formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C14H14O5 | COC(=O)C(=O)C1=C(O)C2=CC=C(OC)C=C2CC1 |
C10H16O2 | C=C[C@]1(C)CC[C@H]([C@H](C)C=O)O1 |
C27H43NO4 | C[C@H]1CC[C@H]2[C@@](C)(O)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4CC(=O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3C[N@@+]2([O-])C1 |
C29H37NO3 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCC[C@H](C4=CC=C(C)C=C4)C4=CC=CO4)[C@H]3C[C@@H]12 |
C26H28N4O2 | O=C(CCCC1=CNC2=CC=CC=C12)N1CCN(C(=O)CC2=CNC3=CC=CC=C23)CC1 |
C12H16N2O4 | CCOC(=O)N1CC[C@@]2(OC)OC(C#N)=CC[C@H]12 |
C17H29N3O4 | CC(=O)N1CCN(CC[C@@H]2CC[C@H](O)[C@@H](C(=O)NC3CC3)O2)CC1 |
C65H116O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C15H29N | CC(C)=CCC[C@H](C)CCN1CCCCC1 |
C16H14O6 | CC(=O)O[C@@H]1C=COC=C(COC(=O)C2=CC=CC=C2)C1=O |
C20H19N3O2 | COC1=CC=CC2=C1C=CN2CC(=O)NC1=CC=CC2=C1C=CN2C |
C28H48O4 | CC[C@H](C)CCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC(O)=C1O |
C31H42N2O3 | CCCCCCCCOC1=CC=C(/C=C/[C@@]23NC(=O)CCN2C2=CC=C(C)C=C2C3(C)C)C=C1OC |
C17H27NO2 | CC[C@@H]1[C@H]2CCCCN3CC[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23 |
C17H28N4O2S | CCCCCCCCCCSC1=NC2=C(C(=O)NC(=O)N2C)N1C |
C20H18O2 | COC1=CC=C(C(O)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 |
C21H30O6 | CO[C@H]1O[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]3OC(=O)[C@@]45C[C@H](CC[C@H]4C132)[C@@H](C)C5=O |
C31H46O9 | C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(OC)=C2C(=C1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)C[C@H](O)[C@]3(C)[C@H]1[C@@H]2O |
C25H22O10 | COC1=CC([C@H]2OC3=CC(O)=CC([C@H]4OC5=CC(O)=CC(O)=C5C(=O)[C@H]4O)=C3[C@@H]2CO)=CC=C1O |
C15H30O2 | CC[C@H](C)CCCCCCCCCOC(C)=O |
C19H21N5O5S | NC1=NC2=C(N=C(SC/C=C/C3=CC=CC=C3)N2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 |
C30H40N2O7 | CO[C@@]12C=C[C@@](C)(O1)[C@@H](OC(=O)/C=C/C1=CN(C)C=N1)C[C@H]1[C@@H](/C=C\2COC(C)=O)[C@@H](C(C)C)C=C[C@@]1(C)O |
C20H26O6 | C=C1[C@@H]2C[C@@H](O)[C@H]3[C@@]4(CCC[C@@]5(C)COC(=O)[C@H]54)COC(=O)[C@]3(C2)[C@@H]1O |
C11H16N2O2 | CC(=O)[C@@H]1[C@@H](C)CC(=O)N(C)[C@@]1(C)C#N |
C29H35NO3 | CC1=C(C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]23C(=O)C=CCCCC[C@@H](C)CC=C[C@H]3C1=O |
C7H14O7 | OC[C@H](O)[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O |
C6H8S | C[C@@H]1C=CC=CS1 |
C16H21N3O3 | CC1=NC2=CC=C(O)C=C2C(=O)N1CC(=O)NCCC(C)C |
C23H22O8 | COC1=C2C(=CC3=C1C(=O)C1=C(O)C=CC([C@H](O)CC(C)(C)O)=C1O3)O[C@@H]1OC=C[C@@H]21 |
C27H45NO3 | CC(C)CCC[C@@]1(O)C(=O)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]21 |
C21H33NO3 | CCCCCCCC[C@H](CCC/C=C/C(=O)O)CC1=CCC(=O)N=C1 |
C12H13N | CCC1=CC=CC2=CC=C(C)N=C12 |
C22H31NO4 | C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1/C(=O)[C@H]([C@H](C)O)N=C1O |
C15H14O3 | COC1=CC(C)=C2C(=C1)OC1=CC(O)=CC(C)=C12 |
C19H23NO4 | COC1=CC=C(CCC(=O)NCCC2=CC=C(O)C=C2)C=C1OC |
C25H22ClNO2 | O=C(O)C1=CC2=C3C(=C1)[C@H]1C=CC[C@H]1[C@H](C1=CC=C(Cl)C=C1)N3C[C@H]1CC=C[C@H]21 |
