SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCCN(CC1COc2ccccc2O1)C(=O)c1coc(C2CC2)n1 | 1552540 | [C][C][C][N][Branch1][S][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | C17COc2ccccc2O1.c16coc8n1.CCC4.N345.C36=O.C18CC1.C57 |
Cn1cnc(S(=O)(=O)NCCn2ccnc2-c2ncccn2)c1 | 1525752 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cn1cnc(S4(=O)=O)c1.n15ccnc16.c16ncccn1.C3C5.N34 |
CCOC(=O)C1CCCN(C(=O)NCc2ccc(C)c(F)c2)C1 | 1631177 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring2][Ring1][C] | c19ccc(C)c(F)c1.C18CCCN4C1.C38=O.C45=O.CC6.O36.N57.C79 |
O=C(Nc1ncn(CC(=O)N2CCCCCC2)n1)c1ccccc1 | 940339 | [O][=C][Branch2][Ring1][=Branch2][N][C][N][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][N][=Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N14CCCCCC1.c15ncn7n1.c16ccccc1.C7C4=O.O=C36.N35 |
COc1ccc(OC)c(C(=O)c2ccc(OC)c(N)c2)c1 | 426492 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][N][=C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c13ccc4c6c1.c17ccc5c(N)c1.C67=O.CO3.O4C.O5C |
COc1ccc(CN(C)C(=O)c2cc(C)n(C(C)C)c2C)c(OC)c1 | 1602480 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc9c5c1.c17cc(C)n8c1C.N36C.C37=O.C8(C)C.CO4.C69.O5C |
Cc1nn(CC(=O)NC2CCCNC2=O)c(C)c1Cl | 698955 | [C][C][=N][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O][C][Branch1][C][C][=C][Ring1][P][Cl] | Cc1nn5c(C)c1Cl.C14CCCNC1=O.C5C3=O.N34 |
CCSc1ccccc1C(=O)NCCC(O)c1cc(C)oc1C | 1727107 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] | c17ccccc15.c16cc(C)oc1C.C3CC6O.C25=O.CC4.S47.N23 |
CCN(Cc1cccc(F)c1)C(=O)c1ccc(N(C)CC(C)C)nc1 | 813694 | [C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][Branch1][C][C][C][C][Branch1][C][C][C][N][=C][Ring1][N] | c18cccc(F)c1.c17ccc6nc1.C5C(C)C.N234.C27=O.N56C.CC3.C48 |
Cc1nn(C)c(C)c1CCC(=O)Nc1cccc(Br)c1 | 246285 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | Cc1nn(C)c(C)c14.c13cccc(Br)c1.C4CC2=O.N23 |
COc1ccc(C2CCCN2C(=O)Cc2ccc(C)nc2)c(OC)c1 | 1655278 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c14ccc7c5c1.c16ccc(C)nc1.C17CCCN13.C3(=O)C6.CO4.O5C |
Cc1cc(N2CCCC(c3ncc(C(=O)N(C)C)c(C)n3)C2)ncn1 | 1028612 | [C][C][=C][C][Branch2][Ring2][Ring1][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][=N][Ring1][N][C][Ring2][Ring1][C][=N][C][=N][Ring2][Ring1][Branch2] | c17ncc6c(C)n1.Cc1cc5ncn1.N15CCCC7C1.C46=O.N4(C)C |
COCCOc1cccc(NC(=O)c2cc(C)n(C3CC3)c2C)c1 | 1675204 | [C][O][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | c19cc(C)n%10c1C.c17cccc8c1.C5C6.C49=O.C1%10CC1.CO5.O67.N48 |
COC1CCCC(OC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)C1 | 1085754 | [C][O][C][C][C][C][C][Branch2][Ring1][=Branch2][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring2][Ring1][=Branch1] | n17c(=O)[nH]c2ccccc2c1=O.C15CCCC6C1.C4(=O)C7.CO5.O46 |
Cc1ccc(-c2cc(C(=O)NCC3CC3)n[nH]2)s1 | 421800 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=N][NH1][Ring1][N][S][Ring1][P] | Cc1ccc8s1.c18cc6n[nH]1.C46=O.C17CC1.N45.C57 |
