SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(CN(C)C(=O)c2nn(C(C)C)c(=O)c3ccccc23)no1 | 635813 | [C][C][=C][C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch2] | c16nn7c(=O)c2ccccc12.Cc1cc8no1.N45C.C46=O.C7(C)C.C58 |
CCc1ccccc1OCCN1CCN(C(=O)C2CCCO2)CC1 | 879200 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c18ccccc15.N16CCN3CC1.C17CCCO1.C4C6.C37=O.CC8.O45 |
CCCCOc1cccc(NC(=O)c2ccc(=O)n(C)n2)c1 | 737020 | [C][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][=C][Ring1][P] | c17ccc(=O)n(C)n1.c15cccc6c1.CCCC4.C37=O.O45.N36 |
COc1ccc(CC(=O)NC2COc3c(cccc3OC)C2)cc1 | 1151983 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] | C17COc2c6cccc2C1.c15ccc8cc1.C8C4=O.CO5.N47.O6C |
O=C(Nn1cnc2ccccc2c1=O)c1ccc(=O)[nH]n1 | 264678 | [O][=C][Branch1][P][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][=C][C][=Branch1][C][=O][NH1][N][=Ring1][#Branch1] | O=C3Nn1cnc2ccccc2c1=O.c13ccc(=O)[nH]n1 |
O=C(NCc1cccc(CN2CCCC2=O)c1)c1ccccc1Cl | 1060824 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c17cccc8c1.c15ccccc1Cl.N16CCCC1=O.O=C35.N34.C47.C68 |
C=CCOC1CN(C(=O)c2ccccc2F)C2CCCOC12 | 1489988 | [C][=C][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][C][C][O][C][Ring2][Ring1][C][Ring1][=Branch1] | C15CN3C2CCCOC12.c16ccccc1F.C=CC4.C36=O.O45 |
CC(C)COc1cccc(CNC(=O)NCc2ccccn2)c1 | 772210 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16cccc%10c1.c19ccccn1.CC(C)C5.C34=O.O56.C7%10.N37.N48.C89 |
O=C(N1CCC(Oc2cccc(Cl)c2)C1)C1(O)CCCC1 | 1348250 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][C][Branch1][=N][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][C][Branch1][C][O][C][C][C][C][Ring1][=Branch1] | c15cccc(Cl)c1.N13CCC4C1.C16(O)CCCC1.O=C36.O45 |
O=C(COc1ccc(F)cc1)Nc1cc(N2CCOCC2)ncn1 | 1148522 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N] | c15ccc(F)cc1.c16cc7ncn1.N17CCOCC1.O=C3C4.O45.N36 |
Cc1ccc(C(=O)Cn2nnc3ccccc3c2=O)cc1C | 96280 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Ring2][C] | n15nnc2ccccc2c1=O.Cc1ccc4cc1C.C4(=O)C5 |
Cc1ccccc1CNC(=O)Cn1cnc2sccc2c1=O | 303880 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O] | n15cnc2sccc2c1=O.Cc1ccccc16.C3(=O)C5.C46.N34 |
Cc1nc(-c2ccco2)sc1CNC(=O)Nc1cccs1 | 1739359 | [C][C][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][S][Ring1][Branch1] | Cc1nc8sc17.c18ccco1.c16cccs1.C34=O.C57.N35.N46 |
CC(C)CN1CCOC(Cn2c(=O)[nH]c3ccccc3c2=O)C1 | 408370 | [C][C][Branch1][C][C][C][N][C][C][O][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][Ring2][Ring1][Ring1] | n15c(=O)[nH]c2ccccc2c1=O.N14CCOC6C1.CC(C)C4.C56 |
CN(CCOc1ccc(S(N)(=O)=O)cc1)c1ccccc1 | 1628133 | [C][N][Branch2][Ring1][=Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccc(S(N)(=O)=O)cc1.c15ccccc1.CN45.C4C2.O23 |
O=C(Nc1cccc(CO)c1)c1cc(-c2cccs2)on1 | 1639823 | [O][=C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][N][=Ring1][#Branch2] | c14cccc6c1.c15cc7on1.c17cccs1.O=C35.N34.C6O |
