formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H35NO8 | COC(=O)C1=C2[C@]3([C@@H]4C[C@H]5C(CC[C@@H](C)N53)[C@@]2(OC(C)=O)C4)[C@H]2CC[C@@H](CC(=O)O)[C@@H](O)[C@@H]2[C@H]1O |
C27H35N3O4S | COC1=CC=C(C(=O)NC2=NC3=C(C[C@]4(C)CC[C@H]([C@H](C)C(=O)NC5CC5)[C@H](O)[C@H]4[C@@H]3C)S2)C=C1 |
C30H46O6 | C[C@]1(C(=O)O)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C11H7NO4 | COC(=O)C1=CC=C2C(=O)C=CC(=O)C2=N1 |
C19H18N2O3 | COC1=CC=C(/C=C2\NC(=O)[C@@H](CC3=CC=CC=C3)NC2=O)C=C1 |
C18H24O4 | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@@H]1[C@@H](O)[C@@H](O)[C@@H]2O |
C24H27NO4 | COC1=CC=C(C2=C(C)OC3=C(CN4CCC[C@@H](C)C4)C(O)=CC=C3C2=O)C=C1 |
C20H32O4 | C/C1=C/C[C@]2(C(C)C)CC[C@@](C)(O2)[C@@H]2CC[C@@](C)(O2)[C@@H](O)CC1=O |
C33H32N4O3 | O=C(NC1CCCC1)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2C3=CC=CC=C3C(=O)N21 |
C25H36O4 | C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](OC(=O)/C(C)=C/C)[C@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 |
C25H36N4O3 | CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CNC(=O)C3=CC=CN=C3)C=C2C)CC1 |
C23H26N2O5 | COC1=CC=C(C2=COC3=C(CN4CCN(C)CC4)C(O)=CC=C3C2=O)C=C1OC |
C36H38O17 | O=C(/C=C\C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C=C3)O[C@H]3C=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C27H22N2O10S2 | COC1=CC=C2C=C1OC1=CC=C(C=C1O)[C@H](O)[C@]13SS[C@]4(C(=O)N1C)[C@H](O)C1=COC=C[C@H](OC2=O)[C@H]1N4C3=O |
C20H26N4O | CC(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2C1=CC(C2=CC=CC=C2)=NN1C |
C19H28O13 | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C24H38O4 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C |
C44H82NO8P | CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C17H28O3 | C=C[C@]1(C)C[C@H](OC(C)=O)[C@@H](C(C)(C)O)C[C@H]1C(=C)C |
C35H62O6 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC[C@@H]5O[C@H](O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C |
C27H40O15 | CC(=O)OC[C@]1(O)[C@H]2[C@H](OC(=O)CC(C)C)OC=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)[C@H]2C[C@@H]1OC(C)=O |
C16H22N2O7 | CC(=O)NC1=CC=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C=C1 |
C17H22O4 | CC(=O)O[C@@H]1C(C)=CC(=O)C2=C(C)C(=O)C[C@@H](C(C)C)[C@@H]21 |
C16H21N3O3 | COC1=CC=C2NC(=O)[C@]3(CCN(C(=O)NC(C)C)C3)C2=C1 |
C16H17NO7S | CC1=CC(=O)OC2=CC(OCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)=CC=C12 |
C15H22O2 | C=C(C)C1=C2C[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@H](C)CC1 |
C28H46O3 | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CCC4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C |
C23H31N5O2 | O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2CN1CCN(C2=CC=CC=N2)CC1)C1=CC=CO1 |
C20H24N2O7 | COC1=CC=C(CNC(=O)C[C@@H]2O[C@H](CNC(=O)C3=CC=CO3)[C@@H](O)[C@H]2O)C=C1 |
C8H8O4 | COC(=O)C1=CC=CC(O)=C1O |
C10H18O2 | C[C@]1(CO)[C@H]2CC[C@]1(C)[C@@H](O)C2 |
C21H32O9 | C/C1=C/C[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1 |
C21H22N2O8S2 | COC1=CC=C([C@H]2SS[C@@]34C[C@]56O[C@H]5C=C[C@@H](O)[C@@H]6ON3C(=O)[C@@H]2N(C)C4=O)C(O)=C1OC |
C26H35NO7 | C[C@@H]1C[C@H]2O[C@@](O)([C@@H]1OC(=O)C1=CC=CN=C1)[C@@H](O)[C@@]1(C)CC[C@H](O1)C(C)(C)/C=C/[C@H](C)C2=O |
