formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C25H28Cl2O6 | C/C(C=O)=C\CC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C[C@]1(Cl)C(=O)C1=C(O)C=C(O)C=C1C2=O |
C53H102O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C |
C20H23NO4 | CC[C@H](C)NC(=O)CC1=C(C)C2=C(C=C(C)C3=C2OC=C3C)OC1=O |
C44H84O6 | CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C34H53ClN6O12S | CC(C)[C@@H](OC1OCC(O)C(O)C1O)[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)OS(=O)(=O)O)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(Cl)CC21 |
C3H6OS | CC(=O)CS |
C19H38O3 | CCCCCCCCCCCC/C=C/C[C@H](O)C[C@H](O)CO |
C25H23N3O | CN(C)C1=CC=C([C@@H](/C=C2\C=CC3=CC=CC=C3N2N=O)C2=CC=CC=C2)C=C1 |
C30H39N3O4S | CSC1=CC=CC(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCCC2)[C@@H]4C(=O)NC2CCCCC2)=C1 |
C27H26O18 | O=C(O)C1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C(O[C@@H]5OC(C(=O)O)[C@H](O)[C@H](O)C5O)=C4)OC3=C2)C(O)[C@@H](O)[C@H]1O |
C36H58O22 | COC[C@@H]1O[C@H](O[C@H]2OC[C@H]3O[C@@]4(O[C@H]3[C@@H]2O)O[C@@H](C)[C@](O)(C(C)=O)[C@@H]2OCO[C@@H]24)[C@@H](OC)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](OC)[C@@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H]1O |
C91H172O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C24H23NO5 | CCOC1=CC=CC=C1NC(=O)CC1=C(C)C2=C(C=C(C)C3=C2OC=C3C)OC1=O |
C31H35NO8 | CC[C@H]1C=C[C@@H]([C@@H](O)C=C(C)C)OC(=O)C(C)=C[C@@H]2C(=O)NC3=CC(=O)C4=C(C=C(C)C(O)=C4C(C=O)C1)[C@@]32O |
C20H24O4 | CC1COC2=C1C(=O)C(O)=C1C2=CC(=O)[C@H]2C(C)(C)CCC[C@]12C |
C20H34O5 | C=C(CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@]1(C)O)[C@H](O)CO |
C29H34O9 | CC1=C[C@H]2OC3C[C@H]4OC(=O)/C=C\C=CC5OC(C/C(C)=C\C(=O)OC[C@@]2([C@@H]2OC12)C4(C)[C@]31CO1)OC5C |
C36H38O7 | O=C(CCCCCCCCC1=CC=CC=C1)C1=C(O)C=C(O)C([C@@H]2C[C@@H](C3=CC=C(O)C=C3)OC3=CC(O)=CC=C32)=C1O |
C34H47N3O6 | CC[C@H](CC[C@H](CC(=O)CCC1=CC=C(O)C(OC)=C1)OC(C)=O)CC1=C(C[C@H](CCCO)C2=CC=NC(N)=C2)CN=C1 |
C33H30N2O7 | CC1=C(CC(=O)NCCCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C15H24O3 | C[C@]12CC[C@@H]3C[C@@]1([C@H](O)CC2)[C@@]1(C)OC[C@]3(C)O1 |
C22H25ClO5 | CCC(=O)O[C@]1(C)C(=O)C2=COC(C=CC(C)=C[C@@H](C)CC)=CC2=C(Cl)C1=O |
C56H75ClO18 | CC(=O)[C@](C)(O)[C@@H](O)C[C@@H]1C[C@]23OC(=O)/C(=C(\O)[C@@]4(C)[C@H]5[C@H](C=C[C@H]4[C@H](C)/C=C\C[C@]2(C)C=C1C)[C@@H](O[C@H]1O[C@H](C)[C@@H](O)[C@H](O[C@H]2O[C@H](C)[C@@H](OC(=O)C4=C(O)C=CC(Cl)=C4C)[C@H](O)[C@H]2O)[C@H]1O)[C@H](C)C[C@@H]5C)C3=O |
C65H110O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C25H26N4O5 | CCOCCCN1CC(=O)N2[C@H](C3=CC=CC([N+](=O)[O-])=C3)C3=C(C[C@H]2C1=O)C1=CC=CC=C1N3 |
C20H33NO7 | CC[C@@H](C)C(=O)O[C@@H]1CCN2CC=C(COC(=O)[C@@](O)([C@H](C)O)C(C)(C)O)[C@H]12 |
C18H29NO4 | CCC(C)/C=C(C)/C=C/C=C/C(=O)N[C@H](CO)[C@](C)(O)C(C)=O |
C21H29NO4 | CCC(NCCC1=CC=C(OC)C(OC)=C1)=C1C(=O)CC(C)(C)CC1=O |
C24H24N2O5 | CC(C)[C@H](NC(=O)C1=CC=CC2=C1C1=CC=CC=C1C2=O)C(=O)N1CCC[C@H]1C(=O)O |
C13H26O2 | CCCCCCCC(=O)OC[C@H](C)CC |
C21H23N3O5 | O=C(O)CCC1NC2(C(O)=NC3=CC=CC=C32)[C@@H]2C(=O)N(C3CCCC3)C(=O)[C@H]12 |
