=O)CCC4)c2n1 | 1181563 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Ring1][Branch2][C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch1] | Cc1ccc2cccc7c2n1.c16nc2c(s1)C(=O)CCC2.C57=O.N56 |
Cc1ccc(C(N)=O)cc1NC(=O)c1cc(C)c(C)s1 | 700421 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | Cc1ccc5cc13.c14cc(C)c(C)s1.C5(N)=O.C24=O.N23 |
O=C(c1n[nH]c2ccccc12)N1CCC(n2cncn2)CC1 | 1002677 | [O][=C][Branch1][=C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring1][O] | c14n[nH]c2ccccc12.N13CCC5CC1.n15cncn1.O=C34 |
O=C(Nc1ccc(F)cc1)Nc1ccc2c(c1)C(=O)OC2 | 18242 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c16ccc2c(c1)C(=O)OC2.c15ccc(F)cc1.O=C34.N35.N46 |
COCCCNC(=O)c1[nH]nc(C)c1Br | 659902 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][Br] | c15[nH]nc(C)c1Br.C3CC4.C25=O.CO3.N24 |
COC(=O)CNc1cccc(C(=O)NC(C)(C)C)c1 | 655820 | [C][O][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N] | c16cccc7c1.C2(=O)C4.C5(C)(C)C.C37=O.CO2.N46.N35 |
CC1CCN(C(=O)c2cccnc2N2CCOCC2)c2ccccc21 | 564078 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | CC1CCN3c2ccccc21.c15cccnc14.N14CCOCC1.C35=O |
CCC(Oc1ccccc1)C(=O)NC(C)c1ccc2c(c1)OCCO2 | 173872 | [C][C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.CCC4C3=O.c15ccccc1.C67C.O45.N36 |
O=C(NCCc1ccccn1)c1c[nH]c2c(F)cccc2c1=O | 1228325 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][NH1][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][Ring1][O][=O] | c15c[nH]c2c(F)cccc2c1=O.c16ccccn1.O=C35.C4C6.N34 |
CCOc1ccc(-c2nc(C)cc(N)n2)cc1Cl | 974987 | [C][C][O][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=C][Ring1][=C][Cl] | c14ccc5cc1Cl.c15nc(C)cc(N)n1.CC3.O34 |
CCC(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1 | 1830311 | [C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc(S5(=O)=O)cc1.N15CCCC1.CCC3=O.N34.C46 |
COc1cc(-c2nc(-c3cccc(N)c3)n[nH]2)cc(OC)c1OC | 456459 | [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][NH1][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc7cc5c16.c18cccc(N)c1.c17nc8n[nH]1.CO4.O5C.O6C |
NC(=O)c1ncc(-c2cccc(C(F)(F)F)c2)o1 | 1096642 | [N][C][=Branch1][C][=O][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][#C] | c15cccc4c1.c13ncc5o1.C4(F)(F)F.NC3=O |
CCN(CC)C(=O)C(C)N1CCN(CC(=O)NC2CC2)CC1 | 573566 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=N] | N17CCN8CC1.C3(=O)C7C.C8C4=O.N356.C19CC1.CC5.C6C.N49 |
CC(C)N(C)C(=O)c1ccc(Cl)c(NC(=O)COCC2CC2)c1 | 943212 | [C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][=C][Ring1][S] | c19ccc(Cl)c8c1.C4(=O)C5.CC7C.N37C.C39=O.C1%10CC1.N48.O56.C6%10 |
O=C(CNC(=O)c1ccsc1)Nc1ccc(Cl)c(Cl)c1 | 670934 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.c16ccsc1.O=C2C4.C36=O.N34.N25 |
COCc1ccccc1CNC(=O)CCc1ccco1 | 381334 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc17.C2(=O)CC5.c15ccco1.CO3.C36.C47.N24 |
O=C1N(c2ccccc2)Cc2nc(=O)n(Cc3ccccc3)n21 | 274665 | [O][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][Ring2][Ring1][=Branch1] | O=C1N6Cc2nc(=O)n4n21.c16ccccc1.c15ccccc1.C45 |
