SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CNC(=O)NCC(=O)N1CCc2ccccc2CC1 | 1337256 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O] | N15CCc2ccccc2CC1.C6C5=O.C34=O.CN3.N46 |
CCCS(=O)(=O)N1CCCC(C(=O)NCc2ccco2)C1 | 15148 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C] | N15CCCC6C1.CCCS5(=O)=O.c17ccco1.C36=O.N34.C47 |
CCCOc1ccccc1OCC(=O)N1CCC(C)CC1 | 1858432 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccccc16.N12CCC(C)CC1.C4C2=O.CCC3.O35.O46 |
COc1ccc(C(=O)Cn2c3ccccc3n3ncnc23)cc1 | 21696 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | n16c2ccccc2n2ncnc12.c14ccc5cc1.C5(=O)C6.CO4 |
CC(NC(=O)c1cccc(-c2ccoc2)c1)c1nc2ccccc2[nH]1 | 1339174 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15cccc7c1.c17ccoc1.CC46.C35=O.N34 |
CCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOC)cc21 | 448565 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][=C][Ring1][=C][Ring1][P] | N17CCc2ccc8cc21.CCS7(=O)=O.C34=O.C6C5.N38.N46.O5C |
Nc1nc(-c2ccccc2)ccc1C(=O)N1CCOCC1 | 1138712 | [N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Nc1nc5ccc14.c15ccccc1.N13CCOCC1.C34=O |
O=C(c1ccoc1)N1CCN(C(=O)c2ccoc2)CC1 | 380456 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.c15ccoc1.c16ccoc1.O=C35.C46=O |
CC(=O)c1ccc(NC(=O)Cn2nnc3ccccc3c2=O)cc1C | 1373329 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1][C] | n17nnc2ccccc2c1=O.c16ccc5cc1C.C4(=O)C7.CC6=O.N45 |
Cc1c(C(=O)N2CCC(C(=O)c3ccc(O)cc3)CC2)cnn1C | 1537886 | [C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=N][N][Ring2][Ring1][=Branch1][C] | Cc1c6cnn1C.N14CCC5CC1.c17ccc(O)cc1.C46=O.C57=O |
COC(=O)c1cc(CNC(=O)c2ccnc(SC)c2)oc1C | 1541914 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][S][C][=C][Ring1][Branch2][O][C][=Ring1][P][C] | c16cc8oc1C.c17ccnc9c1.C36=O.C47=O.CO3.C58.N45.S9C |
COc1ccc(-c2cc(C(C)C)nc(N)n2)c(OC)c1C | 975712 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][Branch1][C][N][=N][Ring1][#Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][C] | c13ccc6c4c1C.c16cc5nc(N)n1.C5(C)C.CO3.O4C |
Cc1cccc2cc(C(=O)N(C)Cc3n[nH]c4c3CCCC4)n(C)c12 | 1922417 | [C][C][=C][C][=C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1cccc2cc7n(C)c12.c18n[nH]c2c1CCCC2.C57=O.N56C.C68 |
CCOC(=O)C1CCCN(C(=O)c2ccc(F)cc2)C1 | 837 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][#C] | C16CCCN4C1.c17ccc(F)cc1.C36=O.C47=O.CC5.O35 |
CC1CCc2c(sc3ncn(CC(=O)N4CCCCC4)c(=O)c23)C1 | 8724 | [C][C][C][C][C][=C][Branch2][Ring1][#C][S][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=Ring1][S][C][Ring2][Ring1][#Branch1] | CC1CCc2c(sc3ncn6c(=O)c23)C1.N15CCCCC1.C6C5=O |
CNC(=O)NCC(=O)Nc1ccc(Nc2ccccc2)cc1 | 1335899 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N] | c17ccc8cc1.c19ccccc1.C6C5=O.C34=O.CN3.N46.N57.N89 |
Cc1ccc2c(cnn2CCC(=O)NCC(=O)N2CCCC2)c1 | 781466 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][N][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc2c(cnn26)c1.C6CC3=O.N14CCCC1.C5C4=O.N35 |