CCN1CC(C(=O)Nc2ccc(Oc3cccnc3)c(C)c2)CC1=O | 782114 | [C][C][N][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O] | c17ccc5c(C)c1.N19CC8CC1=O.c16cccnc1.C48=O.CC9.N47.O56 |
COCCOC1CCN(C(=O)c2cccnc2)C1Cc1cccnc1 | 1512387 | [C][O][C][C][O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | C16CCN3C18.c17cccnc1.c19cccnc1.C4C5.C37=O.CO4.O56.C89 |
O=C(CCC1CCCO1)Oc1cccc(C(=O)NC2CC2)c1 | 621757 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c15cccc7c1.O=C3CC8.C18CCCO1.C47=O.C16CC1.O35.N46 |
CC(CO)N(C)C(=O)NC1CC(=O)N(C)C1c1ccc(Cl)cc1 | 1429951 | [C][C][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | C15CC(=O)N(C)C16.c16ccc(Cl)cc1.CC4CO.N24C.C23=O.N35 |
Cn1cc(C(O)CNC(=O)Nc2cccc(Cl)c2)c2ccccc21 | 1521068 | [C][N][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | Cn1cc7c2ccccc21.c16cccc(Cl)c1.C7(O)C5.C34=O.N35.N46 |
Cc1ccc(N2CCN(C(=O)c3cccc(C)c3Cl)CC2=O)cc1 | 1897466 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][C][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | N16CCN4CC1=O.c15cccc(C)c1Cl.Cc1ccc6cc1.C45=O |
Cc1noc(C)c1CC(=O)Nc1cc2c(cc1Cl)NC(=O)CO2 | 449479 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][N][C][=Branch1][C][=O][C][O][Ring1][#Branch2] | c14cc2c(cc1Cl)NC(=O)CO2.Cc1noc(C)c15.C5C3=O.N34 |
Cc1noc(C)c1C(C)C(=O)Nc1ccccc1C#N | 1124635 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c13ccccc1C#N.Cc1noc(C)c14.C4(C)C2=O.N23 |
CC1CCCCC1NC(=O)Cn1cnc2ccsc2c1=O | 1810674 | [C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n15cnc2ccsc2c1=O.CC1CCCCC14.C3(=O)C5.N34 |
Cc1ccc(-c2nc(CNC(=O)c3c(C)noc3C)cs2)cc1 | 138180 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][S][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c16c(C)noc1C.c18nc7cs1.C46=O.C57.N45 |
Cn1cccc1C(=O)NCC1(N2CCOCC2)CCCCC1 | 929832 | [C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][C][C][Ring1][N] | C157CCCCC1.Cn1cccc16.N15CCOCC1.C36=O.N34.C47 |
CC(CC1CCCC1)C(=O)NCCN1CCOCC1 | 1073881 | [C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | CC(C5)C2=O.N14CCOCC1.C15CCCC1.C3C4.N23 |
COc1ccc(-c2nc(NC(=O)C(C)(C)C)n[nH]2)cc1 | 962236 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=N][NH1][Ring1][N][C][=C][Ring2][Ring1][C] | c14ccc6cc1.c16nc5n[nH]1.C3(=O)C(C)(C)C.CO4.N35 |
CC1CCN(C(=O)CN2CCN(c3ccc(Cl)cc3)C2=O)CC1 | 1660705 | [C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][=Branch1] | CC1CCN4CC1.N15CCN6C1=O.c16ccc(Cl)cc1.C4(=O)C5 |
Cc1n[nH]c(C2CCCCN2C(=O)OC(C)(C)C)n1 | 1098383 | [C][C][=N][NH1][C][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | C16CCCCN14.Cc1n[nH]c6n1.C5(C)(C)C.C34=O.O35 |
Cc1cc(COC(=O)CCn2nc(-c3cccs3)oc2=O)no1 | 286696 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=N][O][Ring2][Ring1][=Branch1] | n16nc8oc1=O.Cc1cc7no1.C4(=O)CC6.c18cccs1.C57.O45 |
Cc1cccc(C(=O)NC(C)C(=O)N(C)Cc2ccc(F)cc2)c1 | 716084 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.c18ccc(F)cc1.C5(C)C4=O.C37=O.N46C.N35.C68 |
