formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C10H20O3 | C/C(=C\CO)[C@H](O)CCC(C)(C)O |
C30H44O5 | COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@H](C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C27H48O6 | C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@@H]2[C@@H]3[C@H](O)[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C32H54O2 | CO[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@](C)(CC[C@H]5C(C)(C)[C@H](OC)CC[C@@]45C)CC3=CC[C@@H]2C1(C)C |
C26H34ClNO4 | C[C@H]1CCC=C2C[C@H]3OC(=O)[C@@H](CN4CCC(O)(C5=CC=C(Cl)C=C5)CC4)[C@H]3[C@H](O)[C@@]21C |
C31H41N3O6S | CC[C@@H](C)[C@H](NC1=CC=C2C(=CC1=O)[C@@H](NC(C)=O)CCC1=CC(OC)=C(OC)C(OC)=C12)C(=O)N1CCSCC1 |
C20H32O6 | C[C@H](O)CCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O |
C17H18O5 | COC(=O)C1=C2C[C@H](O)C(C)(C)OC2=C2C=CC=CC2=C1O |
C21H26N4O6 | O=C(NC[C@H]1O[C@@H](CC(=O)N2CCN(C3=CC=CC=[NH+]3)CC2)[C@H](O)[C@@H]1O)C1=CC=CO1 |
C24H32O7 | CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC(C)=C[C@H](OC(=O)C3=CC=C(O)C=C3)[C@H]2[C@]1(O)C(C)C |
C29H34O17 | COC1=CC(C2=CC(=O)C3=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)C=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC(OC)=C1O |
C21H27NO | CC(C)=C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)C3=C4OC=NC4=C(C)C1=C32 |
C37H58O14 | CO[C@@H]1[C@H](O)[C@@H](C)O[C@@H](OC[C@H]2/C=C\CCC(=O)[C@H](C)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@@]4(OC(=O)O[C@H]4C)[C@H]3O)[C@@H](C)/C=C\C(=O)O[C@@H]2C)[C@@H]1OC |
C47H76O17 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@@]6(C(=O)O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C25H38O4 | C=C1CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1C[C@@H](O)C1=CC(=O)O[C@H]1O |
C23H26N6O2S2 | CN(C)C1=CC=C(NC(=S)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C3=CC=CS3)=N2)C=C1 |
C30H37N5O5 | CC(C)C1/N=C(\O)[C@@H](C)/N=C(\O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)C2=CC=CC=C2/N=C/1O |
C13H18N2O4 | N[C@@H](CCC(=O)NCCC1=CC=C(O)C=C1)C(=O)O |
C24H34O4 | C[C@H](C[C@@H](O)C(=O)O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C10H18O2 | C=C1CC[C@@H](C(C)(C)O)C[C@H]1O |
C42H43N3O13 | C[C@H](C/C=C/C1=CC=CC=C1)[C@H](CN[C@H](O)[C@]1(O)[C@H](OC2=CC=C3C(O)=C(C4=CC=C(O)C=C4)C(C(N)=O)=[O+]C3=C2)O[C@H](C(=O)[O-])[C@@H](O)[C@@]1(O)C=O)CC1=CCN=C1 |
C63H108O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C20H30O3 | CC1=C[C@@H](O)C[C@@H]2[C@@](C)(CCC3=CC(=O)OC3)[C@H](C)CC[C@]12C |
C46H80O2 | CCCCCCCCCCCCCCCC(=O)O[C@H]1C[C@@H]2[C@](C)(CC[C@]3(C)[C@H]4CC[C@H]5C(C)(C)CCC[C@]5(C)C4=CC[C@@]23C)[C@H]1C(C)C |
C34H48N2O17S2 | CC[C@@H](C)C(=O)O[C@@H](C)[C@@]1(O)[C@H](C)O[C@H](O[C@@H]2[C@@H](O)[C@H]([C@]3(O)CC(=O)C(=N)C(C(=O)O)=C3O)O[C@H](COC(C)=O)[C@H]2OC(=O)C2NC(=S)SC2C)C[C@@H]1OC |
