SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCc2nn(CC(=O)Nc3cccc(C(F)(F)F)c3)cc2C1 | 1772570 | [C][C][C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] | CC1CCc2nn6cc2C1.c15cccc7c1.C6C4=O.C7(F)(F)F.N45 |
COc1ccc2c(=O)cc(C(=O)NCCc3ccccc3)oc2c1 | 1644363 | [C][O][C][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c15ccc2c(=O)cc7oc2c1.c18ccccc1.C47=O.C6C8.CO5.N46 |
CC(CNC(=O)c1c[nH]nc1-c1ccccc1)Oc1cccnc1 | 910459 | [C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16c[nH]nc17.c17ccccc1.c14cccnc1.CC3C5.C26=O.N25.O34 |
CC(C)C(NC(=O)c1ccco1)c1ccc2c(c1)OCCO2 | 295593 | [C][C][Branch1][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.CC(C)C46.c15ccco1.C35=O.N34 |
NS(=O)(=O)c1ccc(NC(=O)N2CCC2c2ccccc2)cc1 | 612386 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | NS(=O)(=O)c1ccc5cc1.c16ccccc1.N14CCC16.C34=O.N35 |
Cn1cc(CCC(=O)N2CCN(c3ncccn3)CC2)cn1 | 1842546 | [C][N][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | N14CCN5CC1.Cn1cc6cn1.c15ncccn1.C6CC4=O |
Cc1nn(CC(=O)N2CCN(C)CC2)c(=O)c2cccn12 | 1797730 | [C][C][=N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring2][Ring1][Ring2][Ring1][Branch1] | Cc1nn4c(=O)c2cccn12.N13CCN(C)CC1.C4C3=O |
CCc1noc(C)c1C(=O)NCc1ccc(OC)cc1 | 252024 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | c16noc(C)c15.c17ccc3cc1.C25=O.CC6.N24.C47.O3C |
CCn1nc(C(=O)NCc2ccccc2C)c(=O)c2ccccc21 | 544692 | [C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16nc5c(=O)c2ccccc21.c17ccccc1C.C35=O.CC6.N34.C47 |
CCC(=O)Nc1cccc(OCC(=O)N2CCCC(C#N)C2)c1 | 1798483 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][C][#N][C][Ring1][Branch2][=C][Ring2][Ring1][C] | N14CCCC(C#N)C1.c17cccc6c1.CCC3=O.C5C4=O.N37.O56 |
C=CCN(CCO)C(=O)Nc1ccc(Cl)c(Br)c1 | 1310886 | [C][=C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Br][=C][Ring1][Branch2] | c16ccc(Cl)c(Br)c1.C=CC4.N245.C5CO.C23=O.N36 |
Cc1[nH]ncc1CCCNC(=O)C(C)(C)Oc1cccc(Cl)c1 | 1218142 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.Cc1[nH]ncc16.C2(=O)C3(C)C.C6CC5.N25.O34 |
Cc1cc(C)n(C2CCCN(C(=O)CCCc3ccccn3)C2)n1 | 991340 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P][N][=Ring2][Ring1][#Branch1] | Cc1cc(C)n6n1.C16CCCN4C1.C4(=O)CCC5.c15ccccn1 |
CN(CCOc1ccccc1F)C(=O)C1CC=CC1 | 1713942 | [C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1] | c14ccccc1F.C16CC=CC1.CN25.C5C3.C26=O.O34 |
O=C(Cn1nnc(-c2ccccc2)n1)Nc1nc2ccc(F)cn2n1 | 1285986 | [O][=C][Branch2][Ring1][Ring1][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][N][C][N][=C][C][=C][C][Branch1][C][F][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c14nc2ccc(F)cn2n1.n15nnc6n1.c16ccccc1.O=C3C5.N34 |
CCOc1cccc(CNC(=O)Cc2c(C)noc2C)c1 | 649368 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15cccc7c1.c18c(C)noc1C.C3(=O)C8.CC4.O45.C67.N36 |
O=C1CC2(CCN(C(=O)c3cccnc3)C2)Oc2ccccc21 | 1525333 | [O][=C][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | O=C1CC2(CCN4C2)Oc2ccccc21.c15cccnc1.C45=O |