Cc1cccc(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)c1 | 696671 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c17nc8no1.c18ccncc1.N15CC7C1.C56=O |
Cc1ccc(C(=O)CCCC(=O)N2CCc3ccccc32)cc1 | 714031 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N14CCc2ccccc21.C5(=O)CCCC4=O.Cc1ccc5cc1 |
Cc1ccc(-c2ocnc2C(=O)Nc2ccccc2F)o1 | 1812818 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring2][Ring1][Ring2] | c14ccccc1F.Cc1ccc6o1.c16ocnc15.C35=O.N34 |
Cn1nnnc1SCCC(=O)Nc1ccc(F)c(C(N)=O)c1 | 645633 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | c14ccc(F)c5c1.Cn1nnnc16.C3CC2=O.C5(N)=O.S36.N24 |
O=C(Nc1cccc(Cl)c1)N(Cc1ccco1)CC1CCCO1 | 16937 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | c16cccc(Cl)c1.c18ccco1.C17CCCO1.O=C23.N345.N26.C48.C57 |
CC(C)c1noc(CCNC(=O)Nc2ccccc2F)n1 | 927965 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring2][Ring1][C] | c16ccccc1F.c17noc8n1.CC7C.C8C5.C34=O.N35.N46 |
Cc1ccc(S(=O)(=O)NCCC2(C)C3CCC2(C)C(=O)C3)cc1 | 31695 | [C][C][=C][C][=C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)cc1.C16(C)C2CCC1(C)C(=O)C2.C4C6.N45 |
Cc1cc(CN2CCN(c3cc(NCC4CC4)ncn3)CC2)on1 | 1908972 | [C][C][C][=C][Branch2][Ring1][=C][C][N][C][C][N][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][O][C][C][Ring1][P][O][N][=Ring2][Ring1][#Branch1] | N15CCN7CC1.c17cc8ncn1.Cc1cc9on1.C1%10CC1.C59.N68.C6%10 |
Cc1nc2sccn2c(=O)c1S(=O)(=O)NCc1cccnc1 | 1776198 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2sccn2c(=O)c1S4(=O)=O.c15cccnc1.N34.C35 |
Cn1ccnc(NC(=O)NCc2cc(F)ccc2F)c1=O | 1548051 | [C][N][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1][=O] | Cn1ccnc6c1=O.c17cc(F)ccc1F.C34=O.N36.N45.C57 |
CCS(=O)(=O)c1ccc(NC(=O)NCc2ccccc2F)cc1 | 588089 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C] | CCS(=O)(=O)c1ccc6cc1.c17ccccc1F.C34=O.N36.N45.C57 |
Cc1ccc(C(C)NC(=O)Cn2cncn2)s1 | 665407 | [C][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=N][Ring1][Branch1][S][Ring1][S] | Cc1ccc6s1.n15cncn1.C3(=O)C5.C46C.N34 |
O=C(CCNC(=O)c1ccccc1F)NCc1cc(C2CC2)[nH]n1 | 755011 | [O][=C][Branch1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2] | c17ccccc1F.c18cc9[nH]n1.O=C3CC5.C47=O.C19CC1.N45.N36.C68 |
CSc1nn(-c2ccccc2)cc1C(=O)N1CCCCC1 | 11405 | [C][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | c16nn5cc14.c15ccccc1.N13CCCCC1.C34=O.CS6 |
CC1(C)CN(C(=O)Cc2ccc(F)c(Br)c2)CCO1 | 1158238 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][C][O][Ring2][Ring1][C] | CC1(C)CN3CCO1.c14ccc(F)c(Br)c1.C3(=O)C4 |
C=C(C)n1c(=O)n(C2CCCCC2O)c2ccccc21 | 1854872 | [C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | C=C(C)n1c(=O)n3c2ccccc21.C13CCCCC1O |
NC(=O)c1ccc(NC(=O)C2CCN(CC(F)(F)F)CC2)cc1 | 444209 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc5cc1.C16CCN4CC1.C4C(F)(F)F.NC7=O.C36=O.N35 |
O=C(C1CC=CCC1)N1CCC(Oc2ncccn2)CC1 | 1396475 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.C16CC=CCC1.c14ncccn1.O=C36.O45 |
