formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C38H40O21 | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@H]3[C@H](OC4=C(C5=CC=C(O)C(O)=C5)OC5=CC(O)=CC(O)=C5C4=O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O |
C14H16O3 | OC[C@H](OCCC1=CC=CC=C1)C1=CC=CO1 |
C39H32O14 | CC1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@H]1OC(=O)/C=C/C1=CC=C(O)C=C1 |
C36H63NO7 | CCC[C@H]1C[C@@H]2CC[C@@H](O2)[C@H](C)C(=O)O[C@@H]([C@H](CC)[C@H]2CC[C@@H](C[C@@H](CCC)N(C)C)O2)[C@H](C)[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1 |
C29H22O7 | CC1=CC(C)=C2OC(=O)C=C(COC3=CC=C4C(=O)C(C5=CC=C6OCCOC6=C5)=COC4=C3)C2=C1 |
C40H56O4 | C/C(C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O |
C19H12O5 | O=C(O)CC1=C(C2=CC=CC=C2)OC2=C1C(=O)OC1=CC=CC=C12 |
C22H22O4 | COC1=CC=CC=C1COC1=CC=C2C3=C(CCCC3)C(=O)OC2=C1C |
C27H44O3 | C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C15H20O7 | CC1=C[C@H]2O[C@@H]3[C@H](O)[C@@H](O)[C@](C)([C@@]2(CO)[C@H](O)C1=O)[C@]31CO1 |
C26H38O8 | C=C1[C@H](OC(C)=O)C(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1C[C@@H](OC(C)=O)/C(C)=C/COC(C)=O |
C26H23N3O3S | COC1=CC=C(SC2=NN(C3=CC=C(C(=O)NCCC4=CC=CC=C4)C=C3)C(=O)C=C2)C=C1 |
C51H60N4O6 | CNCC1=CC2=C(N=C1N)N1C=C3C=C(C4(C5=CC=CC=C5)CCOCC4)C=C(COC4=CC(=CC=C4O)CC[C@@H](O)C[C@H](CCCCCCC4=CC=C(O)C=C4)OC2)C3=C1 |
C32H38O15 | O=C(C[C@@H]1C(C(=O)OCCC2=CC=C(O)C(O)=C2)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCC1=CC=C(O)C=C1 |
C6H13NO2 | COC(=O)[C@@H](N)C(C)C |
C21H34N2O4 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CNCCN4CCOCC4)[C@H]3[C@@H]3O[C@@]132 |
C17H23NO7S | COC(S)=NCC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1 |
C32H36O4 | CCCCCCCC(=O)CC(=O)C1=CC2=CC(OC)=C(O)C(CC3=CC=C4C=CC=CC4=C3)=C2CC1 |
C12H20N2O8 | O=C(O)[C@@H](O)CCN[C@@H](C(=O)O)[C@@H](O)CN1CC[C@H]1C(=O)O |
C30H52O3 | CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
C51H79NO13 | CO[C@@H]1C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](OC)C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(/C)[C@@H]1O |
C15H18N2O | O=C1CC=C[C@@H]2[C@H]3CC=CN4C=CC[C@@H](CN12)[C@@H]34 |
C26H42O | 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 |
C21H27NO6 | CCCC1=CC(=O)OC2=CC(O[C@@H](C)C(=O)NCCCCCC(=O)O)=CC=C12 |
C16H6Br4O5 | O=C1OC(=O)C(C2=CC(Br)=C(O)C(Br)=C2)=C1C1=CC(Br)=C(O)C(Br)=C1 |
C26H32O6 | COC1=CC(O)=C2C(=O)C[C@@H](C3=CC=C(OC/C=C(/C)CCC(C)C)C(OC)=C3)OC2=C1 |
C27H37NO5 | COC1=CC2=C(C=C1OC)[C@H](C)N(C[C@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]31)CC2 |
C25H26O13 | CC(C)C1=CC(=O)C2=C(O)C([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)C3=CC(O)=C(O)C(O)=C3)=C(O)C=C2O1 |
C21H19N3O4 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)N1CCC2=C(C1)NC=N2)C(=O)O3 |
C28H38N2O6 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C/C(=N\OCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C31H35ClN4O4 | CC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2=CC=CN=C2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)C=C1Cl |
C59H110O5 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C16H16IN2O3 | CCC1=CC=C(C)[N+](CC(=O)C2=CC=C(I)C([N+](=O)[O-])=C2)=C1 |
C37H42O21 | COC1=C(O[C@@H]2O[C@H](COC(C)=O)[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C(=O)C2=CC=CC=C2C1=O |