O=C(Cn1cccc(C(F)(F)F)c1=O)Nc1nncs1 | 1806743 | [O][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O][N][C][=N][N][=C][S][Ring1][Branch1] | n14cccc5c1=O.c13nncs1.O=C2C4.C5(F)(F)F.N23 |
COC(=O)c1sc(-c2ccc3c(c2)OCCO3)nc1C | 710558 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][C][=Ring1][#C][C] | c16ccc2c(c1)OCCO2.c15sc6nc1C.C45=O.CO4 |
CCCN(C)S(=O)(=O)N1CCC(OCc2ccccc2F)CC1 | 1428970 | [C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | N5(C)S(=O)(=O)N1CCC4CC1.c16ccccc1F.CCC5.O34.C36 |
C=CCN1CCN(C(=O)Cc2ccccc2C)CCC1=O | 227354 | [C][=C][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][P][=O] | N14CCN3CCC1=O.c15ccccc1C.C3(=O)C5.C=CC4 |
c1cncc(NCc2ccc(-n3cccn3)cc2)c1 | 1815359 | [C][=C][N][=C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c1cncc5c1.n17cccn1.N45.C46 |
CCN(CCC#N)C(=O)Nc1ccc(Oc2cccc(C#N)c2)cc1 | 1198744 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring1][#C] | c16cccc(C#N)c1.c19ccc5cc1.C8CC#N.N378.C34=O.CC7.N49.O56 |
CC(CCC(C)(C)C)NC(=O)NC1CCN(CC(F)(F)F)C1=O | 1166677 | [C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=O] | CC4CCC(C)(C)C.C15CCN6C1=O.C6C(F)(F)F.C23=O.N24.N35 |
CS(=O)(=O)c1ccc(C(=O)NCCc2ccccn2)cc1 | 363573 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | CS(=O)(=O)c1ccc5cc1.c16ccccn1.C35=O.C4C6.N34 |
COc1ccc(CC(=O)Nc2nnc(-c3cccc(F)c3)o2)cc1C | 511615 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C] | c15ccc7cc1C.c18cccc(F)c1.c16nnc8o1.C7C4=O.CO5.N46 |
Cc1cc(NC(=O)CSc2nnc(NC(C)C)s2)no1 | 74075 | [C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][O][Ring2][Ring1][Ring1] | Cc1cc6no1.c18nnc7s1.C3(=O)C5.C4(C)C.N36.S58.N47 |
Cc1ccnc2nc(C(=O)Nc3ccc(Nc4ccccc4)cc3)nn12 | 740427 | [C][C][=C][C][=N][C][=N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][N][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1] | Cc1ccnc2nc9nn12.c16ccc7cc1.c18ccccc1.C59=O.N56.N78 |
O=C(CCc1ccc(Cl)cc1)Nc1cccnc1-n1cccn1 | 438366 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c14ccc(Cl)cc1.c13cccnc15.O=C2CC4.n15cccn1.N23 |
CC(C)N(Cc1ccccc1)C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 | 1842617 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=C][Ring1][N] | c16ccc2[nH]c(=O)c(=O)[nH]c2c1.c17ccccc1.CC4C.N345.C36=O.C57 |
CS(=O)(=O)N1CCCN(C(=O)c2ccc(O)c(Cl)c2)CC1 | 607640 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P] | N14CCCN3CC1.c15ccc(O)c(Cl)c1.CS4(=O)=O.C35=O |
Cc1ccc(NC(=O)Cc2cc(Cl)c3c(c2)OCCO3)c(O)c1 | 1610833 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] | c16cc(Cl)c2c(c1)OCCO2.Cc1ccc5c(O)c1.C4(=O)C6.N45 |
CCOCCCN1Cc2cc3cc(C)cc(C)c3nc2OC1=O | 224874 | [C][C][O][C][C][C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][=C][Ring1][N][O][C][Ring1][S][=O] | N16Cc2cc3cc(C)cc(C)c3nc2OC1=O.C5CC6.CC4.O45 |
C=CCN(Cc1nccn1Cc1ccccc1)C(=O)NC(C)C | 135523 | [C][=C][C][N][Branch2][Ring1][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c18nccn17.c19ccccc1.C=CC4.N245.C23=O.C6(C)C.C58.C79.N36 |