C22H16O5 | COC1=CC=CC2=C1C(=O)C(=O)C=C2C1=CC=C(O)C2=C(OC)C=CC=C12 |
C25H24O14 | O=C(O)CCC(=O)OC[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H](O)[C@H](O)[C@H]1O |
C25H30O6 | COC1=CC=C2OC[C@H]([C@@H]3COC4=CC=C(OC5CCCCC5)C=C4[C@@H]3O)[C@H](O)C2=C1 |
C28H27ClN4O2 | COC1=CC=C(N2CCN3C4=CC(Cl)=CC=C4C[C@]4(C(=O)N(C5=CC=CC=C5)N=C4C)[C@H]3C2)C=C1 |
C20H30O6 | CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@](C)(O)[C@]2(O)CC1 |
C56H108O6 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C5H7BrN2O3 | CO[C@H]1NC(=O)NC(=O)[C@H]1Br |
C16H26N6O12S | C[C@@H](NC(=O)[C@H](COC(N)=O)N(C)C(=O)CNC(=O)[C@H](O)CO)C(=O)N[C@H]1CN(S(=O)(=O)O)C1=O |
C30H42O10 | CO[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](OC(C)=O)[C@]3(/C=C(\C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C)O4)C2(C)C |
C15H30O3 | C[C@H]1[C@H]([C@](C)(O)CCCC(C)(C)O)CC[C@@]1(C)O |
C41H32O27 | O=C(O)C[C@@H]1C(=O)O[C@@H]2C(COC(=O)C3=CC(O)=C(O)C(O)=C3)O[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C3=CC(O)=C(O)C4=C3[C@H]1[C@H](O)C(=O)O4)[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 |
C25H30N2O6 | COC1=CC=C2C(=C1)C=CN2CCCNC(=O)CC1(C2=C(O)C(=O)C=C(C)O2)CCOCC1 |
C22H28N2O3S | CC[C@H]1CN(S(=O)(=O)C2=CC=CC=C2)CC[C@H]1CC(=O)NCC1=CC=CC=C1 |
C55H106O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C15H26O3 | C=C(/C=C/[C@@H](CC[C@H](C)O)C(C)C)CCC(=O)O |
C17H18O6 | COC1=CC(C[C@@]2(O)COC3=CC(O)=CC=C3[C@H]2O)=CC=C1O |
C15H14O4 | C=CCOC1=CC(OCC=C)=C2C=CC(=O)OC2=C1 |
C5H9O7P | O=C(O)C[C@](O)(C[PH](=O)O)C(=O)O |
C44H36N2O9 | COC1=CC=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)N(C)[C@@H](CC(=O)C[C@H]3C4=C5OCOC5=CC=C4C4=CC=C5C=C6OCOC6=CC5=C4N3C)C2=C1OC |
C61H108O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C49H94O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C20H28O3 | CC/C=C\C/C=C/C=C/C=C\[C@@H]1OC(=O)CCC/C=C\C[C@H]1O |
C21H20O6 | COC1=CC=C([C@@H]2C3=CC4=C(C=C3C[C@H]3COC(=O)[C@@H]32)OCO4)C=C1OC |
C25H32NO2.HI | C[N+]12CCCC[C@@H]1[C@H](COC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1)CCC2.[I-] |
C17H16ClNO4 | COC1=CC=CC(C(=O)N[C@@H](CC(=O)O)C2=CC=C(Cl)C=C2)=C1 |
C47H70O14 | CC1=C[C@@H](C)C[C@]2(C)CC[C@H](O2)[C@]23CC[C@](C)(C[C@H](O2)C2O[C@@](C)(CC2=O)[C@H](O)[C@H]2CC[C@@]4(CCC[C@@H](O4)[C@H](C)C(=O)O[C@H]4CC([C@]5(O)OCC[C@H](C)[C@@H]5O)OC4/C=C/1)O2)O3 |
C21H30O6 | COC(=O)C1=CCC[C@H]2[C@@]1(CO)CC[C@@H](C)[C@]2(C)CCC1=C[C@@H](O)OC1=O |
C25H30O11 | COC1=CC([C@@H]2OC3=C(OC)C=C(C(C)=O)C=C3[C@H]2CO)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C17H20O7 | C=C(CO)[C@H]1CC[C@@](CC(=O)C2=CC(O)=CC=C2O)(C(=O)OC)O1 |
C32H49NO11 | C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@H]3[C@H]2O[C@H](C[C@@H](/C=C/C/C=C/C=C/C(=O)O)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C |
C56H100O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C25H26O7 | CC1(C)C=CC2=C(O)C(C[C@@H](O)C(C)(C)O)=C3OC=C(C4=CC=C(O)C=C4)C(=O)C3=C2O1 |
C18H16O4 | COC1=C(C2=CC=CC=C2)C(=O)[C@](O)(C2=CC=CC=C2)[C@H]1O |
C21H18O12 | O=C(O)C1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C=C2)=CC3=O)C(O)[C@@H](O)[C@@H]1O |
C22H32O6 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H]([C@H](O)C(=O)[C@@H](C)[C@]2(O)CCC2=COC=C2)C1(C)C |
