formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C27H45NO3 | C[C@@H]1CC[C@@]2(NC1)O[C@H]1[C@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C31H35N3O5 | COC1=CC=CC(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCC2=CC=CC=C2)[C@H]4C(=O)NC2CCCCC2)=C1 |
C32H36ClN3O4 | C[C@H](CCC1=CC=CC=C1)N1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=CC(Cl)=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C24H26O7 | C=C(CCC=C(C)C)[C@H](O)CC1=C(OC)C(O)=CC2=C1C(=O)C1=C(O)C=C(O)C=C1O2 |
C25H36O5 | C=C(C)[C@@]1(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@@H]3O)O[C@@H]2O)CCC[C@H]1C |
C16H26O5 | CC(=CCCC(C)C(=O)O)[C@H]1CC[C@@](C)(O)[C@@H](OC=O)C1 |
C27H32O18 | O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)C(=C(O)/C=C/C2=CC=C(O)C=C2)C(=O)C1(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C26H20ClNO2 | O=C1[C@H]2[C@H](C(=O)N1C1=CC=CC(Cl)=C1)[C@H](C1=CC=CC=C1)C=C[C@H]2C1=CC=CC=C1 |
C16H25N7O8 | CNCC(=O)N[C@H](CO)C(=O)N[C@H]1[C@@H](O)[C@H](O)[C@H](N2C=CC(=N)N=C2O)O[C@@H]1C(N)=O |
C9H15NO2 | C=C(CC1CCCCC1)[N+](=O)[O-] |
C13H21NO3 | CC[C@H](NC(C)C)[C@H](O)C1=CC=C(O)C(O)=C1 |
C45H86O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC |
C22H31NO7 | CC[C@@H](O)[C@H]1CC[C@H]2O[C@@]34CCC[N+]1([O-])[C@@H]2[C@H]3[C@H](C)/C(=C1/OC(=O)C(C)=C1OC)O4 |
C29H48O | CC/C(=C\C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C33H48N2O9 | CC(=O)O[C@H](CCC1=CC(OCCO)=C(O)C=C1C1=CC=[NH+]C(N)=C1)C[C@@H](OC(C)=O)[C@H]1C[C@@H](CCO)CCC[C@@H](CO)C1 |
C21H32O3 | COC1=C(C(C)C)C=C2CC[C@H]3C(C)(C)CCC[C@@]3(O)CC2=C1O |
C28H46O | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C20H17N3O4 | CC1=CC(=O)OC2=CC(OCC(=O)NCC3=NC4=CC=CC=C4N3)=CC=C12 |
C23H32N4O3 | C[C@H]1CCC=C2C[C@H]3OC(=O)C(CN4CCN(C5=NC=CC=N5)CC4)[C@H]3[C@H](O)[C@@]21C |
C31H28O14 | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@@H](O)[C@@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C11H15NO | CCC(=O)C1=C(C)C=C2CCCN21 |
C29H36ClN3O4 | CC1CCC(N2C(=O)[C@@H]3[C@H](C(=O)NC4=CC=C(Cl)C=C4)[C@@H]4C=C[C@@]3(O4)[C@H]2C(=O)NC2CCCCC2)CC1 |
C20H19NO7 | CC(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3C(=O)N3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4 |
C25H28O7 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C(O)C2=C1O[C@@H](C1=C(O)C=C(O)C=C1O)CC2=O |
C17H20N2O3 | CC1=CC=CC=C1C(=O)N1CC2(CC(=O)N(CC3CC3)O2)C1 |
C21H19NO6 | CC1=CC(=O)OC2=CC(O[C@@H](C)C(=O)N[C@H](C(=O)O)C3=CC=CC=C3)=CC=C12 |
C55H69ClN10O14 | CC=C[C@@H]1C[C@H]2C(=O)O[C@@H](C)[C@@H](NC(=O)[C@H](C[C@H]3C[C@@H]3[N+](=O)[O-])NC(=O)C3=CC=C(Cl)N3O)C(=O)N[C@H]([C@H](C)C3=CC=CC=C3)C(=O)N[C@H](C[C@H]3C[C@@H]3[N+](=O)[O-])C(=O)N[C@H]([C@H](C)C3=CC=CC=C3)C(=O)N[C@@H]([C@H](C)CC)C(=O)N2C1 |
C22H21NO5 | CCCC1=CC(=O)OC2=C3CN(C4=CC=C(C(=O)OC)C=C4)COC3=CC=C12 |
C9H18N2O3 | CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O |
C11H20N4O11P2 | N=C1C=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCN)[C@@H](O)[C@H]2O)C(O)=N1 |
C31H29BrN2O6 | CCOC(=O)C1=C(C)C2(Br)[C@@H]3C(=O)N(C4=CC=C(C)C=C4)C(=O)C3C1(C)[C@H]1C(=O)N(C3=CC=C(C)C=C3)C(=O)[C@H]12 |