Cc1ccc(SCCNC(=O)c2cccc(NC(N)=O)c2)cc1 | 1614829 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc9cc1.c18cccc7c1.C6C5.C38=O.C4(N)=O.S69.N35.N47 |
CC(C)CC(NC(=O)c1ccccn1)C(=O)N(C)C | 534388 | [C][C][Branch1][C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C] | CC(C)CC4C3=O.c15ccccn1.C25=O.N3(C)C.N24 |
CCc1nn2c(=O)cc(C3CC(=O)N(C)C3)[nH]c2c1-c1ccccc1 | 307627 | [C][C][C][=N][N][C][=Branch1][C][=O][C][=C][Branch1][=C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][NH1][C][Ring1][=C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nn2c(=O)cc5[nH]c2c16.C15CC(=O)N(C)C1.c16ccccc1.CC4 |
Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NCCNc1cnccn1 | 520060 | [C][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1] | Cc1cc2c(o1)CC(C)(C)CC2N3.c17cnccn1.C34=O.C5C6.N45.N67 |
Cc1c(C(=O)N2CCCC2)sc2nc3n(c(=O)c12)CCCCC3 | 1791907 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][C][N][=C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Ring1][P][=Ring1][#Branch1][C][C][C][C][C][Ring1][#Branch2] | Cc1c5sc2nc3n(c(=O)c12)CCCCC3.N14CCCC1.C45=O |
CSc1ncccc1C(=O)NC1CCCC(C)C1 | 423432 | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | c15ncccc14.C13CCCC(C)C1.C24=O.CS5.N23 |
CCOCC(=O)NC(C)c1ccc(OC(F)(F)F)cc1 | 992006 | [C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | c17ccc5cc1.O5C(F)(F)F.C4C2=O.C67C.CC3.O34.N26 |
O=C(NC1CCN(c2c(F)cccc2F)C1=O)C1CCCCC1 | 1307038 | [O][=C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=O][C][C][C][C][C][C][Ring1][=Branch1] | c16c(F)cccc1F.C14CCN6C1=O.C15CCCCC1.O=C35.N34 |
COc1ccc(C(=O)NCC(O)c2cccs2)cc1OC | 1838489 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P][O][C] | c14ccc7cc15.c18cccs1.C6C8O.C37=O.CO4.N36.O5C |
Cc1nc(CCOc2ccc(F)cc2)sc1C(C)(C)O | 1242566 | [C][C][N][=C][Branch1][#C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][C][=Ring1][#C][C][Branch1][C][C][Branch1][C][C][O] | Cc1nc5sc16.c14ccc(F)cc1.C6(C)(C)O.C5C3.O34 |
Cc1cc(NC(=O)CNC(=O)NCC(C)C)ccc1Br | 1065334 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][C][Br] | Cc1cc7ccc1Br.C2(=O)C5.C6C(C)C.C34=O.N27.N35.N46 |
CC1(C(=O)N2CCC(NC(=O)c3ccc[nH]3)CC2)CC1(Cl)Cl | 815695 | [C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C][C][C][Ring2][Ring1][Ring1][Branch1][C][Cl][Cl] | N14CCC6CC1.CC18CC1(Cl)Cl.c17ccc[nH]1.C48=O.C57=O.N56 |
CCOC(=O)c1cc(-c2cccc(N)c2)nn1-c1ccccn1 | 1259504 | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=N][N][Ring1][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cc7nn16.c17cccc(N)c1.c16ccccn1.C35=O.CC4.O34 |
COc1ccc(C(=O)OCc2nc3ccccc3s2)cn1 | 290812 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | c18nc2ccccc2s1.c16ccc7cn1.C47=O.CO6.O45.C58 |
CC(C)N(C)S(=O)(=O)NCC1CCN(c2ccccc2)C1 | 601673 | [C][C][Branch1][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | N3(C)S(=O)(=O)N4.C16CCN5C1.c15ccccc1.CC3C.C46 |