C22H35NO3 | CC1(C)CCCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@H]23)C1 |
C20H19N3O4 | COC(=O)C1=CC=C2C(=C1)N=C1COC[C@H](CNC(=O)C3=CC=CC=C3)N12 |
C24H31NO2 | COC1=CC=CC=C1[C@@H](CC/N=C/C1=CC=CC=C1)[C@H]1CCOC(C)(C)C1 |
C31H38O13 | C=C(CCO)C(=O)OC[C@@H]1O[C@H](OC/C=C/C2=CC(OC)=C3O[C@H](C4=CC=C(O)C(OC)=C4)[C@@H](CO)C3=C2)[C@@H](O)[C@H](O)[C@@H]1O |
C26H30O8 | CCCCCC(=O)CC1=CC(O)=CC2=C1C(=O)OC1=CC(O)=C(C(=O)O)C(CCCCC)=C1O2 |
C29H38N4O9S | CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC1=NN=C(COC2=CC=CC(C)=C2)N1C1CCCC1 |
C29H26BrN3O3 | COC1=CC=CC(CN2CC(=O)N3CC(C4=CC=C(Br)C=C4)C4=C(NC5=CC=CC=C45)[C@@]3(C)C2=O)=C1 |
C27H36O8 | COC(=O)[C@@]12C(=O)[C@@](C)(O)[C@]1(C)C(C)=C[C@H]1[C@]34CC[C@H](OC(C)=O)C(C)(C)[C@H]3[C@H](C[C@@]12C)OC4=O |
C17H22N4O6 | CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(N2)C(=O)NC(=O)N1 |
C30H50O3 | CC(C)=CCC[C@@]1(C)O[C@H]1CC/C(C)=C/CC[C@]1(C)[C@H](C)CC/C(=C(\C)C=O)[C@H]1CCCO |
C30H44N6O4 | C[C@H](C=O)CCCCCC[C@H](CC[C@@H](NC1=NC=CC1)/C(=C/C(=O)O)[C@@H]1CCNC(N)=N1)CC1=CCC(=O)N=C1 |
C20H22O6 | CC(=O)OC/C=C/C#CC#C/C=C\C=C\[C@@H](CCOC(C)=O)OC(C)=O |
C43H48O24 | COC1=CC(/C=C/C(=O)OC[C@@H]2O[C@@H](OC3=CC(O)=CC4=[O+]C(C5=CC(O)=C(O)C(O)=C5)=C(O[C@@H]5O[C@H](CO[C@@H]6O[C@@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C=C34)[C@@H](O)[C@@H](O)[C@H]2O)=CC=C1O |
C51H98O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C24H27NO4 | COC1=CC=C(C2=COC3=C(CN4C[C@H](C)C[C@H](C)C4)C(O)=CC=C3C2=O)C=C1 |
C21H29N5O3S | CN(CC1=CC=CN=C1)CC1=NC(C2(O)CCN(C(=O)N3CCOCC3)CC2)=CS1 |
C55H86O23 | C=C(C)C[C@@H](C[C@]1(C)OC(=O)[C@]23CC[C@H]4C(=CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC[C@@H]31)OC(C)=O |
C7H9NO3 | O=C(O)[C@@H]1CC[C@@H]2CC(=O)N21 |
C5H11NO3S | C[S@@+]([O-])CC[C@H](N)C(=O)O |
C37H45NO11 | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C=C4C(=O)C(=CC(=O)C4=C3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C |
C14H18O5 | COC1=CC=C([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3O)C=C1OC |
C17H12O6 | CC(=O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1C |
C30H50O3 | C[C@H]1OC(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@H]5CC(C)(C)CC[C@]5(CO)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C15H27N3O2 | CC(=O)N1CC2(CN(CC(C)C)C[C@@H]3C[C@@H](O)CN32)C1 |
C20H23BrN2O3 | COC1=CC=C([C@H](CNC(=O)C2=CC=C(Br)C=C2)N2CCOCC2)C=C1 |
C20H30O4 | CC[C@@H]1OC(=O)[C@H](C)C(=O)/C(C)=C/[C@H](C)C[C@@H](C)C(=O)/C=C\[C@@H]1C |
C27H36N2O6 | COC1=CC=C(NC(=O)CN2CC[C@]3(O)CCCC[C@@H]3[C@H]2C2=CC(OC)=C(OC)C(OC)=C2)C=C1 |
C30H46N2O3S | C[C@H](CCC(=O)NC1=NC2=C(CCC2)S1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C43H84O5 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C |
C22H27N3O4 | CCCCCC(=O)NC1=NC=C2C(=O)C[C@H](C3=CC=C(OC)C(OC)=C3)CC2=N1 |
C18H17NO4 | COC1=CC=C(C(=O)C2=C(C)C3=CC(N)=CC=C3O2)C=C1OC |