C35H52O8 | C/C=C(\C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(/C)C[C@@H](C)/C=C\C=C(\CO)[C@]4(O)C[C@H](OC)C(C)=C[C@H]4C(=O)O3)O2)[C@H](O)C[C@@H]1C |
C20H26O8 | C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)CC(=O)[C@@](C)(O)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12 |
C33H46O8 | CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](OC(=O)/C=C(\C)CC(=O)OCCC3=CC=C(O)C=C3)[C@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO |
C24H26N2O7 | CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCC(=O)N3CCCC3)C(=O)[C@@]12C |
C18H13ClO4 | CC(=O)OC1=CC=C2OC(=O)C(C3=CC=C(Cl)C=C3)=C(C)C2=C1 |
C41H47N3O7 | COC1=C(O)C(CCC2=CC=CC(C3=C(N4CCNCC4)N=C(C4(C)CCCC4)[CH-]3)=C2)=C2[O+]=C(C3=CC=C(O)C=C3)CC(=O)C2=C1OCCCO |
C28H37NO8 | CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12CC1=C(O)C=C3C(=O)N(C(CCC(=O)O)C(=O)O)CC3=C1O2 |
C17H15NO3 | C[C@@H](CON=C1C2=CC=CC=C2C2=CC=CC=C12)C(=O)O |
C26H42O3 | CC(C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C11H22O2S | CCCCCCCCSCCC(=O)O |
C27H23NO6 | O=C(CCCNC(=O)OCC1=CC=CC=C1)OC1=CC=C2C(C3=CC=CC=C3)=CC(=O)OC2=C1 |
C30H26O10 | OC1=CC=C([C@@H]2C3=C4O[C@H](C5=CC=C(O)C(O)=C5)[C@@H](O)CC4=CC=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@H]2O)C(O)=C1 |
C30H48O | CC1(C)CC[C@@]2(C)CC=C3[C@](C)(CC[C@@H]4[C@]5(C)CCC(=O)C(C)(C)[C@H]5CC[C@@]34C)[C@@H]2C1 |
C10H11NO2 | C[C@]1(O)CCC2=C(C=O)C=NC=C21 |
C12H10ClN3OS | CSC1=C2C=CN=C3C(Cl)=C(N)C(=O)C(=C32)N1C |
C34H46O8 | CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CCC3[C@@]4(C)C=CC(=O)[C@@H](C)C4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O |
C38H34O16.Mg | COC1=CC(C[C@H]2OC(=O)[C@H]3C4=C(/C=C/C(=O)OC(CC5=CC=C(O)C(O)=C5)C(=O)O[Mg]OC2=O)C=CC(O)=C4O[C@@H]3C2=CC=C(O)C(OC)=C2)=CC=C1O |
C70H114O37 | CC[C@]1(CO)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6O)[C@@H](O)[C@H]5O)[C@H](O)C[C@]43C)[C@@]2(C)C[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[... |
C42H62O16 | CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C=CC4=C5C[C@@](C)(C(=O)O)C[C@@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C20H26O5 | C=C1C[C@]2(C(=O)O)C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@]2(C)C(=O)OC(=O)[C@@H]12 |
C20H28O | C=C1CC/C=C(/C)CC2=C3C(=CO2)CC[C@@H](CC1)C3(C)C |
C25H32Cl2N2O3 | C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(C4=CC=C(Cl)C(Cl)=C4)CC3)C(=O)O[C@@H]1C2 |
C61H108O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C21H20O12 | CC1O[C@@H](OC2=C(O)C=C(O)C3=C2OC(C2=CC=C(O)C(O)=C2)=C(O)C3=O)C(O)[C@H](O)[C@H]1O |
C24H38O5 | C=C1C[C@@H](OC(C)=O)[C@@H]2[C@H](/C=C(/C)CC[C@H]1OC(C)=O)[C@@H](C(C)C)CC[C@@]2(C)O |
C22H28O6 | C=CCC1=CC(OC)=C(O[C@@H](C)[C@H](O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
C21H30O3 | COC1=C(C(C)C)C=C2C(=C1O)[C@@]13CCCC(C)(C)[C@@H]1C[C@@H]2OC3 |
C15H19ClO2 | CC1=CC2=C(C(=O)[C@@](C)(CO)C2)C(C)=C1CCCl |
C50H61N3O5 | CCCCC[C@H](C)CCC1(/C=C\C(=O)CCC2=CC=C(O)C(OCCC3=CC=C(O)C([C@H]4CC(=O)C5C=CN=C5CC#CC5=CC(C(N)N)=CC=C54)=C3)=C2)CCCC1 |
C10H18O2 | CCCCCC(=O)CCC(C)=O |
C21H24Cl5N3O2 | CC1(C)C(C=C(Cl)Cl)C1C(=O)NC(N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2)C(Cl)(Cl)Cl |
C18H18O5 | O=C1OC[C@H](CC2=CC=C(O)C(O)=C2)[C@H]1CC1=CC=CC(O)=C1 |
C22H17NO3S | CC1=CC=C(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC=CS4)=CC=C3O2)C=C1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C22H28N4O3 | CC(C)C1C(=O)N[C@H](CO)CC2=C(C(=O)C3=NCCC3)NC3=CC=CC(=C23)N1C |