Cc1nc(Cc2ccccc2)sc1C(=O)OCCN1CCCC1=O | 1085767 | [C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][O][C][C][N][C][C][C][C][Ring1][Branch1][=O] | Cc1nc7sc15.c18ccccc1.N16CCCC1=O.C35=O.C4C6.C78.O34 |
CN(CC1COc2ccccc2O1)C(=O)CCCc1cccs1 | 172991 | [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][C][C][=C][C][=C][S][Ring1][Branch1] | C15COc2ccccc2O1.C3(=O)CCC6.c16cccs1.CN34.C45 |
Cc1cc(C)nc(N2CCCC(C(=O)Nc3cccnc3)C2)n1 | 100029 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.N15CCCC7C1.c16cccnc1.C47=O.N46 |
Cc1ccc(OCCCCNC(=O)c2cn3cccnc3n2)cc1 | 1150288 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] | c18cn2cccnc2n1.Cc1ccc6cc1.C5CCC7.C48=O.O56.N47 |
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2cccs2)CC1 | 1926292 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | Cc1nn(C)c(C)c1S3(=O)=O.N13CCC4CC1.c14cccs1 |
CCCC(=O)Nc1c2c(nc3c1CCC3)CCCC2 | 1769720 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N] | c15c2c(nc3c1CCC3)CCCC2.CCCC4=O.N45 |
CC(C)CCNC(=O)NCc1ccc(S(N)(=O)=O)cc1 | 743884 | [C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c16ccc(S(N)(=O)=O)cc1.CC(C)CC4.C23=O.N24.N35.C56 |
CCOc1cc(C(=O)NC2CCCCC2)ccc1N | 474644 | [C][C][O][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N] | c15cc7ccc1N.C16CCCCC1.C37=O.CC4.O45.N36 |
CCOc1ccc(NC(=O)C2CCOCC2)cc1CO | 501827 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][O] | c15ccc6cc18.C17CCOCC1.C37=O.CC4.O45.N36.C8O |
CC(C)CC1(CNC(=O)c2ccccc2Cn2cncn2)CC1 | 1479918 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Ring1] | c15ccccc19.n16cncn1.CC(C)C7.C178CC1.C35=O.C48.N34.C69 |
Cc1c(F)cccc1-n1nnc(C(=O)NCc2ccco2)c1C | 1859681 | [C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C] | Cc1c7cccc1F.n17nnc5c1C.c16ccco1.C35=O.N34.C46 |
Cc1csc(S(=O)(=O)CC(=O)N(CC(C)C)CC(C)C)n1 | 1134463 | [C][C][=C][S][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2] | Cc1csc(S(=O)(=O)CC2=O)n1.C3C(C)C.C4C(C)C.N234 |
Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)cc1 | 554592 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N14CCN5CC1.c16ccc(F)cc1.C7C4=O.C56=O |
O=C(CCN1CCOC1=O)NC1CCc2ccccc21 | 663961 | [O][=C][Branch1][O][C][C][N][C][C][O][C][Ring1][Branch1][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N3C1CCc2ccccc21.N14CCOC1=O.O=C3CC4 |
COc1ccc(COC(=O)c2scnc2C2CC2)cc1OC | 1345426 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][O][C] | c15ccc8cc16.c17scnc19.C37=O.C19CC1.CO5.C48.O34.O6C |
CC1c2ccccc2OC1C(=O)Nc1ccc2c(c1)COC2 | 1407846 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | CC1c2ccccc2OC15.c14ccc2c(c1)COC2.C35=O.N34 |
CC(C)(C)NC(=O)C1C2C=CC(CC2)C1C(=O)NC(C)(C)C | 113545 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | C17C2C=CC(CC2)C18.CC5(C)C.C6(C)(C)C.C37=O.C48=O.N35.N46 |
CC(OC(=O)c1ccccc1-n1cnnn1)C(=O)Nc1ccccc1 | 1782804 | [C][C][Branch2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc17.c15ccccc1.CC4C3=O.n17cnnn1.C26=O.O24.N35 |