CCCNC(=O)N1CCc2nc(-c3ccccc3)ncc2C1 | 868660 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S] | N15CCc2nc7ncc2C1.c17ccccc1.CCC6.C45=O.N46 |
Cc1noc(C)c1C(C)NC(=O)CNC(=O)c1ccc2c(c1)CCC2 | 1875888 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17ccc2c(c1)CCC2.Cc1noc(C)c18.C3(=O)C6.C58C.C47=O.N35.N46 |
CCOc1ccc(Cl)c2c1CCNC2C(C)(C)CO | 1529285 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][O] | c14ccc(Cl)c2c1CCNC2C(C)(C)CO.CC3.O34 |
Cc1cccc(CCCOC(=O)c2ccc(F)cc2F)n1 | 924009 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring2] | c15ccc(F)cc1F.Cc1cccc6n1.C6CC4.C35=O.O34 |
CCOc1cc(C(N)C(=O)NCC(C)O)ccc1O | 1265317 | [C][C][O][C][=C][C][Branch1][S][C][Branch1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][=C][C][=C][Ring1][#C][O] | c14cc6ccc1O.C6(N)C2=O.C5C(C)O.CC3.O34.N25 |
CC(=O)Nc1ccc(C(=O)Nc2cccc3nc(C)ccc23)cc1 | 592959 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c17cccc2nc(C)ccc12.c16ccc8cc1.CC4=O.C58=O.N46.N57 |
COC(=O)c1cnc(NC(=O)Cc2c(Cl)cccc2Cl)s1 | 186796 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][P] | c17c(Cl)cccc1Cl.c16cnc5s1.C4(=O)C7.C36=O.CO3.N45 |
CC(C)c1cc(S(N)(=O)=O)n(-c2ccc(Cl)cc2)n1 | 730759 | [C][C][Branch1][C][C][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=Ring1][S] | c13cc(S(N)(=O)=O)n4n1.c14ccc(Cl)cc1.CC3C |
CCOc1c(N)cc(C)cc1C(=O)c1cccc(N)c1 | 1258778 | [C][C][O][C][=C][Branch1][C][N][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c13c4cc(C)cc1N.c15cccc(N)c1.C45=O.CC2.O23 |
COc1ccc(-n2cc(CNC(=O)C(NC(C)=O)C(C)C)nn2)cc1 | 1301753 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][C][C][N][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.C3(=O)C7C(C)C.n19cc8nn1.C4(C)=O.CO5.C68.N36.N47 |
Cc1nccnc1N1CC(NC(=O)C2CCC2)C(C2CC2)C1 | 1423193 | [C][C][=N][C][=C][N][=C][Ring1][=Branch1][N][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C] | N14CC5C(C2CC2)C1.Cc1nccnc14.C16CCC1.C36=O.N35 |
COCC(NC(=O)NCC(C)(C)c1ccncc1)c1ccccc1 | 1427302 | [C][O][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccncc1.c17ccccc1.C6C8(C)C.C4C57.C23=O.CO4.N25.N36 |
O=C(NCc1ccc(Cl)cc1Cl)C1CCCO1 | 153081 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][C][C][C][O][Ring1][Branch1] | c15ccc(Cl)cc1Cl.C14CCCO1.O=C24.N23.C35 |
Cc1nc(C)c(CC(=O)NC2(c3cccc(Cl)c3)CC2)c(=O)[nH]1 | 1147187 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1nc(C)c6c(=O)[nH]1.c17cccc(Cl)c1.C6C4=O.C157CC1.N45 |
CCC1CN(Cc2nc3ccc(N)cc3[nH]2)CCO1 | 482619 | [C][C][C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][C][O][Ring1][P] | c16nc2ccc(N)cc2[nH]1.C15CN4CCO1.CC5.C46 |
c1cc(CSc2cc(N3CCCC3)ncn2)ccn1 | 480953 | [C][=C][C][Branch2][Ring1][Ring2][C][S][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][=C][C][=N][Ring2][Ring1][Ring1] | c17cc5ncn1.c1cc6ccn1.N15CCCC1.C46.S47 |
CCOC(=O)c1cnn(-c2ccc(C(C)(C)C)cc2)c1N | 512145 | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=Ring1][#C][N] | c15cnn7c1N.c17ccc6cc1.C6(C)(C)C.C35=O.CC4.O34 |
O=C(NCCc1ccccc1F)c1ccc(F)c(F)c1 | 358880 | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15ccccc1F.O=C24.C3C5.N23 |