O=C(c1cnns1)N(Cc1ccccc1)CC1CCCO1 | 1570509 | [O][=C][Branch1][Branch2][C][=C][N][=N][S][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][O][Ring1][Branch1] | c17ccccc1.c15cnns1.C16CCCO1.O=C25.N234.C37.C46 |
CN(C)c1ccc(C(=O)Nc2ccc(N3CCCC3)nc2)cc1 | 1624141 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17ccc5nc1.N15CCCC1.CN6C.C48=O.N47 |
CC(C)CCN(C)C(=O)NCc1cc(=O)[nH]c2ccccc12 | 1282202 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] | c17cc(=O)[nH]c2ccccc12.CC(C)CC5.N35C.C34=O.N46.C67 |
CC1CN(C(=O)CCc2nc(-c3cccs3)no2)c2ccccc21 | 826650 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | CC1CN4c2ccccc21.c15nc6no1.C4(=O)CC5.c16cccs1 |
Cc1ccc(N)c(S(=O)(=O)N(C)CC(C)C)c1C | 486580 | [C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][C][C][=C][Ring1][S][C] | Cc1ccc(N)c(S3(=O)=O)c1C.C2C(C)C.N23C |
COc1ccccc1NC(=O)Nc1cn(C)c2ccccc12 | 110921 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c17cn(C)c2ccccc12.c15ccccc16.C34=O.CO5.N36.N47 |
Cc1sc2nc(CC(=O)NCc3ccccc3F)[nH]c(=O)c2c1C | 392233 | [C][C][S][C][N][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C] | Cc1sc2nc6[nH]c(=O)c2c1C.c17ccccc1F.C6C4=O.N45.C57 |
O=C(NCCOc1cccc(Cl)c1)NC1CC1 | 634156 | [O][=C][Branch1][S][N][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring1] | c15cccc(Cl)c1.O=C23.C6C4.C17CC1.N26.O45.N37 |
CC(C)NC(=O)COC(=O)c1ccn(-c2ccccc2F)n1 | 1188672 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][N] | c18ccccc1F.c17ccn8n1.C4(=O)C5.CC6C.C37=O.N46.O35 |
O=S(=O)(NCC(O)Cc1ccccc1)c1ccc(F)cc1F | 967294 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | O=S3(=O)c1ccc(F)cc1F.c14ccccc1.C2C(O)C4.N23 |
NS(=O)(=O)N1CCN(CC(O)c2ccc(F)cc2F)CC1 | 1130183 | [N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | NS(=O)(=O)N1CCN3CC1.c14ccc(F)cc1F.C3C4O |
O=C(Nc1ccccc1F)c1cccn(Cc2ccc(F)cc2)c1=O | 111142 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c15cccn6c1=O.c14ccccc1F.c17ccc(F)cc1.O=C35.N34.C67 |
O=C(CN1C(=O)COc2cccnc21)c1ccccc1 | 1597738 | [O][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C3CN1C(=O)COc2cccnc21.c13ccccc1 |
C=CCNC(=O)Nc1ccc(OCC(F)(F)F)nc1 | 633960 | [C][=C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | c17ccc5nc1.C4C(F)(F)F.C=CC6.C23=O.N26.N37.O45 |
COCCC(=O)N1CCC(c2nccnc2Oc2cccnc2)CC1 | 1029451 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | N13CCC7CC1.c17nccnc15.c16cccnc1.C4CC3=O.CO4.O56 |
Nc1ccc(Cl)c(NC(=O)Cn2ccsc2=O)c1 | 1867353 | [N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][#C][N][C][=Branch1][C][=O][C][N][C][=C][S][C][Ring1][Branch1][=O][=C][Ring1][P] | Nc1ccc(Cl)c4c1.n15ccsc1=O.C3(=O)C5.N34 |
COc1ccc(-c2onc(N)c2-c2cc(OC)c3c(c2)OCO3)cc1 | 897704 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][O][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][Ring2][=C][Ring1][Branch2][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | c17cc5c2c(c1)OCO2.c14ccc6cc1.c16onc(N)c17.CO4.O5C |
CCOC(=O)CN(CC)S(=O)(=O)N1CCC(C)CC1 | 500309 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | N45S(=O)(=O)N1CCC(C)CC1.C2(=O)C4.CC3.O23.C5C |