Cc1cc(C)n(CCCNC(=O)c2cc(F)cc(F)c2)n1 | 364509 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][N][=Ring2][Ring1][Ring2] | c15cc(F)cc(F)c1.Cc1cc(C)n6n1.C6CC4.C35=O.N34 |
O=C(NCc1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccccn1 | 627265 | [O][=C][Branch2][Ring1][#Branch2][N][C][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][=N][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c19ccc(S6(=O)=O)cc1.c17ccccn1.O=C34.C18CC1.N35.C59.N68.N47 |
O=C(Nc1ccc(Br)cc1F)c1ccno1 | 481228 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][C][=N][O][Ring1][Branch1] | c13ccc(Br)cc1F.c14ccno1.O=C24.N23 |
COc1ccc2c(c1)S(=O)(=O)N=C(NC(C)(C)CO)N2 | 843004 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Branch1][O][N][C][Branch1][C][C][Branch1][C][C][C][O][N][Ring1][#C] | c13ccc2c(c1)S(=O)(=O)N=C(N4)N2.C4(C)(C)CO.CO3 |
Cc1cc(NC(=O)C(C)OCC2CCCO2)n(C)n1 | 677368 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][N][=Ring2][Ring1][C] | Cc1cc6n(C)n1.C3(=O)C4C.C17CCCO1.N36.O45.C57 |
CNC(=O)c1ccc(OS(=O)(=O)N(C)C)cc1 | 681193 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=N] | c14ccc3cc1.O3S(=O)(=O)N(C)C.C24=O.CN2 |
CC1CCCC(CNC(=O)CCn2nnc3ccccc3c2=O)C1 | 760140 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][Ring2][Ring1][#Branch1] | n16nnc2ccccc2c1=O.CC1CCCC7C1.C4(=O)CC6.C57.N45 |
CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1-c1ncc[nH]1 | 1713347 | [C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][NH1][Ring1][Branch1] | C14C(=O)N(C)CCN12.c13ccccc15.c15ncc[nH]1.CCCC4.C23=O |
Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)on1 | 345919 | [C][C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][=C][Ring1][=N][O][N][=Ring2][Ring1][Branch1] | c15ccc6cc1.N16CCCS1(=O)=O.Cc1cc7on1.C47=O.N45 |
COCCNC(=O)CCCN1C(=O)CSc2nc(C)cc(C)c21 | 142756 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][=N] | C3(=O)CCCN1C(=O)CSc2nc(C)cc(C)c21.C4C5.CO4.N35 |
NC(=O)c1cnc2n1CCN(C(=O)c1cn3ccsc3n1)C2 | 1682460 | [N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][Ring1][S] | c15cnc2n1CCN4C2.c16cn2ccsc2n1.NC5=O.C46=O |
N#Cc1ccsc1NC(=O)c1scnc1C1CC1 | 1345703 | [N][#C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | N#Cc1ccsc13.c14scnc15.C24=O.C15CC1.N23 |
O=C(Nc1cccn(Cc2ccc(F)cc2)c1=O)C1CCOC1 | 1307322 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][C][C][O][C][Ring1][Branch1] | c14cccn6c1=O.c17ccc(F)cc1.C15CCOC1.O=C35.N34.C67 |
Cn1cc(C2CC2C(=O)Nc2ccccc2SCC(N)=O)cn1 | 1853944 | [C][N][C][=C][Branch2][Ring1][#Branch2][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Branch1][C][N][=O][C][=N][Ring2][Ring1][=Branch1] | c15ccccc17.Cn1cc8cn1.C18CC16.C4C(N)=O.C36=O.N35.S47 |
Cc1cccc(C)c1NC(=O)C1CC=CCC1C(=O)OC(C)C | 1675750 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | Cc1cccc(C)c15.C16CC=CCC17.C36=O.C27=O.C4(C)C.N35.O24 |