COc1ccc(CNC(=O)NC(C)c2ccncc2)c(OC)c1 | 771364 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c15ccc9c6c1.c1%10ccncc1.C34=O.C8%10C.CO5.C79.N37.N48.O6C |
COc1ccc(C(C)=O)c(OC(=O)c2ccc(-n3cncn3)cc2)c1 | 1700300 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] | c15ccc7c6c1.c18ccc9cc1.n19cncn1.C7(C)=O.C48=O.CO5.O46 |
COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cn1 | 275698 | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] | c15ccc6cn1.c17ccc8cc1.n18nc(C)cc1C.C47=O.CO5.N46 |
Cc1oc(C(=O)Nc2cc(F)c(F)cc2F)cc1S(N)(=O)=O | 1308664 | [C][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][C][=Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1oc5cc1S(N)(=O)=O.c14cc(F)c(F)cc1F.C35=O.N34 |
O=C(c1ccc(C(=O)N2CCOCC2)cc1)C1CCCCC1 | 1235845 | [O][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1] | c15ccc6cc1.N13CCOCC1.C14CCCCC1.O=C45.C36=O |
CN1CCOc2ccc(NC(=O)c3ccccc3Cl)cc2C1=O | 199852 | [C][N][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][S][C][Ring2][Ring1][Branch1][=O] | CN1CCOc2ccc5cc2C1=O.c16ccccc1Cl.C46=O.N45 |
COc1ccccc1SCCC(=O)Nc1ccccc1 | 824016 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc16.c15ccccc1.C4CC2=O.CO3.S46.N25 |
O=C(CNC(=O)c1ccc(F)cc1)Nc1nccs1 | 235487 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccc(F)cc1.c15nccs1.O=C2C4.C36=O.N34.N25 |
Cc1ccc(CC(=O)Nc2ccc(F)c(F)c2)cn1 | 630935 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][C] | c14ccc(F)c(F)c1.Cc1ccc5cn1.C5C3=O.N34 |
O=C(OCc1ccccc1)N1CCNC(c2ccc3c(c2)OCO3)C1 | 1623687 | [O][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring1][#C] | c18ccc2c(c1)OCO2.N15CCNC8C1.c17ccccc1.O=C45.O46.C67 |
CCN(CCCNc1cnccn1)S(C)(=O)=O | 502076 | [C][C][N][Branch1][=N][C][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16cnccn1.C3CC4.S5(C)(=O)=O.N235.CC2.N46 |
COc1cccc(C(N)c2nc(-c3ccoc3C)n[nH]2)c1 | 1474386 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][Branch1][C][N][C][=N][C][Branch1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C][=N][NH1][Ring1][O][=C][Ring2][Ring1][Ring1] | c14cccc6c1.c15nc7n[nH]1.c17ccoc1C.C56N.CO4 |
C=CCN(Cc1cccs1)C(=O)NCc1ccnc(OC)c1 | 609399 | [C][=C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c19ccnc4c1.c18cccs1.C=CC5.N256.C23=O.C68.N37.C79.O4C |
O=C(Nc1cccc2ccccc12)c1ccc2c(c1)OCCO2 | 42897 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14cccc2ccccc12.c15ccc2c(c1)OCCO2.O=C35.N34 |
CCOC(=O)CC(C#N)c1c(F)cccc1Cl | 552385 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(F)cccc1Cl.C2(=O)CC4C#N.CC3.O23 |
CN(C(=O)CCOCc1ccccc1)c1cccc2ncccc12 | 1911144 | [C][N][Branch1][P][C][=Branch1][C][=O][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2ncccc12.c17ccccc1.C3(=O)CC4.CN36.O45.C57 |
Cc1nnc(CCNC(=O)C2CCC(=O)N(C3CCCC3)C2)s1 | 1402014 | [C][C][=N][N][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N][S][Ring2][Ring1][=Branch1] | C16CCC(=O)N8C1.Cc1nnc7s1.C18CCCC1.C7C5.C46=O.N45 |
C=CCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1OCC | 85311 | [C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C] | C2(=O)C1=C(C)NC(=O)NC16.c16ccccc15.C=CC3.O23.O45.C4C |