CN(CC1(C)COC1)C(=O)C1CC(=O)N(C(C)(C)C)C1 | 309660 | [C][N][Branch1][O][C][C][Branch1][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2] | C14CC(=O)N5C1.C16(C)COC1.C5(C)(C)C.CN23.C24=O.C36 |
Cc1nccc(N2CCN(C(=O)NC(C)c3ccco3)CC2)n1 | 1549496 | [C][C][=N][C][=C][C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | Cc1nccc7n1.N17CCN4CC1.c18ccco1.C45=O.C68C.N56 |
c1ccc(-c2ncn(CCCN3CCOCC3)c2-c2ncc[nH]2)cc1 | 916575 | [C][=C][C][=C][Branch2][Ring1][N][C][N][=C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | c17ncn5c16.c1ccc7cc1.N14CCOCC1.c16ncc[nH]1.C5CC4 |
COCc1ccc(C(=O)OCC2CC=CCC2C)o1 | 1535341 | [C][O][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][C][=C][C][C][Ring1][=Branch1][C][O][Ring1][S] | C18CC=CCC1C.c17ccc6o1.C36=O.CO4.C47.O35.C58 |
Cc1c(-c2csc(CCN3CCCC3=O)n2)oc2ccccc12 | 518654 | [C][C][=C][Branch2][Ring1][Ring2][C][=C][S][C][Branch1][O][C][C][N][C][C][C][C][Ring1][Branch1][=O][=N][Ring1][=N][O][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | Cc1c6oc2ccccc12.c16csc5n1.N14CCCC1=O.C5C4 |
Cc1cccc(-n2nc(C3CCOCC3)nc2C2(C(N)=O)CC2)c1 | 1559360 | [C][C][=C][C][=C][C][Branch2][Ring1][=C][N][N][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cccc5c1.n15nc6nc17.C16CCOCC1.C147CC1.C4(N)=O |
CC(=O)N1CC(NC(=O)c2cc3cc(C)ccc3nc2C)C1 | 1341413 | [C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | c17cc2cc(C)ccc2nc1C.N14CC6C1.CC4=O.C57=O.N56 |
CC(C)COCCNC(=O)N1CCC(CC(N)=O)CC1 | 771234 | [C][C][Branch1][C][C][C][O][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] | N13CCC7CC1.CC(C)C4.C7C(N)=O.C5C6.C23=O.O45.N26 |
O=C(Cn1c(=O)oc2ccccc21)Nc1nc2c(s1)COCC2 | 1146943 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c14nc2c(s1)COCC2.O=C3C5.N34 |
COc1cc(C#N)ccc1C(N)c1nc(C)c(C)s1 | 1725048 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][Branch1][C][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] | c12cc(C#N)ccc14.c13nc(C)c(C)s1.C34N.CO2 |
c1cnn(CC2CN(Cc3csc(-c4ccsc4)n3)CCO2)c1 | 932692 | [C][C][=N][N][Branch2][Ring1][=C][C][C][C][N][Branch2][Ring1][C][C][C][=C][S][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][Ring1][#Branch2][C][C][O][Ring1][P][C][=Ring2][Ring1][#Branch1] | C17CN5CCO1.c18csc9n1.c1cnn6c1.c19ccsc1.C67.C58 |
COC(=O)C(NC(=O)Cc1c[nH]c2ccccc12)C(C)C | 1635586 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][C][C] | c16c[nH]c2ccccc12.C3(=O)C5C(C)C.C4(=O)C6.CO3.N45 |
COc1ccc(-c2nc(CO)cs2)cc1OC | 350707 | [C][O][C][=C][C][=C][Branch1][N][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1][C][=C][Ring1][=N][O][C] | c13ccc6cc14.c16nc5cs1.CO3.C5O.O4C |
CCc1cc(C#N)c(NC(=O)Cc2ccc(C)s2)s1 | 1579178 | [C][C][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][S][Ring1][P] | c15cc(C#N)c4s1.c16ccc(C)s1.C3(=O)C6.CC5.N34 |
CCOC(CC)C(=O)NCC1COc2ccccc2O1 | 667561 | [C][C][O][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C17COc2ccccc2O1.C5(CC)C3=O.CC4.O45.N36.C67 |