C55H106O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C66H98O26 | CO[C@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](C)O[C@@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@H]5CC[C@@]6(C)C(=CC[C@]7(O)[C@@H]6[C@H](OC(C)=O)[C@@H](OC(=O)/C=C/C6=CC=CC=C6)[C@]6(C)[C@H](C(C)=O)CC[C@@]67O)C5)O[C@@H]4C)O[C@@H]3C)C[C@H]2OC)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C17H24N2O3 | C[C@@H]1C[C@H](C)CN(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)C1 |
C18H16BrN3O3 | COC1=CNC(C(=O)N2CCC3=C(C2)C2=CC=CC(Br)=C2N3)=CC1=O |
C22H36N4O6S | CSCC(=O)N[C@H]1CCN(C(=O)CCC(=O)O)[C@H](C(=O)N[C@@H](CC2CCCCC2)C(N)=O)C1 |
C32H54N4O7 | C=C1/C=C\C(=O)N(C)CC(=O)N[C@@H](C(O)C(N)=O)C(=O)O[C@@H](C(C)CCCCCCCCCCCCCC)[C@H](C)C(=O)N1 |
C10H16O2 | CC(C)[C@@H]1CC[C@]2(C)O[C@@H]2C1=O |
C28H30O17 | O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=C(O)C=C2)OC2=CC3=C(OCO3)C(O)=C12 |
C20H18O7 | CC(C)=CCC1=C(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)C=CC(O)=C1O |
C7H14O6 | CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O |
C34H50O13 | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C[C@H](O)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C38H46N4 | C=C1C2C[C@@H]3N(CC[C@@]34C3=CC=CC(C[C@@H]5C6=NC7=CC=CC=C7[C@@]67CCN6C[C@@H](CC)C5C[C@H]67)=C3N[C@@H]14)C[C@H]2CC |
C20H20N4O4 | COC1=CC=CC(N2C(=O)[C@@H]3CN(C(=O)NC4=CC=CC=C4)CCN3C2=O)=C1 |
C30H47NO4 | CCCCC[C@@H]1CC[C@H](C)CCCCC(=O)N(C)[C@@H](CC2=CC=C(OCC=C(C)C)C=C2)C(=O)O1 |
C85H160O17P2 | CCCCCC/C=C\CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C36H50O4 | C[C@@H](CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1)[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]3C[C@@H](O)[C@]12C |
C22H16N2O3 | CC1=CC=C(C2=CC(=O)C3=CC(NC(=O)C4=CC=NC=C4)=CC=C3O2)C=C1 |
C25H35NO6 | CC1=CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(N[C@H](C(=O)O)[C@H](C)O)C3=O)[C@@H](C)CC[C@]12C |
C22H28O3 | CO[C@@]12C=CC(=O)C=C1C1=C(CO2)[C@@H](C)CCC2=C1CCCC2(C)C |
C21H20O12 | O=C1C(O)=C(C2=CC=C(O)C=C2)OC2=C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=CC(O)=C12 |
C59H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC |
C54H104O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC |
C9H9NO2 | O=C1C[C@H](CO)C2=CN=CC=C12 |
C50H78O10 | COC1=CC=C(C[C@H]2C(=O)OC[C@@H]2CC2=CC=C(OCCCCCCCCCCCCCCC(=O)O)C(OCCCCCCCCCCCCCCC(=O)O)=C2)C=C1OC |
C19H18N2O2S | COC1=CC=C(C2=NC(CCNC(=O)C3=CC=CC=C3)=CS2)C=C1 |
C23H24N6O4 | C=CCNC(=O)C1=CC=CC(N2N=NN=C2[C@@H]2C3=C(OC)C4=C(C=C3CCN2C)OCO4)=C1 |
C20H20O5 | CC(C)(O)C1CC2=C(C=CC3=C2O[C@H](C2=CC=C(O)C=C2)CC3=O)O1 |
C45H86O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C29H38O4 | C=C1C[C@@H]2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](OC(=O)C4=CC=CC=C4)CC[C@@H]3C12 |
C18H14O5 | COC(=O)[C@@H](OC1=CC=C2C=CC(=O)OC2=C1)C1=CC=CC=C1 |
C11H18O2 | C=C[C@](C)(CCCC(=C)C)OC=O |
C6H10O6 | COC(=O)[C@H](O)[C@@H](O)C(=O)OC |
C47H90O6 | CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C30H40O8 | C[C@@H](CC(=O)C[C@](C)(O)C1=CC(=O)[C@]2(C)[C@]1(C)C(=O)C=C1[C@]23O[C@H]3C[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)C(=O)O |
C44H63N5O8S2 | CC(=O)O[C@H]1C[C@@H](O)CCC2([C@H](C)O)C#C[C@H]3C[C@H]4C#C[C@H](CNC[C@]5(C4)C[C@@H](CCN5)OC4=C(O)C=C(C(O)O)C(=C4)C[C@@H]13)SSCC1(CCCCC1)NC(=N)NC2 |