Cc1ccc(C(=O)Nc2nnc(-c3ccsc3)o2)cc1C | 691849 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][C] | Cc1ccc6cc1C.c15nnc7o1.c17ccsc1.C46=O.N45 |
COc1ccc(CC2CN(C(=O)CCc3cccnc3)CCO2)cc1 | 219345 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | c15ccc7cc1.C16CN4CCO1.c18cccnc1.C4(=O)CC8.CO5.C67 |
O=C(COc1ccc(F)cc1)NCCc1n[nH]c(-c2ccccc2)n1 | 864757 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][=N][NH1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | c15ccc(F)cc1.c17n[nH]c8n1.c18ccccc1.O=C3C4.C6C7.O45.N36 |
Cc1ccn2ncc(C(=O)NCc3ccccc3OCC3CC3)c2c1 | 1171943 | [C][C][C][=C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccn2ncc8c2c1.c1%10ccccc16.C48=O.C19CC1.N47.C7%10.O56.C59 |
CCCCNC(=O)C1Cc2ccccc2CN1S(=O)(=O)CC | 361119 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | C16Cc2ccccc2CN15.S5(=O)(=O)CC.CCCC4.C36=O.N34 |
CCCn1cc(C(O)c2ccc(F)cc2F)cn1 | 849041 | [C][C][C][N][C][=C][Branch1][P][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=N][Ring1][#C] | c15ccc(F)cc1F.n13cc4cn1.CCC3.C45O |
O=C(NC1CC1)c1ccc(COc2ccc(F)cc2)o1 | 14519 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][=C] | c15ccc(F)cc1.c17ccc8o1.O=C37.C16CC1.N36.C48.O45 |
COc1ccc2c(ccn2CCC(=O)N=c2[nH]cn[nH]2)c1 | 1469952 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][=C][NH1][C][=N][NH1][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c13ccc2c(ccn24)c1.C4CC(=O)N=c1[nH]cn[nH]1.CO3 |
N#CCCNC(=O)CNc1ccc(Br)cc1 | 323020 | [N][#C][C][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c15ccc(Br)cc1.N#CCC3.C2(=O)C4.N23.N45 |
Cc1nc(NCCN2CCNC2=O)c2sccc2n1 | 1451295 | [C][C][=N][C][Branch1][N][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][=C][S][C][=C][C][Ring1][Branch1][=N][Ring2][Ring1][C] | Cc1nc4c2sccc2n1.N15CCNC1=O.C3C5.N34 |
COc1ccc(N(C)C(=O)C2(C#N)CCCC2)cn1 | 1536069 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][P] | c14ccc5cn1.C16(C#N)CCCC1.N35C.C36=O.CO4 |
CCC(=O)NC1CCOc2c(C)cc(C(O)CC(C)C)cc21 | 800406 | [C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][O][C][Branch1][C][O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][Ring1][P] | N3C1CCOc2c(C)cc4cc21.C4(O)CC(C)C.CCC3=O |
Cc1cc(C(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C)n1C1CC1 | 132392 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][C][C][Ring1][Ring1] | Cc1cc3c(C)n16.n14cc5ccc1=O.C3(=O)C4.C5(F)(F)F.C16CC1 |
Cn1nc(C(C)(C)C)cc1C(=O)NCc1nc2ccccc2n1C | 100045 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] | c17nc2ccccc2n1C.Cn1nc6cc15.C6(C)(C)C.C35=O.N34.C47 |
O=C(C1CC=CCC1)N1CCN(Cc2ccc3c(c2)OCCO3)CC1 | 370659 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1][N][C][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring1][P] | c17ccc2c(c1)OCCO2.N14CCN5CC1.C16CC=CCC1.O=C46.C57 |
COc1cccc(-n2nnc(-c3nc(-c4ccccc4)no3)c2N)c1 | 1591319 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][N][=N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][S][N][=C][Ring2][Ring1][#Branch1] | c15cccc6c1.n16nnc7c1N.c17nc8no1.c18ccccc1.CO5 |