C35H50O9 | 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]2OC3(CCCCC3)O[C@@H]12 |
C12H8O | C1=CC=C2C(=C1)C=CC1=C2C=CO1 |
C44H73NO15 | CCCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC(C)C)C(C)O3)C(N(C)C)C2O)[C@H]1OC |
C23H26N4O5 | COC1=CC=CC(NC(=O)NC[C@H]2O[C@H](CC3=NOC(C4=CC=CC=N4)=C3)CC[C@@H]2O)=C1 |
C31H49NO2 | C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]4[C@H](C(C)C)CC[C@]4(C(=O)OC)CC[C@]32C)[C@@]1(C)CCC#N |
C15H20O2 | CC1=COC2=C1[C@@H]1OC[C@H]3CCC[C@H](C2)[C@@]31C |
C23H24O3 | C#C/C=C\[C@H](O)CCC/C=C\C#CC#CCCCC#CC#C[C@@H](O)CO |
C15H24 | C=C(C)C1CCC(C)=C2CCC(C)[C@H]2C1 |
C30H50O3 | C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(CO)[C@@H]5CC(C)(C)CC[C@]5(C)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C |
C64H100O29 | C[C@@H]1OC2O[C@H]3[C@@H](OC[C@H](O)[C@@H]3O)OC(=O)[C@@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](OC(=O)C[C@](C)(O)CC(=O)O[C@@H]1[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]2O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4 |
C29H38O10 | CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@]3(C)[C@H]([C@H](OC(C)=O)C[C@]4(C)C(=O)[C@@H]3COC(=O)C3)[C@@]2(C)C1=O |
C16H18O2 | CC(=O)CC1=CC2=C(C)C=C(C)C=C2C(O)=C1C |
C21H23Br4N3O6 | COC1=C(Br)C[C@@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(CCN)C=C1Br)[C@H]2O |
C46H61N3O7 | CC(=C[C@@H](O)[C@H]1[C@@H](N=C(N)N)C=C[C@]2(C[C@H](O)[C@]3(C)C4=C(C(=O)C[C@]23C2CCCC2)[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2[C@H](C=CC2=CC=CC=C2)[C@H]4O)[C@H]1C)C(=O)O |
C15H14O4 | CC1=C(O)C(=O)C2=C(C)C=C3C(=C2C1=O)OC3(C)C |
C21H32N2O3 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN[C@H]4CCCCNC4=O)[C@H]3C[C@@H]12 |
C35H46O9 | C[C@H](CC[C@]1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@H](O)C(=O)[C@@H]31)C1CCCCC1 |
C15H9BrN4O2 | O=C1N=C(O)C(C2=CNC3=CC(Br)=CC=C23)=C1C1=CN=CN1 |
C16H22O3 | CC[C@H]1[C@@H](C[C@H]2CC=CC(=O)O2)C[C@H]2CC=C[C@@H]1O2 |
C29H38ClN3O4 | CC[C@H](C)N1C(=O)[C@H]2[C@H](C(=O)NC3=CC=C(C)C(Cl)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C |
C41H48N4O4 | C[C@H](O)C1=CN2[C@H]3C[C@H]1[C@@H](CO)[C@@H]2CC1=C3N(C)C2=CC3=C(C=C12)C[C@H]1[C@@H]2CC4C5=C(CC([C@@H]2CO[C@@]1(C)O3)N4C)C1=CC=CC=C1N5C |
C23H35N3O4.ClH | CCC(C)[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC1.Cl |
C55H98O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC |
C30H48O | CC1(C)C=C[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C26H30O8 | CC(=O)[C@@]12C[C@@H]([C@@]3(C)C=CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]543)O[C@@H]1CC(=O)OC2(C)C |
C22H28O12 | COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@](C)(CC(=O)O)[C@H](C(C)=O)C[C@H]3OC(=O)[C@H](OC(C)=O)[C@@H]24 |
C56H83N7O14 | CCCCCC/C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)OC1)C(C)C)C(C)C |
C35H58O17 | CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@H](O)C[C@H](O[C@H]4[C@@H](O)C[C@H](O[C@@H]5[C@@H](C)OC(=O)C[C@H]5OC)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1OC(C)=O |
C49H94O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C17H13IN2O3S | O=C1C2=CC=CC=C2C(=O)N1CCOC(=S)NC1=CC=C(I)C=C1 |
C24H30O4 | CC1(C)O[C@](C)(C(O)(CC2=CC=CC=C2)CC2=CC=CC=C2)CC[C@H]1C(=O)O |
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