C26H28O8 | C=CC(C)(C)C1=CC2=CC(OC)=C3O[C@@H](C)[C@H](C4=CC(OC)=C(O)C(OC)=C4)OC3=C2OC1=O |
C15H18O10 | O=C(O)CCC1=CC(O)=CC(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)=C1 |
C25H22N4O4 | N#CC1=CC=C(C(=O)NC2=CC=C([C@H]3OCC(=O)N(CC4=CC=CN=C4)[C@@H]3CO)C=C2)C=C1 |
C24H38O19 | OC[C@H]1O[C@@H](O[C@H]2[C@H]3OC[C@@H]2O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H]5OC[C@@H]4O[C@@H](O)[C@H]5O)[C@@H]2O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]1O |
C12H20O2 | C[C@]12CCC[C@](C)(O)[C@@H]1CC(=O)CC2 |
C22H21NO7 | COC(=O)C1=CC(OC)=C2C(C(=O)C3=CC=C(OC)C(OC)=C3)=CC=C(OC)C2=N1 |
C28H38O7 | C/C=C(\C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O |
C20H16O5 | COC1=CC=CC2=C1C(=O)C1=CC=C3C[C@@](C)(O)CC(=O)C3=C1C2=O |
C18H20ClN3O2S | CC(C)C1=C(C(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)N=C(Cl)S1 |
C28H35N3O7 | COC1=CC=C(OC)C(CC2(CN3CCC4=CC(OC)=C(OC)C=C4[C@@H]3C)C(=O)N(C)C(=O)N(C)C2=O)=C1 |
C20H20ClN5O3 | CCOC(=O)C1=NN(C2=CC=C(Cl)C=C2)[C@@H]2N(C)C3=CC=CC=C3C(=O)N(C)N12 |
C17H27N3O6S | CN(C)CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)C2=CC=CC=C2)[C@@H](O)[C@H]1O |
C19H20O6 | COC1=CC=C(C[C@H]2COC3=C(O)C(OC)=CC(OC)=C3C2=O)C=C1 |
C21H26O4 | COC1=C(CC=C(C)C)C(O)=C2C(=O)C=C(C)OC2=C1CC=C(C)C |
C27H25N3O3S | COC1=CC=CC=C1NC(=O)N1C[C@@H]2C[C@H](C1)C1=CC=C(C3=CC4=CC=CC=C4S3)C(=O)N1C2 |
C20H30O4 | CC(C)[C@]12C=C3CC[C@H]4[C@](C)(C(=O)O)CCC[C@]4(C)[C@@]3(CC1)OO2 |
C27H46O4 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C |
C37H58O10 | CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@H]2[C@H](C)[C@@H](O)CC=C(C)C)[C@@H]1OC(C)=O |
C25H21N3O4 | COC1=CC=C(C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@H]2C2=CC=C([N+](=O)[O-])C=C2)C=C1 |
C48H78O21 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CC[C@@H]([C@](C)(O)CO)[C@@H]4[C@H]4CC[C@@H]6[C@@]7(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@@H](O)[C@H](O)[C@H]3O)O[C@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C25H22O7 | O=C1C(O)=C(C2=CC=C(O)C(CC3=CC=CC=C3)=C2)OC2=CC(O)=CC(OCCCO)=C12 |
C21H26O6 | COC1=CC(CCC(=O)CCCCC2=CC=C(O)C(O)=C2)=CC(OC)=C1O |
C4H10OS4 | CSCS[S@+]([O-])CSC |
C27H44O3 | C=C1CC[C@@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCC(O)C(C)(C)O)CC[C@@H]12 |
C25H29N3O5 | COC1=CC=C(CCNC(=O)COC2=CC=C3N=C4CCCCCN4C(=O)C3=C2)C=C1OC |
C20H38N2O5 | CC(C)CCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO |
C36H70O5 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC |
C24H46O3 | CCCCCCCCCCCCCCCCCCC[C@H]1C[C@H](O)CC(=O)O1 |
C28H32N4O6S | CSCC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(O)=NC2=CC=CC=C2C1=O)C(=O)N1CCC(C(=O)O)CC1 |
C12H7NO3 | O=C1CC(=O)C2=C(C1=O)C1=CC=CC=C1N2 |
C21H38N4O6 | CC(=O)NCCCCCNC(=O)CCC(=O)NCCCCCN(C)C(=O)CCC(=O)O |
C36H62O10 | CC(C)(O)C/C=C/[C@@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C |
C16H20N4O2 | C1=CN=CC(C2=NN=C([C@H]3CCN(C4CCOCC4)C3)O2)=C1 |
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