COc1c(C)cc(CN(C)C(=O)NCC2CCCO2)cc1C | 892776 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][C] | c15c(C)cc9cc1C.C18CCCO1.N36C.C34=O.CO5.C69.N47.C78 |
COC(=O)c1ccc(N2CCOCC2)c(Cl)c1 | 1390699 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][=N] | c15ccc4c(Cl)c1.N14CCOCC1.C35=O.CO3 |
Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)OCCO3)n1 | 827349 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Cc1cccc5n1.C4(=O)CCC6=O.N45 |
CC(=O)NCCNC(=O)NC1(c2ccc(F)cc2F)CCCC1 | 1911822 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][C][C][Ring1][=N] | c19ccc(F)cc1F.C189CCCC1.CC3=O.C6C7.C45=O.N36.N47.N58 |
COCCNC(=O)C(C)Sc1nnnn1C(C)(C)C | 170593 | [C][O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | c17nnnn16.C2(=O)C5C.C6(C)(C)C.C3C4.CO3.N24.S57 |
O=C(Cc1ccc(NCc2ccco2)cc1)NCc1ccc(F)cc1 | 491100 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=N][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c18ccc6cc1.c19ccc(F)cc1.c17ccco1.O=C3C8.N46.C47.N35.C59 |
CC(C(=O)N1CCc2cccc(F)c21)n1nnc(-c2ccccc2)n1 | 1270374 | [C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Ring1][#Branch2][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O] | N13CCc2cccc(F)c21.n14nnc5n1.c15ccccc1.CC4C3=O |
CCCNC(=O)Cn1nc(CO)cc1-c1ccc(C)cc1 | 1127419 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | n14nc5cc16.c16ccc(C)cc1.C2(=O)C4.CCC3.N23.C5O |
CCC(C)C(C)Nc1cc(N)cc(S(N)(=O)=O)c1 | 572487 | [C][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][C][Branch1][C][N][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | c13cc(N)cc(S(N)(=O)=O)c1.CCC(C)C2C.N23 |
COc1ccc(C(NC(=O)c2ccc(OC)nn2)C2CC2)cc1 | 1178030 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][N][=N][Ring1][Branch2][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c15ccc9cc1.c17ccc4nn1.C689.C37=O.C18CC1.CO5.N36.O4C |
CCOC(=O)C1=C(C)OC(N)=C(C(N)=O)C1c1ccccc1 | 819620 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C1=C(C)OC(N)=C(C(N)=O)C14.c14ccccc1.CC3.O23 |
CCC(CC)N(CCO)C(=O)c1cccc(C)c1C | 571044 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c15cccc(C)c1C.CCC3CC.N234.C4CO.C25=O |
CC(C)N(CC(N)=O)C(=O)c1ccccc1NC(=O)c1ccsc1 | 1701587 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1] | c17ccccc16.c18ccsc1.C5C(N)=O.CC4C.N245.C27=O.C38=O.N36 |
COc1ccc(-c2nc3cc(N)ccc3n2C)cc1 | 39398 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][Ring1][P] | c15nc2cc(N)ccc2n1C.c14ccc5cc1.CO4 |
Cc1ccc(N)c(S(=O)(=O)NC(C)CO)c1C | 465703 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][O][=C][Ring1][#C][C] | Cc1ccc(N)c(S3(=O)=O)c1C.C2(C)CO.N23 |
Cc1cc(C)n(CC2CCCN2C(=O)c2c(C)[nH]c3ccccc23)n1 | 1869302 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][=Ring2][Ring1][Branch2] | c15c(C)[nH]c2ccccc12.Cc1cc(C)n6n1.C17CCCN14.C45=O.C67 |