C31H28O14 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@H]1O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)[C@@H](O)[C@@H]1O |
C32H48N2O5 | CC(=O)NC1=CC=C(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)C=C1 |
C65H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C64H124O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C |
C19H24Cl4N2O2 | O=C(N[C@H](OC[C@@H]1CCCN2CCCC[C@H]12)C(Cl)(Cl)Cl)C1=CC=C(Cl)C=C1 |
C32H54O2 | C=C1CC[C@](C)(CC)[C@H]([C@H]2CC[C@H]3[C@@](C)(CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]34C)[C@H]2C)[C@H]1C |
C31H28N2O7 | CC(C)(C)OC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C2C(=O)C(OC3=CC=CC=C3)=COC2=C1 |
C21H28N2O8 | COC1=CC=CC=C1NC(=O)CNC(=O)C1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]12 |
C13H19NO3 | COC1=CC2=C(CCN(C)C2)C(OC)=C1OC |
C24H25N3O5S | COC1=CC2=C(C=C1OC)[C@H](C)N(C(=O)CSC1=NC(O)=CC(=O)N1C1=CC=CC=C1)CC2 |
C22H22N4O3 | CC(C)[C@@H]1NC(=O)C2=CC=CC=C2N(CC(=O)NC2=CC=C3C=CNC3=C2)C1=O |
C51H98O5 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OCCCCCCCCCCCCCCCCCC |
C47H82NO8P | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC |
C14H27N3O3S | CS(=O)(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCOCC1 |
C12H10N2O2 | CCN1C(O)=C(C#N)C(=O)C2=CC=CC=C21 |
C18H13NO7 | COC1=CC=CC2=C1C=C([N+](=O)[O-])C1=C(CC(=O)O)C=C3OCOC3=C12 |
C40H33N3O4 | O=C(N[C@H](CC1=CN(C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=N1)C(=O)O)OCC1C2=CC=CC=C2C2=CC=CC=C21 |
C12H14N2O | CC1=CC(=O)C2=CN3CCCCN3C2=C1 |
C40H48O16 | CC[C@@]1(O)C[C@H](OC2CCC(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)C2=C(C=C3C(=O)C4=C(O)C=CC(O)=C4C(=O)C3=C2O)[C@H]1C(=O)OC |
C24H30N2O5 | COC(=O)N1C2=CC=CC=C2[C@]23CCN4CCC[C@@]5(CC[C@@]12[C@](CO)(C(=O)OC)C5)[C@@H]43 |
C20H30O2 | CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1CC2 |
C26H28N6O8 | NC(=O)CC[C@H](NC(=O)[C@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)N[C@@H](CC(N)=O)C(=O)O |
C21H17N5O4 | O=C1[C@H]2CC3=C(CN2C(=O)CN1/N=C/C1=CC=CC([N+](=O)[O-])=C1)NC1=CC=CC=C31 |
C65H116O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C21H24O10 | C[C@@H]1O[C@@H](O[C@@H]2CC3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
C52H100O6 | CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C31H36O7 | CC(C)COC1=CC=CC([C@@H]2CC(=O)OC3=CC4=C(C(=O)O[C@@H](C)CCCC(=O)CCCC=C4)C(O)=C32)=C1 |
C12H20O2 | C[C@H]1C[C@@H](O)C[C@@]2(C)CCC(=O)C[C@H]12 |
C15H22O3 | CC1=C2CC[C@]2(C)[C@@]2(O)C[C@@](C)(CO)C[C@H]2C1=O |
C15H24O4 | C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@H](O)[C@@H]2C1 |
C46H80N2O13 | CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC |
C73H80N4O12 | C/C=C(\C(=O)O[C@@H]1CC2=C3O[C@@]1(C)[C@H]1CC4=C(CC[C@H]1[C@@H]1CCC5=CC=C(O)C=C5[C@@H](CO)[C@@H](C5=CC=NC(N)=C51)C3=C1OC(CO)=CC(=O)C1=C2O)C1=C(N=C4)N[C@@H](C)C=C1)[C@@]1(O)C[C@@H]2C3=CC=CC4=C3[C@]3(C=C[C@@H]2[C@@H]1C3)C[C@H](C[C@H](O)CC(C)C)[C@H]4O |
C79H124O41 | CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)[C@H](C)[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O... |