CC(C)CN(CC(N)=O)C(=O)c1ccc(Br)c(N)c1 | 524414 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][N][=C][Ring1][Branch2] | c15ccc(Br)c(N)c1.CC(C)C3.C4C(N)=O.N234.C25=O |
Cc1cnn(CC(=O)N2CCN(Cc3cscn3)CC2)c1 | 777913 | [C][C][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][N][C][=Ring2][Ring1][Ring2] | N14CCN5CC1.Cc1cnn6c1.c17cscn1.C6C4=O.C57 |
COc1ccc2nc(C(=O)NCc3ccc(OC(C)C)cc3)cn2n1 | 1573613 | [C][O][C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#Branch1] | c16ccc2nc9cn2n1.c1%10ccc7cc1.C49=O.C5(C)C.CO6.N48.C8%10.O57 |
COc1ccc(C)cc1NC1=Nc2cc(N)ccc2OC1 | 1085890 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O] | N4C1=Nc2cc(N)ccc2OC1.c13ccc(C)cc14.CO3 |
CC(C)(C#N)C(=O)N1CCCC(C(=O)NCC2CC2)C1 | 662471 | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][=N] | CC(C)(C#N)C3=O.N13CCCC6C1.C46=O.C17CC1.N45.C57 |
COC(=O)CNC(=O)c1sc(-c2ccccc2)nc1C | 1606159 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C] | c16sc7nc1C.c17ccccc1.C3(=O)C5.C46=O.CO3.N45 |
CCc1nn2c(CO)c(-c3ccc(Cl)cc3)nc2s1 | 844360 | [C][C][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][=C][S][Ring1][P] | c14nn2c5c6nc2s1.c16ccc(Cl)cc1.CC4.C5O |
Cc1c(CNC(=O)Nc2cc(-c3ccccc3)on2)cnn1C | 1906181 | [C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=N][N][Ring2][Ring1][Branch1][C] | Cc1c8cnn1C.c17cc9on1.c19ccccc1.C45=O.C68.N46.N57 |
C=CCNC(=O)c1ccc(NC(=O)c2cc3ccccc3n2C)cc1 | 764185 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Ring1] | c18cc2ccccc2n1C.c19ccc7cc1.C=CC6.C49=O.C58=O.N46.N57 |
Cc1ccc(S(=O)(=O)NC2CCN(c3nccs3)CC2)cc1 | 1499176 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)cc1.C16CCN5CC1.c15nccs1.N46 |
CCOc1cc(C)nc(N2CCN(C(=O)C3CCOCC3)CC2)n1 | 938455 | [C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Branch1] | c16cc(C)nc7n1.N17CCN4CC1.C18CCOCC1.C48=O.CC5.O56 |
COc1ccc(Cl)cc1CNC(=O)N1CCOCC1C | 627078 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C] | c14ccc(Cl)cc16.N13CCOCC1C.C23=O.CO4.C56.N25 |
CCOc1cc(CO)ccc1OCc1ccc(C#N)cc1 | 322166 | [C][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14cc6ccc15.c17ccc(C#N)cc1.CC2.O24.C6O.O35.C37 |
Cc1cccc(C(=O)Nc2cccc(CN3CC(C)OC(C)C3)c2)n1 | 1183623 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][#C][=N][Ring2][Ring1][Branch2] | N15CC(C)OC(C)C1.Cc1cccc7n1.c16cccc8c1.C47=O.N46.C58 |
CCOCCCNC(=O)c1nnn(-c2ccccc2)n1 | 1081432 | [C][C][O][C][C][C][N][C][=Branch1][C][=O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O] | c17nnn8n1.c18ccccc1.C5CC6.C37=O.CC4.O45.N36 |
CCn1cc(C(=O)NCC(C)Cn2cccn2)cn1 | 1040418 | [C][C][N][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=N][Ring1][P] | n16cc5cn1.C4C(C)C7.n17cccn1.C35=O.CC6.N34 |
CC(NCC1CCCO1)C(=O)c1ccc2c(c1)CCCN2 | 973320 | [C][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1] | c15ccc2c(c1)CCCN2.CC3C5=O.C16CCCO1.N34.C46 |
COc1ccc(S(=O)(=O)N(C)C)cc1C(=O)NC1CCCCC1 | 290021 | [C][O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | c13ccc(S4(=O)=O)cc16.C15CCCCC1.N4(C)C.C26=O.CO3.N25 |