COc1ccc(OC)c(NC(=O)CSc2nncn2N)c1 | 19067 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][N][=C][Ring2][Ring1][Ring1] | c14ccc5c7c1.c18nncn1N.C3(=O)C6.CO4.O5C.N37.S68 |
Cc1noc(C2CCCN(c3cnc4ccccc4n3)C2)n1 | 740433 | [C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][C][N][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1] | c15cnc2ccccc2n1.C16CCCN5C1.Cc1noc6n1 |
CN(C)c1ccc(-c2cc(CO)nn2CC(N)=O)cc1 | 1127901 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][Branch1][Ring1][C][O][=N][N][Ring1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][P] | c13ccc6cc1.c16cc5nn14.C4C(N)=O.CN3C.C5O |
COc1cc(-c2ccccc2)sc1C(=O)C(C#N)c1ccccn1 | 693054 | [C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13cc6sc14.c16ccccc1.C4(=O)C5C#N.c15ccccn1.CO3 |
O=C(Nc1ccncc1)c1ccc(N2CCCC2=O)cc1 | 181605 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | c15ccc6cc1.c14ccncc1.N16CCCC1=O.O=C35.N34 |
CCc1ccccc1NC(=O)c1cn(C)c2ccc(Cl)cc2c1=O | 547764 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | c15cn(C)c2ccc(Cl)cc2c1=O.c16ccccc14.C35=O.CC6.N34 |
C=CCNC(=O)C(C)Sc1nccn1-c1cccc(C)c1 | 345978 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.c16nccn15.C2(=O)C4C.C=CC3.N23.S46 |
CCC(=O)c1ccccc1OS(=O)(=O)c1cccc(C#N)c1 | 368034 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | O2S(=O)(=O)c1cccc(C#N)c1.c13ccccc12.CCC3=O |
COc1cc(N2CCC(c3ccncc3)CC2)nc(N)n1 | 1473920 | [C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][Branch1][C][N][=N][Ring2][Ring1][Ring1] | c14cc5nc(N)n1.N15CCC6CC1.c16ccncc1.CO4 |
O=C(NCc1ccc(COCC(F)(F)F)cc1)C1CCCC1 | 528854 | [O][=C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] | c17ccc8cc1.C4C(F)(F)F.C16CCCC1.O=C26.N25.C57.C38.O34 |
N#Cc1cccnc1N1CCN(c2cc(N)ncn2)CC(O)C1 | 1572950 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][Branch1][C][N][=N][C][=N][Ring1][#Branch1][C][C][Branch1][C][O][C][Ring1][#C] | N13CCN4CC(O)C1.N#Cc1cccnc13.c14cc(N)ncn1 |
CC(=O)c1cc2c(cc1NC(=O)c1ccccc1)OCO2 | 33714 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][S] | c15cc2c(cc14)OCO2.c16ccccc1.CC5=O.C36=O.N34 |
CC1(NC(=O)Cc2cccc(OCC#N)c2)Cc2ccccc2C1 | 1433907 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] | CC16Cc2ccccc2C1.c17cccc5c1.C3(=O)C7.C4C#N.N36.O45 |
O=C(NCCCn1cccn1)Nc1ccc(F)c(F)c1F | 1643665 | [O][=C][Branch1][N][N][C][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c15ccc(F)c(F)c1F.n16cccn1.C4CC6.O=C23.N24.N35 |
CC(C)=CC(=O)Oc1ccc2cc(C(N)=O)c(=O)oc2c1 | 546919 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C] | c14ccc2cc5c(=O)oc2c1.C=6C3=O.CC=6C.C5(N)=O.O34 |
C=CCCc1csc(-c2ccc(S(=O)(=O)NC)cc2)n1 | 1377997 | [C][=C][C][C][C][=C][S][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O][=N][Ring1][S] | c15ccc(S3(=O)=O)cc1.c14csc5n1.C=CCC4.N3C |
CCn1ccc(C(=O)N2CCC(CCOc3cccc(F)c3)CC2)n1 | 450999 | [C][C][N][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N14CCC9CC1.c16cccc(F)c1.n18ccc7n1.C47=O.C9C5.CC8.O56 |
CCN(CC)C(=O)c1nnn(-c2ccc(C)cc2)c1C1CC1 | 894091 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][C][C][C][Ring1][Ring1] | c16nnn7c18.c17ccc(C)cc1.N345.C36=O.C18CC1.CC4.C5C |