C33H44ClN3O4 | CC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N([C@@H]2CCC[C@H](C)[C@@H]2C)[C@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1Cl |
C33H32N2O6 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=CC(OC(=O)[C@H](CC3=CNC4=CC=CC=C34)NC(=O)OC(C)(C)C)=CC=C12 |
C24H21NO2 | O=C1C[C@@H](C2=CC=CC=C2)N(C(=O)C2=CC=CC=C2)[C@H](C2=CC=CC=C2)C1 |
C26H23N3O4 | COC1=CC=C(OC2=CC(C3=CC=C(C(=O)NCC4=CC=CC(OC)=C4)C=C3)=NC=N2)C=C1 |
C16H19NO2 | COC1=CC=C(CNCC2=CC=CC=C2)C=C1OC |
C26H32N2O5 | CN1[C@H]2C[C@@H]3[C@@H](CO[C@@]4(C)O[C@]5(C[C@@H]34)O[C@@H](CO)CC5=O)[C@@H]1CC1=C2N(C)C2=CC=CC=C12 |
C20H28O4 | C[C@H]1C[C@@H](O)[C@]23C(=CCC[C@@H]2[C@@]1(C)CCC1=COC=C1)COC3O |
C14H23NO4 | CC(C)[C@](C)(O)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12 |
C32H43NO5 | COC1=CC2=C(C=C1O)CC#C[C@H]([C@H](O)CCCC1([C@@H]3CN[C@@H]4CC(=O)CC[C@@H]4C3)CCCC1)C(=O)CC2 |
C10H18 | CC(C)[C@@]12CC[C@H](C)[C@@H]1C2 |
C65H126O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C35H42O15 | C[C@H](OC(=O)[C@@](O)(CC1=CC=C(O)C=C1)[C@@H](C)O)[C@@](O)(CC1=CC=C(O)C=C1)C(=O)OCC1=CC=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 |
C35H43N3O5 | COC1=CC=C(CN2C(=O)[C@@H]3[C@H](C(=O)NC4=CC=C(C(C)C)C=C4)[C@@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1 |
C28H27NO3 | CC1=C(CC2=CC=CC=C2)C(=O)OC2=C(C)C3=C(C=C12)CN(CCC1=CC=CC=C1)CO3 |
C15H13NO4 | O=C(CC1=CC=CC=C1)OCC1=CC=CC=C1[N+](=O)[O-] |
C22H27BrO4 | CC(=O)OC1=CC2=C(C=C1Br)[C@@H]1CC[C@]3(C)[C@H](OC(C)=O)CC[C@H]3[C@H]1CC2 |
C35H50N2O12 | COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(/C)[C@H](OC(N)=O)[C@@H](OC)/C=C/C=C(/C)C(=O)NC(=C([C@H](OC)C(=O)C[C@@H](C)O)C1=O)C2=O |
C19H27N5O2 | CCNC(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2C1=CC(C2=CC=CO2)=NN1C |
C22H22O12 | COC1=C(O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]3O)C(=O)C2=C1O |
C16H14O2 | O=C(CC1=CC=CC=C1)C(=O)CC1=CC=CC=C1 |
C14H14N2O4 | COC(=O)C1=CC2=CC=C(N)C3=C2N1C(=O)OC3(C)C |
C21H32N2O2 | C/C(=N/O)C1=CC[C@@H]2[C@H]3CC[C@H]4C/C(=N\O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C14H13NO4 | COC1=CC2=NOC(C3=CC=C(C)O3)=C2C=C1OC |
C28H38O12 | CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(/CO)[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C |
C24H20O12 | O=C1C=CC2=CC=C(O)C(C3=C4OC(=O)C=CC4=CC(O)=C3O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C2O1 |
C19H32O3 | C=CC(=C)CC[C@H]1[C@H](O)C[C@H](O)[C@H]2[C@](C)(CO)CCC[C@]12C |
C28H24Cl2O7 | COC1=CC(C)=C2C(=C1)O[C@@]1(C)CC3=CC4=C(C(=O)C5=C(O)C(Cl)=C(O)C(Cl)=C5C4(C)C)C(O)=C3[C@@H]2O1 |
C29H44O5 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1C[C@@H]3O)C(C)C(=O)O |
C14H12Br2O5 | OC1=CC(COCC2=CC(O)=C(O)C(Br)=C2)=CC(Br)=C1O |
C15H22O9 | OCC1=C[C@@H](O)[C@@H]2C=CO[C@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H]12 |
C26H34O8 | CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C |
C9H19NO | CC[C@@H](O)C[C@@H]1CCCCN1 |
C33H38O23 | O=C(OC1=CC2=C(C(O)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O |
C24H30N4O3 | CN1C=C(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2C2=CC=C(N3CCOCC3)N=C2)C2=CC=CC=C21 |
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