formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C59H59N3O9 | CCC1=CC2=C(N1)N1CCN[C@H]3C#C[C@@H](CC4=CC2=CC=C4)C2=C(OC[C@H](CO)CC4=CC=C(C=C4CO)C[C@H]31)C(OC)=C(OCC[C@@H](O)/C=C/C1=CC=CC=C1)C1=C2OC(C2=CC=C(O)C=C2)=CC1=O |
C23H24O7 | COC1=CC=C(C2=C(C)OC3=CC(OCC(=O)OC(C)C)=CC=C3C2=O)C=C1OC |
C24H40O23S | O=S(=O)(O)OC[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H]4OC[C@@H]3O[C@@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]3O)[C@H]4O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O |
C58H112O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C11H22 | CC(C)C/C=C/[C@@H](C)C(C)C |
C41H64O19 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(CO)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
C30H52O3 | CC(C)=CCC[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]3CC[C@]12C |
C26H30O14 | CC(=O)OC[C@]12O[C@H]1[C@@H](OC(=O)C1=CC=C(OC(C)=O)C=C1)[C@@H]1C=CO[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 |
C23H19NO3 | CCC1=CC=CC(N2COC3=CC=C4C(=C3C2)OC(=O)C2=CC=CC=C24)=C1 |
C4H4N6O | NC1=NC2=C(NN=N2)C(=O)N1 |
C59H106O6 | CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC |
C32H39N3O7 | CCNCOC1=CC(OC)=C2CCC3=C4C(=CC5=C3[C@@H](O)[C@H](C3=CC(OC)=C(O)C(OC)=C3)CO5)N[C@@H](CNC)C1=C24 |
C32H28ClN5O7 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C1=C(C[C@H]3C)NC2=C(C(=O)N(C)C(=O)N2C)C1C1=CC=C(N2C=CC=N2)C=C1 |
C16H32O4 | O=C(O)CCCCC[C@@H](O)CCCCCCCCCO |
C8H4O3S2 | O=C1C=CC=C(S)C2=C1C(=O)OS2 |
C23H24O9 | CC1=C(C)C(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O |
C13H16N2O5 | CCOC(=O)NC1=CC=C([C@H](NC(C)=O)C(=O)O)C=C1 |
C20H28O5 | C=C1C(=O)[C@@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C(=O)[C@@H]3O |
C21H24O5 | CC1(C)C[C@H](C(=O)COC2=CC=C3C4=C(CCC4)C(=O)OC3=C2)CCO1 |
C19H34N4O3 | CC(C)NC(=O)NC[C@H]1[C@@H]2CC(=O)N(CCN3CCOCC3)[C@@H]2C[C@@H]1C |
C61H102O28 | CC(=O)OC[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C20H26O6 | C=C1C(=O)O[C@H]2/C=C(\CO)CCC=C(C=O)C[C@H](OC(=O)CC(C)C)[C@@H]12 |
C30H24O11 | C[C@@H]1C2=C(O)C=C(O)C3=C2[C@H]2[C@H](CC(=O)C4=C(O)C5=C(O)C=C(O)C=C5[C@@H](C3=O)[C@@]42CC2=CC(O)=CC(=O)O2)[C@H]1O |
C21H19NO7 | O=C(O)CCCNC(=O)COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
C32H52O3 | CC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@H](C)C1=O |
C48H94O5 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C20H28O5 | CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C[C@]1(C)O[C@H](/C(C=O)=C/C(=O)O)C[C@@H]21 |
C22H31NO3 | C=C1[C@H]2CC3([C@@H]1O)[C@@H](CC2=O)[C@@]12C4[C@@H]3C[C@@H]1[C@@](C)(CC[C@@H]2O)CN4CC |
C20H26N2O4 | CC1(C)CC(NC(=O)COC2=CC=C3C=CC(=O)OC3=C2)CC(C)(C)N1 |
C27H46N2O | CN[C@@H]1CC[C@]23C[C@@]24C=C[C@]2(C)[C@@H]([C@H](C)N(C)C)[C@H](O)C[C@@]2(C)[C@H]4CC[C@H]3C1(C)C |
C11H15N3O3 | N[C@@H]1CO[C@H](CNC(=O)C2=CC=NC=C2)[C@H]1O |
C15H22O | CC1=C2C(=O)[C@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C |
C52H84O19 | C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(CO)C(O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC[C@@H](O)[C@H](O)[C@H]6OC6O[C@H](COC7O[C@H](C)[C@@H](O)[C@H](O)[C@@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2CC1(C)C |
C31H48O3 | CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C39H52N8O7 | CC(C)[C@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](C)NC1=O |