CNC(=O)c1cc(C)ccc1NC(=O)CC(C)CC(C)C | 1185639 | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C] | C3(=O)CC(C)CC(C)C.c15cc(C)ccc14.C25=O.CN2.N34 |
CN(C)C(=O)CN(C)C(=O)c1cnn(-c2cccc(Cl)c2)c1 | 759714 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N] | c17cccc(Cl)c1.c16cnn7c1.C3(=O)C5.CN3C.N45C.C46=O |
CC(CO)N(C)c1ccc2nnc(-c3ccccc3)n2n1 | 1364648 | [C][C][Branch1][Ring1][C][O][N][Branch1][C][C][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][#C] | c15ccc2nnc6n2n1.c16ccccc1.CC4CO.N45C |
C#CC(C)(CC)NC(=O)c1cc2ncc(Br)cn2n1 | 1589802 | [C][#C][C][Branch1][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][=C][C][Branch1][C][Br][=C][N][Ring1][#Branch1][N][=Ring1][#Branch2] | c15cc2ncc(Br)cn2n1.C#CC4(C)CC.C35=O.N34 |
O=C(CCOc1cccc(Br)c1)NCc1cccs1 | 1808209 | [O][=C][Branch1][#C][C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][C][C][=C][C][=C][S][Ring1][Branch1] | c14cccc(Br)c1.O=C2CC3.c16cccs1.O34.N25.C56 |
CCn1cc(C(=O)Nc2c(-c3ccccc3)nc3c(C)cccn23)cn1 | 1062147 | [C][C][N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][S][Ring1][#Branch1][C][=N][Ring2][Ring1][Branch2] | c15c8nc2c(C)cccn12.n17cc6cn1.c18ccccc1.C46=O.CC7.N45 |
COCCCNC(=O)NC(C)c1cnn(C)c1C | 633804 | [C][O][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] | c17cnn(C)c1C.C4CC5.C23=O.C67C.CO4.N25.N36 |
Cc1nn(-c2ccccc2)nc1C(=O)N1CCCc2ccc(F)cc21 | 519409 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2ccc(F)cc21.Cc1nn5nc14.c15ccccc1.C34=O |
O=C(Nc1cccc(F)c1)N1CCCC(c2nnc3n2CCC3)C1 | 1349835 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][Ring1][=C] | c17nnc2n1CCC2.c16cccc(F)c1.N15CCCC7C1.O=C45.N46 |
COc1cccc(-c2[nH]ncc2C(=O)NC2CCC(C)CC2)c1 | 1024095 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][NH1][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c14cccc7c1.C15CCC(C)CC1.c17[nH]ncc16.C36=O.CO4.N35 |
Cn1cnnc1CNC(=O)c1ccc2c(c1)CCN2 | 499325 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1] | c15ccc2c(c1)CCN2.Cn1cnnc16.C35=O.C46.N34 |
O=C(NCc1ccncc1)C1CCN(c2ccc(Cl)cc2)C1=O | 741934 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O] | C15CCN7C1=O.c17ccc(Cl)cc1.c16ccncc1.O=C35.N34.C46 |
CC1CCN(C(=O)c2cc(-c3ccco3)on2)CC1 | 83172 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][N][=Ring1][#Branch2][C][C][Ring2][Ring1][C] | CC1CCN4CC1.c15cc6on1.c16ccco1.C45=O |
COc1ccc(C(=O)Nc2ccc(C#N)cn2)cc1 | 729206 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][=C][Ring1][P] | c15ccc(C#N)cn1.c14ccc6cc1.C36=O.CO4.N35 |
Cc1cc(C(=O)N2CCC(Nc3cccnc3)CC2)c(C)s1 | 939559 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Branch1][C][C][S][Ring2][Ring1][Branch1] | Cc1cc7c(C)s1.N14CCC6CC1.c15cccnc1.C47=O.N56 |
CC(=O)N1CCC(c2nc3ccc(F)cc3cc2C(N)=O)CC1 | 224693 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][Branch1][C][N][=O][C][C][Ring2][Ring1][Ring2] | c16nc2ccc(F)cc2cc15.N14CCC6CC1.CC4=O.C5(N)=O |