C29H36O11 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)[C@H](O)[C@@](O)([C@@H](OC(=O)C4=CC=CC=C4)[C@H]21)C3(C)C |
C23H14N2O2 | CC1=CC=C(C2=CN=C3C4=CC=CC=C4C(=O)N4C5=CC=CC=C5C2=C34)O1 |
C26H43N3O4S2 | C[C@H](C(=O)N1CCN(C)CC1)[C@@H]1CC[C@@]2(C)CC3=C(N=C(CS(=O)(=O)C(C)(C)C)S3)[C@@H](C)[C@@H]2[C@H]1O |
C50H96O6 | CC(C)CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C22H24O12 | COC1=CC(O)=C2C(=O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](C3=CC=C(O)C(O)=C3)OC2=C1 |
C18H20O6 | CC1=CC(=O)O[C@@]2(C)C1=CC(=O)[C@]1(C)[C@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C |
C21H25N7O4S | CN1C=C(C2=CC=C3OC[C@@H]4CN(S(=O)(=O)C5=CN(C)N=C5)CCN4CC(=O)NC3=C2)C=N1 |
C28H32O16 | COC1=CC2=CC=C1O[C@@H]1O[C@H](COC(=O)C3=CC=C(O[C@@H]4O[C@H](COC2=O)[C@@H](O)[C@@H](O)[C@H]4O)C(OC)=C3)[C@@H](O)[C@H](O)[C@H]1O |
C12H15NO3 | COC1=CC2=C(C=C1O)CN(C(C)=O)CC2 |
C20H26O2 | CC(C)C1=CC=C2C(=C1)C(=O)C=C1C(C)(C)[C@@H](O)CC[C@@]12C |
C15H13NO4 | COC1=C(O)C=C(O)C2=C1N(C)C1=CC=CC=C1C2=O |
C35H54O14 | C[C@@H]1O[C@H](O[C@@H]2CC[C@@]3(CO)C4CC[C@@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@H]4CC[C@@H]3C2)[C@@H](O)[C@@H](O)[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
C34H66O5 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC |
C20H25N5O5S2 | CC1=NC(C(=O)N2CC[C@H](NC(=O)CO)C[C@H]2C(=O)N[C@@H](CC2=CC=CS2)C(N)=O)=CS1 |
C16H18O8 | O=C(/C=C\C1=CC=C(O)C=C1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@H]1O |
C40H70O14 | CO[C@@H]1CO[C@@H](O[C@@H]2[C@@H](OCC[C@@H](CC[C@@H](C)[C@H]3[C@@H](O)[C@@H](O)C4[C@]5(O)C[C@H](O)C6C[C@@H](O)CC[C@]6(C)C5CC[C@@]43C)C(C)C)OC[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
C38H41N7O16 | C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)C2=CC=CC(O)=C2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)C1=CC=CN=C1 |
C22H22O10 | COC1=CC(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2C(=O)C(C3=CC=C(O)C=C3)=COC2=C1 |
C59H106O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C17H15ClN4OS | CCOC1=CC=C(C2=NN=C3S[C@H](C4=CC=C(Cl)C=C4)NN32)C=C1 |
C25H42O8 | C=C(C(=O)OCC)[C@@H]1CC[C@@](C)(O)[C@H]2CC[C@](C)(O2)[C@@H](OC(C)=O)CC[C@](C)(O)[C@H](OC)C1 |
C29H48O9 | CC[C@H]1C[C@@H](C)C(=O)/C=C\C(C)=C/[C@H](C)[C@@H](CC)OC(=O)C[C@@H](O)[C@H](C)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C22H33NO6 | CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C |
C18H20O6 | COC1=CC=C2C[C@@H](C3=CC(O)=C(OC)C(O)=C3OC)COC2=C1 |
C31H34O12 | C=C[C@@](C)(O)CCC=C(C)C(=O)OC[C@@H]1O[C@@H](C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)[C@@H](O)[C@@H](O)[C@H]1O |
C59H114O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C64H124O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C17H21BrClN9O2 | NC[C@@H]1[C@@H]2CN3C(=O)C4=CC(Br)=CN4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(N=C(N)N[C@@H]2O)[C@@H]1Cl |
C23H25N5O6 | C[N+](C)(C)[C@@H](CC1=CN([C@@H]2CCN3C4=C2C(=O)C(=O)C2=C4C(=CN2)C[C@H]3C(=O)O)C=N1)C(=O)O |
C13H12N2O2 | CC(=O)C(=CNC1=CC=C(C#N)C=C1)C(C)=O |
C18H28O | C1=C2[C@@H](CCC1)C1(CCCCC1)O[C@@H]1CCCC[C@@H]21 |
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