C33H42O17 | COC1=CC=C(/C=C\C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)C=C1 |
C46H88O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C19H22N2O2 | C=C[C@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)C1=CC=NC2=CC=C(O)C=C12 |
C19H36O8 | C[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CC[C@@H](CO)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C20H24O6 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12 |
C24H32O10 | CC(=O)O[C@H]1O[C@H]2O[C@H]3OC(=O)/C(=C\CC4(OC(C)=O)CCCC(C)(C)C4)[C@H]3[C@H]2[C@@H]1OC(C)=O |
C46H88O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C30H46O4 | C=C(CO)[C@@H]1CC[C@@H]2[C@]3(CC[C@]4(C)[C@@H]([C@H](C)CC(=O)C=C(C)C)CC[C@@]24C)C[C@]13CCC(=O)O |
C12H15N3O5 | CCN(CC)C(=O)C1=CC([N+](=O)[O-])=C(C)C([N+](=O)[O-])=C1 |
C16H16O5 | COC1=CC(OC)=C2C=CC(=O)OC2=C1C(=O)C=C(C)C |
C28H32N4 | CC1=NN(C2=CC=C(C(C)(C)C)C=C2)C(C)=C1[C@@H]1C=C[C@@H](NCC2=CC=CC(C#N)=C2)C1 |
C17H17NO5 | COC(=O)C1=CC=C(NC(=O)COC2=CC=C(OC)C=C2)C=C1 |
C13H25NO10 | CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N |
C32H43ClO14 | C=C1[C@H]2O[C@H]2[C@@H](OC(C)=O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H](OC(=O)CCC)[C@@](C)(OC(C)=O)[C@@H]2[C@@H](OC(C)=O)[C@@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl |
C12H14O3 | CC(C)(O)C1=CC2=CC(CO)=CC=C2O1 |
C39H54O17 | COCC1=C/[C@@H]2OC(=O)[C@H](C)[C@@]2(O)[C@@H](OC(C)=O)[C@H]2[C@@]3(CO3)[C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(=O)COC(=O)CC(C)C)/C=C\1 |
C11H10N2O | O=C1NCCC2=C1NC1=CC=CC=C21 |
C15H28O2 | CC(C)[C@@H]1CC[C@@]2(C)CCC[C@](C)(O)[C@@H]2[C@@H]1O |
C13H14ClNO3 | COC(=O)[C@@H](O)[C@H](C)C1=CNC2=CC=C(Cl)C=C12 |
C26H46O5 | C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C27H24O20 | O=C(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC(O)=C(O)C(OC2=C(C(=O)O)C=C(OC3=C(C(=O)O)C=C(O)C(O)=C3O)C(O)=C2O)=C1 |
C73H142O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C53H90O22 | CC[C@H]1[C@@H](O[C@@](C)(CC[C@@H](C)CO[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)OC)C[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC(CO)[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O)C(CO)O6)C5O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C18H22N2O2 | COC(=O)CN1CCN2C3=C(CCC[C@@H]31)C1=CC(C)=CC=C12 |
C28H25NO6 | CCOC1=CC=C(C2=CC=C(C(=O)C[C@H](CCN3C(=O)C4=CC=CC=C4C3=O)C(=O)O)C=C2)C=C1 |
C23H31ClO6 | CC1=C(Cl)C(O)=C(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@@H](C)CCC(=O)[C@@H]2C)C(O)=C1C=O |
C30H41NO4 | CC/C(=C\C=C\C1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)C1=CC=CN1)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C |
C17H20O | CC(C)=C1CC[C@@H](C)/C(=C/C2=CC=CC=C2)C1=O |
C37H46O11 | C=C1[C@H](OC(=O)/C=C\C2=CC=CC=C2)CC[C@@]2(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@@H](OC(C)=O)C[C@@]3(C(C)(C)O)[C@H](OC(C)=O)[C@H]12 |
C15H22O4 | CCC[C@H](O)[C@H](O)/C=C/C1=CC=CC(OC)=C1CO |
C14H16N2O | CN1[C@H](C2=CC(=O)NC3=CC=CC=C23)C1(C)C |
C18H17NO2S | CC1=CC(C)=NC(SC2=CC(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2)=C1 |
C21H36N4O7 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)NCC(=O)NCC(=O)O)CC1 |