Cc1cccc(C(C)NS(=O)(=O)c2cccc3nonc23)c1 | 431447 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][O][N][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1cccc2nonc12.Cc1cccc6c1.C46C.N45 |
COc1cc(S(=O)(=O)NCc2ccncc2)ccc1Cl | 21928 | [C][O][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][Cl] | c13cc(S5(=O)=O)ccc1Cl.c16ccncc1.CO3.N45.C46 |
CC1CN(C(C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)CCO1 | 370463 | [C][C][C][N][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Branch1] | c16ccc2[nH]c(=O)[nH]c2c1.CC1CN5CCO1.C5(C)C4=O.N46 |
COc1ccc(S(=O)(=O)N(C)CCC(F)(F)F)c(C)c1 | 1576016 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=C][Ring2][Ring1][C] | c12ccc(S4(=O)=O)c(C)c1.C3CC(F)(F)F.N34C.CO2 |
O=C(N=c1[nH]c2ccccc2[nH]1)C1(n2cnnn2)CCCCC1 | 1637377 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O] | O=C3N=c1[nH]c2ccccc2[nH]1.C134CCCCC1.n14cnnn1 |
CCn1c(C2CCN(C(=O)NC(C)C)C2)nc2cccnc21 | 1574552 | [C][C][N][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Ring1][O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16c7nc2cccnc21.C17CCN3C1.C34=O.C5(C)C.CC6.N45 |
CC(=O)c1c(C)[nH]c(C(=O)OCc2cn3cccc(C)c3n2)c1C | 197901 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][C] | c18cn2cccc(C)c2n1.c17c(C)[nH]c6c1C.CC7=O.C46=O.O45.C58 |
CC1c2cccn2CCN1C(=O)COc1ccccc1C#N | 412719 | [C][C][C][=C][C][=C][N][Ring1][Branch1][C][C][N][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | CC1c2cccn2CCN13.c15ccccc1C#N.C3(=O)C4.O45 |
CCN(C)S(=O)(=O)c1cc(Cl)ccc1Cl | 1053692 | [C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | S3(=O)(=O)c1cc(Cl)ccc1Cl.N23C.CC2 |
Cc1ccc(C)c(-n2c(C)nnc2SCC(=O)Nc2cn[nH]c2)c1 | 1057475 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][#Branch1] | Cc1ccc(C)c6c1.n16c7nnc1C.c15cn[nH]c1.C4C3=O.S47.N35 |
Cn1ccc(NC(=O)NCCSc2ccccc2)n1 | 984550 | [C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cn1ccc7n1.c18ccccc1.C34=O.C5C6.N37.N45.S68 |
Cc1cc(NC(=O)CCNS(=O)(=O)c2cn(C)c(C)n2)[nH]n1 | 810778 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][C][=N][Ring1][#Branch1][NH1][N][=Ring2][Ring1][Branch1] | S5(=O)(=O)c1cn(C)c(C)n1.Cc1cc6[nH]n1.C3(=O)CC4.N36.N45 |
CCCn1ncc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)c1C | 1402801 | [C][C][C][N][N][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Ring2][C] | n18ncc7c1C.N14CCN5CC1.c16ccc[nH]1.CCC8.C47=O.C56=O |
Cc1cc(NC(=O)c2cc(Cl)ccc2-n2cnnn2)n(C)n1 | 563185 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][Branch1] | c15cc(Cl)ccc16.Cc1cc4n(C)n1.n16cnnn1.C35=O.N34 |
CCOc1ccc(C2=CCN(C(=O)CNC(=O)C(C)(C)C)CC2)cc1 | 1416658 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][=C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16ccc(C2=CCN3CC2)cc1.C4(=O)C(C)(C)C.C3(=O)C7.CC5.O56.N47 |
Cc1nc(C)c(CNCC(C)(C)c2ccccc2F)s1 | 1130069 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][C][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring2][Ring1][Ring1] | Cc1nc(C)c5s1.c16ccccc1F.C4C6(C)C.C35.N34 |
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