O=C(Nc1ncc(-c2ccccc2)s1)C1CCC1 | 1818212 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][C][C][Ring1][Ring2] | c14ncc6s1.c16ccccc1.C15CCC1.O=C35.N34 |
CCc1nnc(SC(C)C(=O)Nc2c(C)cc(C)cc2C)n1N | 118435 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][Ring2][Ring1][Ring2][N] | c15c(C)cc(C)cc1C.c16nnc7n1N.C4(C)C3=O.CC6.S47.N35 |
CCC1COC(C)CN1C(=O)c1cc(Cl)ccn1 | 497625 | [C][C][C][C][O][C][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=N][Ring1][#Branch1] | C14COC(C)CN12.c13cc(Cl)ccn1.C23=O.CC4 |
Cc1ccccc1CNC(=O)N1CC2CC(C(=O)N(C)C)C(C1)O2 | 1517747 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring2][C][Ring1][N][O][Ring1][O] | N14CC2CC7C(C1)O2.Cc1ccccc18.C34=O.C57=O.N5(C)C.C68.N36 |
Cc1noc(C)c1CC(C)NC(=O)Nc1cccn(C)c1=O | 1107099 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c15cccn(C)c1=O.Cc1noc(C)c16.C6C4C.C23=O.N24.N35 |
O=C(CNC(=O)C1CCCC1)Nc1ccc2ncccc2c1 | 1862663 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ncccc2c1.C17CCCC1.O=C3C5.C47=O.N45.N36 |
Cc1cc(C)c(C(=O)CSc2nnc(C)s2)c(C)c1 | 23713 | [C][C][=C][C][Branch1][C][C][=C][Branch1][P][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1cc(C)c4c(C)c1.c15nnc(C)s1.C4(=O)C3.S35 |
CC(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1 | 72180 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc(S4(=O)=O)c1.N14CCN5CC1.c15ccccc1.CC6=O |
O=S(=O)(Cc1ccccc1Cl)NC(CO)c1ccccc1F | 1278462 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1Cl.c15ccccc1F.O=S3(=O)C4.C25CO.N23 |
O=C(Nc1ccccc1Br)c1ccncc1 | 30179 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccccc1Br.c14ccncc1.O=C24.N23 |
O=C(c1ccc2nccnc2c1)N1CCCC1CO | 832123 | [O][=C][Branch1][#C][C][=C][C][=C][N][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][C][O] | c14ccc2nccnc2c1.N13CCCC15.O=C34.C5O |
NC(=O)c1csc(C(=O)N2CCc3sccc3C2)c1 | 737377 | [N][C][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][S] | N14CCc2sccc2C1.c16csc5c1.NC6=O.C45=O |
Nc1ccc2onc(CC(=O)N(CCO)CCO)c2c1 | 1138481 | [N][C][=C][C][=C][O][N][=C][Branch1][#C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Nc1ccc2onc6c2c1.C6C3=O.N345.C4CO.C5CO |
O=C(Nc1ccccc1)Nc1ccc2nc3n(c(=O)c2c1)CCCC3 | 1623356 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][N][=C][N][Branch1][O][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][#Branch2] | c17ccc2nc3n(c(=O)c2c1)CCCC3.c16ccccc1.O=C45.N46.N57 |
CCC1CN(C(=O)NCc2ccccc2N2CCCC2)CCO1 | 777474 | [C][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][C][O][Ring2][Ring1][Branch1] | C17CN3CCO1.c18ccccc16.N16CCCC1.C34=O.CC7.N45.C58 |
O=C(CNc1cccc(C(=O)N2CCCCC2)c1)N1CCCCCC1 | 898064 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][=C][N][C][C][C][C][C][C][Ring1][#Branch1] | c16cccc7c1.N13CCCCCC1.N14CCCCC1.O=C3C5.C47=O.N56 |
CCCn1cc(CNC(=O)c2c[nH]nc2-c2cccc(OC)c2)cn1 | 1917441 | [C][C][C][N][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][=Branch1] | c19cccc4c1.n17cc8cn1.c16c[nH]nc19.CCC7.C36=O.C58.N35.O4C |