Cc1ccc(C(=O)n2nc(C#N)c(C#N)c2N)cc1 | 33976 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][C][=C][Ring2][Ring1][C] | C3(=O)n1nc(C#N)c(C#N)c1N.Cc1ccc3cc1 |
Cc1cc2c(=O)n(CCC(=O)Nc3cccc(C#N)c3)cnc2s1 | 1337920 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=N][C][=Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1] | Cc1cc2c(=O)n6cnc2s1.c15cccc(C#N)c1.C6CC4=O.N45 |
CC(C)(C)OC(=O)NCC(=O)Nc1ccc(N2CCCC2)nc1 | 907573 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | c19ccc8nc1.N18CCCC1.CC6(C)C.C7C5=O.C34=O.O36.N47.N59 |
CN(Cc1cccnc1)Cc1ccc(C(=O)N(C)C)[nH]1 | 1756642 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][NH1][Ring1][#Branch2] | c17cccnc1.c16ccc5[nH]1.CN34.C25=O.N2(C)C.C37.C46 |
COc1cccc2[nH]c(C(=O)NCC(=O)Nc3nc(C)cs3)cc12 | 256626 | [C][O][C][=C][C][=C][C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][C][Ring2][Ring1][=Branch1][=Ring2][Ring1][C] | c16cccc2[nH]c9cc12.c18nc(C)cs1.C7C5=O.C49=O.CO6.N47.N58 |
Cc1nc(SC(C(N)=O)c2ccccc2)n(CC(C)C)c1C | 344812 | [C][C][N][=C][Branch2][Ring1][C][S][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring2][C] | Cc1nc6n4c1C.c15ccccc1.C35C(N)=O.C4C(C)C.S36 |
O=C(NC1CCc2c(O)cccc21)C1Cc2cc(F)ccc2O1 | 1137597 | [O][=C][Branch2][Ring1][C][N][C][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | N3C1CCc2c(O)cccc21.C14Cc2cc(F)ccc2O1.O=C34 |
CCn1cc(C#N)c(=O)n(CC=Cc2ccccc2)c1=O | 209649 | [C][C][N][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O] | n14cc(C#N)c(=O)n5c1=O.C=3c1ccccc1.C5C=3.CC4 |
CCOCc1ccccc1CNc1nc2ccccc2o1 | 411159 | [C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.c17ccccc18.CC3.O34.C47.C58.N56 |
Cn1ccnc1COc1ccc(CN2CCOC3CCCC32)cc1 | 1225995 | [C][N][C][=C][N][=C][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][#C][C][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2][C][=C][Ring1][S] | N16CCOC2CCCC21.c15ccc8cc1.Cn1ccnc17.C47.O45.C68 |
CCN(Cc1cnn(C)c1)S(=O)(=O)c1ccc(C(N)=O)cc1 | 1686188 | [C][C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | S4(=O)(=O)c1ccc5cc1.c16cnn(C)c1.N234.C5(N)=O.CC2.C36 |
Cc1nn(C)c(C)c1OCC(=O)N1CCCc2c(F)ccc(F)c21 | 1270744 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][=C][Branch1][C][F][C][=C][C][Branch1][C][F][=C][Ring1][Branch2][Ring1][N] | N13CCCc2c(F)ccc(F)c21.Cc1nn(C)c(C)c15.C4C3=O.O45 |
CCOC(=O)CCOc1cccc(C(F)(F)F)c1 | 480083 | [C][C][O][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c15cccc6c1.C2(=O)CC4.C6(F)(F)F.CC3.O23.O45 |
Cc1ccc(CNS(=O)(=O)c2cnc(N)c(C)c2)cc1 | 1583075 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cnc(N)c(C)c1.Cc1ccc5cc1.C35.N34 |
FC(F)(F)c1ccccc1CN1CCc2nncn2CC1 | 362601 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2] | N13CCc2nncn2CC1.c14ccccc15.FC4(F)F.C35 |
Cc1ccc(CNC(=O)CNc2ccc(F)cc2)cc1 | 349383 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c16ccc(F)cc1.C3(=O)C5.C47.N34.N56 |
CC(C)c1nnc(NC(=O)c2cccc(-c3nnnn3C)c2)s1 | 1645043 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Ring2] | c16cccc8c1.c17nnc5s1.c18nnnn1C.CC7C.C46=O.N45 |
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