CC(=O)Nc1ccc(NC(=O)c2cn3c(C)cccc3n2)cc1Cl | 233616 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][C][Branch1][C][C][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1][Cl] | c18cn2c(C)cccc2n1.c16ccc7cc1Cl.CC4=O.C58=O.N46.N57 |
Cc1cccc2nc(CNc3nc4ccccc4s3)cn12 | 39649 | [C][C][=C][C][=C][C][=N][C][Branch1][S][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][N][Ring2][Ring1][Ring2][Ring1][S] | Cc1cccc2nc7cn12.c16nc2ccccc2s1.C57.N56 |
Cn1cc(CN2CC3OCC(C(=O)NCc4cccnc4)C3C2)cn1 | 1514316 | [C][N][C][=C][Branch2][Ring1][#C][C][N][C][C][O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][Branch2] | N16CC2OCC8C2C1.Cn1cc9cn1.c1%10cccnc1.C58=O.C69.N57.C7%10 |
COC(=O)c1cccc(NC(=O)Cn2ccc(C(F)(F)F)n2)c1 | 283978 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c16cccc5c1.n17ccc8n1.C4(=O)C7.C8(F)(F)F.C36=O.CO3.N45 |
CCN(CC)C(=O)N1CCC(C(O)C(F)(F)F)CC1 | 1463317 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] | N13CCC6CC1.C6(O)C(F)(F)F.N245.C23=O.CC4.C5C |
Cc1nnc(SCC(=O)N2CCOCC2)s1 | 1326 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Ring1][#C] | Cc1nnc5s1.N13CCOCC1.C4C3=O.S45 |
O=C(Nc1ccccn1)C1CCCN1S(=O)(=O)c1cccs1 | 803823 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S3(=O)(=O)c1cccs1.c14ccccn1.C15CCCN13.O=C25.N24 |
Cc1cnn(C(=O)Cn2nc(C(F)F)c(Br)c2C)c1 | 62322 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][C][Branch1][C][Br][=C][Ring1][=Branch2][C][C][=Ring2][Ring1][C] | Cc1cnn(C(=O)C3)c1.n13nc4c(Br)c1C.C4(F)F |
CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 | 1813674 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCN7CC1.c18ccc(F)cc1.C7C5=O.C34=O.CC6.O36.N58 |
CCN(Cc1cnn(C)c1)S(=O)(=O)c1cc(F)ccc1C | 914803 | [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][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(F)ccc1C.c15cnn(C)c1.N234.CC2.C35 |
Cc1cc(N2C=NS(=O)(=O)c3cccnc32)ccc1Cl | 873563 | [C][C][=C][C][Branch2][Ring1][Branch1][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][N][=C][C][=C][Ring2][Ring1][C][Cl] | N14C=NS(=O)(=O)c2cccnc21.Cc1cc4ccc1Cl |
CSc1nsc(SCC(=O)Nc2cc(F)ccc2C)n1 | 1850091 | [C][S][C][=N][S][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][C] | c15cc(F)ccc1C.c16nsc7n1.C4C3=O.CS6.S47.N35 |
COc1cc(CN2CCc3nncn3CC2)cc(OC)c1O | 273459 | [C][O][C][=C][C][Branch1][S][C][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O] | N16CCc2nncn2CC1.c14cc7cc5c1O.CO4.C67.O5C |
CC(NC(=O)c1ccnc(N(C)C)c1)c1ccc2c(c1)OCCO2 | 519229 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c17ccc2c(c1)OCCO2.c16ccnc5c1.CC47.C36=O.N5(C)C.N34 |
CN1CCc2nc(NC(=O)c3ccco3)sc2C1 | 359152 | [C][N][C][C][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][Ring1][P] | CN1CCc2nc5sc2C1.c16ccco1.C46=O.N45 |
COC(=O)c1c(C(F)(F)F)cnc(OC)c1Cl | 442728 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl] | c14c5cnc3c1Cl.C5(F)(F)F.C24=O.CO2.O3C |
Cc1nc(C2CCCCCN2C(=O)Nc2cc(F)ccc2F)no1 | 1485845 | [C][C][=N][C][Branch2][Ring1][O][C][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=N][O][Ring2][Ring1][#Branch1] | C16CCCCCN13.c15cc(F)ccc1F.Cc1nc6no1.C34=O.N45 |