Cc1ccc(C(=O)CC2(O)C(=O)Nc3c(C)cccc32)c(C)c1 | 1009414 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | C4(=O)CC1(O)C(=O)Nc2c(C)cccc21.Cc1ccc4c(C)c1 |
COCC(O)CN(C)C(=O)COc1cccc(C)c1 | 570804 | [C][O][C][C][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c15cccc(C)c1.C3C(O)C6.C2(=O)C4.N26C.CO3.O45 |
CCN(CC)c1ncc(CN2CCCC(C)(C(=O)NC)C2)s1 | 1025346 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][O][S][Ring1][P] | N16CCCC8(C)C1.c17ncc9s1.N457.C38=O.CC4.C5C.C69.N3C |
Cc1ccc(NC(=O)c2ccc3c(c2)nnn3C)c(Br)c1 | 862369 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C][C][Branch1][C][Br][=C][Ring2][Ring1][Ring2] | c16ccc2c(c1)nnn2C.Cc1ccc5c(Br)c1.C46=O.N45 |
COCC(C)(CCO)NC(=O)Nc1ccc(C(C)=O)c(C)c1 | 1329502 | [C][O][C][C][Branch1][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=C][Ring1][#Branch2] | c16ccc7c(C)c1.C4C5(C)CCO.C23=O.C7(C)=O.CO4.N25.N36 |
CCNC(=O)Cc1ccc(NCc2csnn2)cc1 | 486859 | [C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][=C][S][N][=N][Ring1][Branch1][C][=C][Ring1][=N] | c18ccc6cc1.c17csnn1.C3(=O)C8.CC4.N34.N56.C57 |
Cc1csc(NC(=O)c2c(Cl)cccc2Cl)n1 | 61833 | [C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15c(Cl)cccc1Cl.Cc1csc4n1.C35=O.N34 |
Cc1cc(NC(=O)c2cn(C)c3cccc(N)c3c2=O)no1 | 842912 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][N][=O][=N][O][Ring2][Ring1][Branch1] | c16cn(C)c2cccc(N)c2c1=O.Cc1cc5no1.C46=O.N45 |
O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCc1ccoc1 | 735578 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][N][C][C][C][=C][O][C][=Ring1][Branch1] | n15c(=O)[nH]c2ccccc2c1=O.c16ccoc1.O=C3C5.N34.C46 |
CC(=O)c1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1 | 1616212 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | C4(=O)CC1OC(=O)c2ccccc21.c16ccc5cc1.CC6=O.N45 |
CCOC1CC(NC(=O)NCc2nnc3ccccn23)C12CCC2 | 1876388 | [C][C][O][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][C][C][C][Ring1][Ring2] | c1%10nnc2ccccn12.C17CC9C12CCC2.C45=O.CC6.O67.N49.N58.C8%10 |
CN(Cc1cscn1)S(=O)(=O)c1cccc(Cl)c1 | 648674 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Cl)c1.c14cscn1.CN23.C24 |
Cc1nc2cc(C(=O)OCC3CCC(C)O3)ccc2n1C | 1758286 | [C][C][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][C][C][O][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C] | Cc1nc2cc6ccc2n1C.C17CCC(C)O1.C46=O.O45.C57 |
CC(C)CCN(C)C(=O)c1cccnc1N1CCCCC1 | 1209755 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15cccnc14.N14CCCCC1.CC(C)CC3.N23C.C25=O |
Cc1cc(-c2nnc(SCC(=O)Nc3cccc(F)c3)o2)no1 | 1590719 | [C][C][=C][C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c16cccc(F)c1.Cc1cc8no1.c18nnc7o1.C5C4=O.S57.N46 |
Cn1nc2n(c1=O)CCN(S(=O)(=O)c1ccc(F)cc1F)C2 | 1384132 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][Ring1] | Cn1nc2n(c1=O)CCN3C2.S3(=O)(=O)c1ccc(F)cc1F |
CC(O)c1cccc(NC(=O)COc2cc(F)c(F)cc2F)c1 | 375521 | [C][C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][=C][Ring2][Ring1][Ring2] | c15cc(F)c(F)cc1F.c17cccc6c1.C3(=O)C4.CC7O.N36.O45 |