C22H31Cl2NO5 | C=C1CC[C@@H]2[C@](C)(C[C@@H](Cl)[C@H](Cl)[C@@]2(C)COC(C)=O)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O |
C21H32N2O3S | CC(C)(C)CC(=O)N[C@H]1[C@H](C2=CC=CS2)N(C(=O)C2CCC2)CC[C@@]1(C)O |
C19H29N3O2 | CNC(=N)N[C@H]1CC[C@]2(C)CC[C@@H]3CC4=C(C(=O)O)CC[C@@]42[C@@]31C |
C39H62O15 | C[C@@H]1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@H]4C[C@H](O[C@H]5O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]6O)CC[C@@]5(C)[C@H]4CC(=O)[C@@]3(C)[C@H]1[C@@H]2C |
C17H32N2O2 | CCCNC(=O)C[C@@H]1CCN(C(=O)C(C)(C)C)C[C@@H]1CC |
C20H18O4 | CC1=CC(C)=C2C([C@@H]3OC4=CC=CC=C4[C@H]3O)=CC(=O)OC2=C1C |
C40H68O14 | CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@H]5[C@@H](O)[C@H](O)[C@H]([C@H](C)CC[C@H](CCO[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O |
C14H22O2 | C[C@H](O)CCC1=CC=C(CC[C@H](C)O)C=C1 |
C20H20O8 | COC1=CC(C2=C(OC)C(=O)C3=C(OC)C=C(OC)C(OC)=C3O2)=CC=C1O |
C21H32O4 | CO[C@@]12CC[C@@H](O)[C@@](C)(CC[C@@H]3C(C=O)=CC(C=C(C)C)[C@H](O)[C@H]31)C2 |
C32H36ClN3O4 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N([C@H](C)C2=CC=CC=C2)C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@@H]3C=C[C@]21O3 |
C33H40O10 | C/C=C(\C)C(=O)O[C@H]1C2=CC(OC)=C(OC)C(OC)=C2C2=C(C=C3OCOC3=C2OC)[C@H](OC(=O)/C(C)=C/C)[C@H](C)[C@H]1C |
C24H20ClN3O4 | COC1=CC=C(OC2=CN=C(N)N=C2C2=CC=C(OCC3=CC=CC=C3Cl)C=C2O)C=C1 |
C22H33NO3 | C=C1C(O)[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@]4(C)CN(CCO)[C@@H]1O[C@@H]3C[C@H]42 |
C13H18O7 | C/C=C/[C@H](O)[C@H](O)/C=C/C(=O)OC[C@H]1COC(=O)[C@@H]1O |
C5H12O | CCCCCO |
C9H10O4 | O=C(O)CCC1=CC=C(O)C=C1O |
C28H34O7 | CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@H]24)C1 |
C28H48O | C/C(=C\[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC[C@H]4C[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@]21C)[C@H](C)C(C)C |
C35H44O13 | C=C1[C@@H]([C@@]2(C)C=CC(=O)O[C@]3(C)COC(=O)C[C@H]23)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@@H](C3=COC=C3)C[C@H](OC(C)=O)[C@]12O |
C30H44O3 | C=C(C)[C@@]12CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@]43C)[C@H]1[C@H]1C[C@@H]2OC1=O |
C31H40O5 | COC1=CC2=C(C=C1O)CC#C[C@]1(CC[C@H]([C@H]3CC[C@H](C4CCC(=O)CC4)CC3)C[C@H]1O)C(=O)CC2 |
C32H46N4O6 | COC1=CC2=C(C3=CC=C(NCCCCCC(=O)NCCCN(C)C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C36H50N4O6 | CCCCCCNCOC1=C2C=C(CC[C@@H](O)CC(=O)CCC3=CC=C(O)C(OC)=C3C#CC2)C2=C1OC[C@H](CCN=C(N)N)C2 |
C30H50O3 | CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H]([C@H](O)C[C@]12C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3O |
C26H26N4O3 | O=C(CCN1C2=C(CCN3C2=NC2=CC=CC=C2C3=O)C2=CC=CC=C21)NC[C@H]1CCCO1 |
C18H11N3O7 | O=C(C1=NO[C@H]2C(=O)N(C3=CC=C(O)C=C3)C(=O)[C@@H]12)C1=CC=C([N+](=O)[O-])C=C1 |
C43H72O14 | CO[C@@H]1C=C2[C@H]3CC(C)(C)CC[C@]3(CO)[C@@H](O)C[C@@]2(C)[C@]2(C)CC[C@@H]3[C@](C)(CO)[C@@H](O[C@@H]4O[C@H](C)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)CC[C@]3(C)[C@@H]12 |
C20H24N4O2 | CCN1C(O)=C([C@](C)(NN)NC2=CC=C(C)C=C2)C(=O)C2=CC=CC=C21 |
C22H18O6 | CC1=C(OCC(=O)C2=CC=C3OCOC3=C2)C=CC2=C1OC(=O)C1=C2CCC1 |
C23H26N4O3S | O=C(NC1CCCCC1)N[C@H]1CCN2C(=O)C3=CC(C4=CC=CS4)=CC=C3NC(=O)[C@H]12 |
C15H12O3 | COC1=C(O)C=CC2=C1C=CC1=CC(O)=CC=C12 |
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