Cc1ccc(Cn2c(=O)oc3ccc(N)cc32)c(C)c1 | 554224 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | n14c(=O)oc2ccc(N)cc21.Cc1ccc5c(C)c1.C45 |
COc1ccc(F)cc1NC(=O)CC1CN(C(=O)OC(C)(C)C)C1 | 1447765 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] | c16ccc(F)cc17.C18CN4C1.C3(=O)C8.C5(C)(C)C.C24=O.CO6.N37.O25 |
COc1cccc(NC(=O)NCc2nn(C)c(=O)c3ccccc23)c1 | 1391245 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | c19nn(C)c(=O)c2ccccc12.c16cccc8c1.C45=O.CO6.N48.N57.C79 |
CN(Cc1nc(-c2cc3ccccc3o2)no1)C(=O)c1ccccc1 | 1309616 | [C][N][Branch2][Ring1][Branch2][C][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][O][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18cc2ccccc2o1.c17nc8no1.c16ccccc1.CN45.C46=O.C57 |
Cc1ccc(F)c(S(=O)(=O)N(C)Cc2ccsc2)c1 | 428899 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc(F)c(S4(=O)=O)c1.c15ccsc1.N34C.C35 |
Cc1ccc2nc3c(cc2c1)CN(CCCN1CCOCC1)C(=O)O3 | 1617993 | [C][C][=C][C][=C][N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1] | Cc1ccc2nc3c(cc2c1)CN5C(=O)O3.N14CCOCC1.C5CC4 |
O=C(Cc1ccc[nH]1)Nc1ccc(F)cc1OC(F)F | 1377175 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F] | c14ccc(F)cc13.c15ccc[nH]1.O=C2C5.O3C(F)F.N24 |
CN(Cc1c(F)cccc1Cl)C(=O)COc1ccccc1C#N | 175126 | [C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c16c(F)cccc1Cl.c14ccccc1C#N.C2(=O)C3.CN25.C56.O34 |
COc1ccc(OC)c(C(O)CNC(=O)c2sccc2C)c1 | 416705 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc5c8c1.c17sccc1C.C8(O)C6.C37=O.CO4.O5C.N36 |
Cc1cccnc1CNC(=O)Nc1cc(Cl)ccc1N(C)C | 1158269 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] | c15cc(Cl)ccc16.Cc1cccnc17.C23=O.N6(C)C.C47.N24.N35 |
CCN(CC)C(=O)CN(C)C(=O)c1ccc(N)cc1 | 494819 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | c17ccc(N)cc1.C2(=O)C6.N245.N36C.C37=O.CC4.C5C |
Cc1noc(C)c1C(=O)OCc1nc2c(C)cccc2c(=O)[nH]1 | 1604051 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][Ring1][N] | c16nc2c(C)cccc2c(=O)[nH]1.Cc1noc(C)c15.C35=O.O34.C46 |
CC(C)C(C)NC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 | 293189 | [C][C][Branch1][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | C16CCN4CC1.c17ccc(F)cc1.CC(C)C5C.C36=O.C47=O.N35 |
Cc1cccc(Nc2nc3nonc3n3c(C)nnc23)c1C | 2426 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=N][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C] | c14nc2nonc2n2c(C)nnc12.Cc1cccc5c1C.N45 |
Cc1csc(-c2cccc(NC(=O)NCc3ccccn3)c2)n1 | 1869061 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c19cccc7c1.Cc1csc9n1.c18ccccn1.C45=O.N47.N56.C68 |
O=C(CNC(=O)c1ccc2ncnn2c1)Nc1ccc2c(c1)CCC2 | 1172714 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][=C][C][=N][C][=N][N][Ring1][Branch1][C][=Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c17ccc2ncnn2c1.c16ccc2c(c1)CCC2.O=C3C5.C47=O.N45.N36 |
O=C1CC(c2ccc(F)cc2)Cc2nc(N3CCOCC3)ncc21 | 5657 | [O][=C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][Ring2][Ring1][#Branch1] | O=C1CC5Cc2nc4ncc21.c15ccc(F)cc1.N14CCOCC1 |