C32H40O8 | C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4O |
C20H22N2O2 | COC1=CC=C(CCNC(=O)CC2=CN(C)C3=CC=CC=C23)C=C1 |
C22H28O7 | COC1=CC(C[C@H]2[C@@H](OC)OC[C@@H]2[C@H](OC)C2=CC=C(O)C(OC)=C2)=CC=C1O |
C20H34N4O2S | CN(C)CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)C1=CC=CC=C1 |
C51H98O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C15H24O | C=C1[C@H](O)C[C@H]2[C@@H]3CC[C@H](C)[C@]12CC3(C)C |
C15H22O3 | C[C@H]1CC(=O)C=C2C(=O)C[C@H](C(C)(C)O)C[C@]21C |
C13H18O5 | COC(=O)CCC1=CC(C)=C(CCC(=O)OC)O1 |
C17H18O4 | O[C@@H]1C[C@@H]2CC3=CC4=C(C=C3[C@]13C=C[C@H](O)C[C@H]23)OCO4 |
C19H22N2O2 | C/C=C1/CN2[C@H]3C[C@@]45C6=CC(O)=CC=C6N[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@H]5O |
C27H33N5O5 | COC1=CC=C(C(=O)N2CCN(C(=O)C3=CC=C(N(C)C)C=C3)[C@@H](C(=O)N[C@@H]3CCCNC3=O)C2)C=C1 |
C37H70O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCC |
C9H12O6 | CC(=O)OCC1=C[C@H](O)[C@H](O)[C@@H](O)C1=O |
C21H34O3 | COC[C@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 |
C14H28N2O5S | CCCS(=O)(=O)N[C@H]1CO[C@@H](CN2CCC[C@@H]2COC)[C@@H]1O |
C30H42O6 | CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C |
C25H32O13 | CO[C@H](COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2[C@@H]1CC(=O)[C@@H]2C)C1=CC=C(O)C(O)=C1 |
C8H11N5O | CN1C(N)=NC2=C(C1=O)N(C)C=[N+]2C |
C40H76O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C25H21NO4 | COC1=CC=C(C2=CC(=O)OC3=C4CN(C5=CC=CC=C5C)COC4=CC=C23)C=C1 |
C65H118O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C27H32N4O11 | CC(=O)N(O)CCCCNC(=O)[C@H](COC(=O)C1=CC=CC(O)=C1O)NC(=O)[C@H]1N=C(C2=CC=CC(O)=C2O)O[C@@H]1C |
C31H39NO7 | COC1=CC=C2C=C1C1=CC(=CC=C1OC)[C@H]1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3CCCC(C[C@H](O)CC2)N13 |
C26H45NO6S | C[C@@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C15H21NO2 | CCOC(=O)C1(C2=CC=CC=C2)CCN(C)CC1 |
C30H49NO4 | CC(=O)O[C@H]1CC[C@@]2(C)[C@H](C1)[C@H](O)C[C@H]1[C@@H]3CC[C@H]([C@@H](C)[C@@H]4[C@H](O)C[C@@H](C)CN4C)C(C)=C3C[C@@H]12 |
C16H22O3 | COC(=O)C1=C[C@@]2(C)CC[C@@H]3[C@@H](C)CC(=O)[C@]32[C@@H]1C |
C15H22O3 | C[C@@H]1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C[C@@]3(C)C[C@H]12 |
C27H25N3O6 | CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCC3=NC4=CC(C)=CC=C4N3)C(=O)[C@@]12C |
C30H38O8 | C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(=O)C4=CC=C(O)C=C4)C[C@@H]12)[C@@H](OC)O[C@H]3OC(C)=O |
C27H41NO8 | CO[C@H](/C=C/CC/C=C\C(=O)O)[C@H](O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)CCCC1CC(=O)NC(=O)C1 |
C28H22O6 | OC1=CC=C(C=CC2=CC(O)=CC3=C2[C@H](C2=CC(O)=CC(O)=C2)[C@@H](C2=CC=C(O)C=C2)O3)C=C1 |
C23H19NO6 | CC1=CC2=C(C(C)=C(CC(=O)NCC(=O)O)C(=O)O2)C2=C1C(C1=CC=CC=C1)=CO2 |
C19H22O7 | COC1=CC(O)=C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@H](O)[C@@H](O)C/C=C\C2=C1 |
C60H116O6 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C14H20O3 | CC/C=C/C=C/[C@]1(C)OC(CC(C)O)=CC1=O |
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