COC(=O)C(NC(=O)Cc1ccc(OC)cc1)C(C)C | 272671 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccc4cc1.C3(=O)C6.CO2.N35.O4C |
CCc1noc(C2CCCCN2C(=O)Cc2c(C)noc2C)n1 | 875454 | [C][C][C][=N][O][C][Branch2][Ring1][=Branch2][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][Ring2][Ring1][Branch1] | C16CCCCN13.c15c(C)noc1C.c14noc6n1.C3(=O)C5.CC4 |
CC(OC1CCCCCC1)C(=O)N1CCCC1c1ccncc1 | 1460177 | [C][C][Branch1][O][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | C14CCCCCC1.N12CCCC15.c15ccncc1.CC3C2=O.O34 |
Cc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1N | 1637207 | [C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring1][P][N] | S3(=O)(=O)c1ccccc1Cl.Cc1cc4ccc1N.N34 |
Cc1nc(NC(=O)c2ccc(NC(=O)C3CC3C)cc2)sc1C | 642388 | [C][C][N][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][=C][Ring1][=N][S][C][=Ring2][Ring1][Branch1][C] | Cc1nc6sc1C.c19ccc7cc1.C18CC1C.C49=O.C58=O.N46.N57 |
CCC(C)C(NC(=O)c1ccc(Cn2ccnc2)cc1)C(N)=O | 1719025 | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][Branch1][C][N][=O] | CCC(C)C4C(N)=O.c15ccc7cc1.n16ccnc1.C35=O.N34.C67 |
CC1(C)C(=O)OCCN1S(=O)(=O)c1ccc(F)cc1 | 224184 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S2(=O)(=O)c1ccc(F)cc1.CC1(C)C(=O)OCCN12 |
O=C(Nc1nnc(C(F)F)s1)c1c(O)cc(Cl)cc1Cl | 1895083 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c14c(O)cc(Cl)cc1Cl.c13nnc5s1.O=C24.C5(F)F.N23 |
O=C(Cc1ccc2ccccc2c1)N1CCN(CC2CCCO2)CC1 | 814763 | [O][=C][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][N] | c16ccc2ccccc2c1.N13CCN4CC1.C15CCCO1.O=C3C6.C45 |
CC(=O)Nc1ccc(S(=O)(=O)CC2CCCO2)cc1 | 635641 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][#C] | c14ccc(S(=O)(=O)C5)cc1.C15CCCO1.CC3=O.N34 |
CCCCN(C)C(=O)Cn1nc2ccccn2c1=O | 591358 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][Ring1][=Branch2][=O] | n15nc2ccccn2c1=O.CCCC4.C3(=O)C5.N34C |
CCOC(=O)CCNC(=O)Nc1nnc(C2CC2)s1 | 1659809 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2] | c18nnc9s1.C3(=O)CC7.C45=O.C19CC1.CC6.O36.N47.N58 |
COc1ccccc1NC(=O)C(C)S(=O)(=O)c1ccc(C)cc1 | 1657171 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | C2(=O)C(C)S(=O)(=O)c1ccc(C)cc1.c13ccccc14.CO3.N24 |
Cc1ccc(OC(=O)CCc2nc(C)no2)c(C)c1 | 1198397 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4c(C)c1.c15nc(C)no1.C3(=O)CC5.O34 |
Cc1nc(Cc2ccccc2)sc1C(=O)Nc1cccn(C)c1=O | 1062609 | [C][C][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c14cccn(C)c1=O.Cc1nc6sc15.c17ccccc1.C35=O.C67.N34 |
CCOC(=O)N1CCCC(C(=O)Nc2c(CC)cccc2CC)C1 | 595673 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C][C][Ring2][Ring1][Ring1] | c17c9cccc1%10.N14CCCC8C1.C34=O.C58=O.CC6.O36.N57.C9C.C%10C |
CC(=O)N1CCN(CC(O)c2ccc(OC(C)C)cc2)CC1 | 843343 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | N13CCN6CC1.c17ccc5cc1.C6C7O.CC3=O.C4(C)C.O45 |
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