CC(c1ccco1)N(C)C(=O)Nc1ccc(F)cc1 | 1231629 | [C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccco1.CC46.N24C.C23=O.N35 |
COC(=O)c1cc2n(n1)CCN(C(=O)c1ccc(C)[nH]c1=O)C2 | 1856721 | [C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][NH1][C][Ring1][#Branch1][=O][C][Ring1][P] | c15cc2n(n1)CCN4C2.c16ccc(C)[nH]c1=O.C35=O.C46=O.CO3 |
O=S(=O)(c1ccc(F)cc1F)N1CCSc2ccncc21 | 1219101 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1][Ring1][#Branch2] | O=S3(=O)c1ccc(F)cc1F.N13CCSc2ccncc21 |
CCNC(=O)c1cccc(NC(=O)c2cc(C)no2)c1 | 266304 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.c17cc(C)no1.C38=O.C47=O.CC5.N35.N46 |
O=C(Cn1c(=O)cnc2ccccc21)NCCc1ccccc1 | 160352 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | n15c(=O)cnc2ccccc21.c16ccccc1.O=C3C5.C4C6.N34 |
Cc1cnc2n(c1=O)CC(C(=O)Nc1ccon1)CS2 | 1283633 | [C][C][=C][N][=C][N][Branch1][Branch1][C][Ring1][=Branch1][=O][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][C][S][Ring1][S] | Cc1cnc2n(c1=O)CC5CS2.c14ccon1.C35=O.N34 |
Cc1noc(C)c1C(C)NC(=O)c1sccc1OC(F)F | 966677 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][F][F] | Cc1noc(C)c16.c15sccc13.O3C(F)F.C46C.C25=O.N24 |
COc1cc(Cl)ccc1CNC(=O)Nc1cn[nH]c1 | 950808 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1] | c14cc(Cl)ccc17.c16cn[nH]c1.C23=O.CO4.C57.N25.N36 |
O=C(CNC(=O)c1ccc2cc[nH]c2n1)NCc1cccnc1 | 1168235 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c17ccc2cc[nH]c2n1.c18cccnc1.O=C3C5.C47=O.N45.N36.C68 |
O=C(CCCNC(=O)c1ccsc1)Nc1ccc2c(c1)COC2 | 1407935 | [O][=C][Branch1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c16ccc2c(c1)COC2.O=C3CCC5.c17ccsc1.C47=O.N45.N36 |
Cc1nn(-c2ccccc2)c(C)c1C(=O)N(C)c1ccccc1 | 247678 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nn6c(C)c15.c16ccccc1.c14ccccc1.C35=O.N34C |
COc1ccc(F)c(NC(=O)Cn2ncc3ccccc32)c1 | 1304864 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring2] | n17ncc2ccccc21.c15ccc(F)c6c1.C4(=O)C7.CO5.N46 |
O=C(c1cc2occc2[nH]1)N1CCC(OCc2ccccc2F)CC1 | 1422211 | [O][=C][Branch1][=N][C][=C][C][O][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | c16cc2occc2[nH]1.N13CCC5CC1.c17ccccc1F.O=C36.O45.C47 |
Cc1cc(C)n(NC(=O)c2cc3ccccc3s2)c(=O)c1 | 917593 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2] | Cc1cc(C)n(NC4=O)c(=O)c1.c14cc2ccccc2s1 |
CN(Cc1cnn(C)c1)C(=O)COc1ccc(-c2ccccc2)cc1 | 1189586 | [C][N][Branch1][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] | c15ccc8cc1.c17cnn(C)c1.c18ccccc1.C3(=O)C4.CN36.C67.O45 |
NC(=O)c1ccc(CNc2ncnc3c2oc2ccccc23)cc1 | 1936128 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c15ncnc2c1oc1ccccc12.c16ccc7cc1.NC6=O.C47.N45 |
CCN1CCC2(CCN(C(=O)c3cnccn3)CC2)C1=O | 1750398 | [C][C][N][C][C][C][Branch2][Ring1][=Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][C][Ring2][Ring1][C][=O] | N16CCC2(CCN4CC2)C1=O.c15cnccn1.C45=O.CC6 |
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