CC(=O)NCCNS(=O)(=O)c1ccc(N2CCCC2=O)cc1C | 803659 | [C][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C] | S6(=O)(=O)c1ccc7cc1C.N17CCCC1=O.CC3=O.C4C5.N34.N56 |
Cc1ncccc1C(=O)N1CCCC(CNS(=O)(=O)C(C)C)C1 | 1208355 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][=C] | Cc1ncccc15.N12CCCC6C1.S4(=O)(=O)C(C)C.C25=O.C36.N34 |
CCOC(=O)Cc1cc(=O)[nH]n(-c2ccccc2)c1=O | 1766219 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O] | c15cc(=O)[nH]n6c1=O.c16ccccc1.C3(=O)C5.CC4.O34 |
O=C(NCC(O)c1ccsc1)c1ccc2ccccc2c1 | 835362 | [O][=C][Branch1][=C][N][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c15ccc2ccccc2c1.c16ccsc1.C4C6O.O=C35.N34 |
COc1ccc(C(=O)N(Cc2cccnc2)c2ccc(F)cc2)nn1 | 1180371 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=N][Ring2][Ring1][#Branch1] | c14ccc7nn1.c16ccc(F)cc1.c18cccnc1.C37=O.N356.CO4.C58 |
COc1ccc(Cc2ncc(CO)s2)cc1OC | 838054 | [C][O][C][=C][C][=C][Branch1][=N][C][C][=N][C][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1][C][=C][Ring1][=C][O][C] | c13ccc7cc14.c15ncc6s1.CO3.C57.C6O.O4C |
COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O | 671008 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=O] | c14ccccc17.N17CCN6C1=O.c15cccnc1.C6C3=O.CO4.N35 |
Cc1ccccc1CNc1ncnc2ccsc12 | 402088 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][C][C][=C][S][C][Ring1][=Branch2][=Ring1][Branch1] | c14ncnc2ccsc12.Cc1ccccc15.C35.N34 |
CCCNc1nnc(-c2cc3c(nc2C)CCN(C)C3)s1 | 1244416 | [C][C][C][N][C][=N][N][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch2][S][Ring1][P] | c16cc2c(nc1C)CCN(C)C2.c15nnc6s1.CCC4.N45 |
CCc1nc2n(n1)CCCC2NC(=O)C(C)c1cccs1 | 1904521 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1] | c14nc2n(n1)CCCC2N3.C3(=O)C5C.c15cccs1.CC4 |
Cc1cc(NC(=O)NCC2CCOC2)ccc1Br | 1649137 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][=C][C][=C][Ring1][S][Br] | Cc1cc6ccc1Br.C17CCOC1.C34=O.N36.N45.C57 |
O=C(COC(=O)C1CC1)Nc1ccccc1C(=O)Nc1ccccc1 | 1774462 | [O][=C][Branch1][N][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc19.c17ccccc1.O=C3C5.C28=O.C18CC1.C49=O.O25.N36.N47 |
CC1(CCC(=O)NCc2cc3ccccc3s2)CCC(=O)N1 | 273363 | [C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | c17cc2ccccc2s1.CC16CCC(=O)N1.C6CC4=O.N45.C57 |
CCn1cc(CCNC(=O)c2cccnc2SC)c2cccnc21 | 868193 | [C][C][N][C][=C][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16cc7c2cccnc21.c15cccnc18.C7C4.C35=O.CC6.N34.S8C |
CC(=O)NCCNC(=O)COc1ccc(Cl)cc1 | 277704 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.C3(=O)C4.CC2=O.C6C7.N26.N37.O45 |
CNC(=O)c1cc(=O)c(OCc2ccccc2)cn1C | 223570 | [C][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][#C][C] | c16cc(=O)c5cn1C.c17ccccc1.C36=O.CN3.O45.C47 |
CC(O)CNC(=O)CCNC(=O)c1ccc(Br)cc1 | 1577621 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.C2(=O)CC5.CC(O)C4.C36=O.N24.N35 |
CC(=O)NCCNC(=O)C(C)NC(=O)Nc1ccccc1 | 716280 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19ccccc1.C3(=O)C8C.CC2=O.C6C7.C45=O.N26.N37.N48.N59 |
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