C10H15N5O11P2 | N=C1N=C(O)C2=C(N1)N([C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2 |
C43H48N6O7 | CCCCCNC1=CC(C2=CC(CC[C@H]3O[C@]3(C)C(=O)O[C@@H]3CC4=C(C=C5OC(C)=CC(=O)C5=C4O)OC3(C)C)=CC(N)=N2)=CC(CN2C=C3C=CNC3=C2)=N1 |
C17H20O8 | O=C(O)C[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C1 |
C31H31NO3 | CCCCOC1=CC=C(N2C(=O)[C@@H]3[C@@H]4C5=CC=CC=C5[C@H](C5=CC(C(C)C)=CC=C54)[C@H]3C2=O)C=C1 |
C17H22O5 | CC(=O)OC/C(C)=C/C(=O)O[C@@H]1C(C)=CC=C(C=O)C1(C)C |
C17H24ClN3O3 | CC[C@H]1CN(C(=O)C2=CC=NC(Cl)=C2)CC[C@H]1CC(=O)NCCO |
C22H34O3 | C=C1[C@@H](OC(C)=O)C[C@@H](C(C)CCC=C(C)C)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12 |
C82H130O23S | CO[C@@H](CC[C@@H](C)/C=C/C=C/[C@H]1CC(O)CC(O)CCCCCCCC(O)CC(O)CC=CC=CC=CC(O)CC(=O)CC(O)CC=CC=CC(O)CC(O)CC(O)CCC(C)C(O)CC(O)C(C)C(O)C(C)=C/C=C\C(C)C(O)C(C)[C@H]2O[C@@](O)(CC(=O)O1)C[C@@H](O)[C@H]2C)C1=C(SC)C(=O)C=C(O)C1=O |
C21H16O5 | CCC1=CC2=C(C=C1OC(C)=O)OC=C(C1=CC3=CC=CC=C3O1)C2=O |
C14H20N2O4 | CN1OC2(CCN(CC3=CC=C(CO)O3)CC2)CC1=O |
C23H24N4O6 | C[C@H](NC(=O)C1=CC2=C(NC3=CC=CC=C32)C(CCC(=O)N2CCC[C@H]2C(=O)O)=N1)C(=O)O |
C33H40O21 | O=C1C=C(C2=CC=C(O)C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C2)OC2=CC(O)=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C12 |
C20H32O4 | C[C@@]1(O)C[C@]23CC[C@H]1C[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@]1(O)CC3 |
C11H14O3 | COC1=CC=CC2=C1[C@@H](O)C[C@@H](C)O2 |
C18H20N2O2S2 | CCOC(=O)C1=C(NC(=S)NC2=CC=CC=C2)SC2=C1CCCC2 |
C32H48O2 | C=C1CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)C(C)(C)[C@@H]5C=C[C@]43C)[C@H]2[C@H]1C |
C18H23NO7 | C/C=C1/C[C@]2(CO)O[C@@]2(C)C(=O)OCC2=CC[N@@+]3([O-])CC[C@@H](OC1=O)[C@@H]23 |
C28H24O14 | O=C(OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)C(O)C(O)[C@H]1O)C1=CC=C(O)C=C1 |
C24H26O9 | COC1=C2OCOC2=CC2=C1C1=C(C=C3OCOC3=C1OC)[C@@H](OC(C)=O)[C@H](C)[C@H](C)[C@@H]2O |
C26H36N2O5 | CC(=O)O[C@@H]1[C@H](N2CCCCC2)C2=C(C=CC(/C=C/C(=O)N3CCCCC3)=C2O)OC1(C)C |
C18H22O4 | COC1=CC(CCC2=CC=C(OC)C=C2OC)=CC(OC)=C1 |
C18H24N2O6 | O=C(NC1CCCCC1)O[C@@H]1CO[C@H]2[C@H]1OC[C@H]2NC(=O)C1=CC=CO1 |
C24H24O11 | COC(=O)/C=C/C1=C(OC)C=C(C)C(C(=O)OC)=C1OC1=C(O)C(C)=C(O)C2=C1[C@@H](OC)OC2=O |
C15H18O3 | C=C1C(=O)O[C@@H]2C[C@@]3(C)C=C[C@@H](O)C(=C)[C@@H]3C[C@H]12 |
C20H32O3 | C=C[C@@]1(C)CC[C@H]2C(=C[C@H](O)[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O |
C31H31N3O4 | COC1=CC=CC(C2CN3C(=O)CN(CCC4=CC=CC=C4)C(=O)[C@]3(C)C3=C2C2=CC=CC=C2N3)=C1OC |
C15H26O6 | CC1(C)C[C@H]2[C@@H](C1)[C@]1(C)[C@@H](O)[C@@H](O)[C@]1(O)[C@](O)(CO)[C@@H]2O |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
C20H24ClNO3 | CN1C(=O)C2=C(OC(C)(C)[C@H]3CC[C@@](C)(O)[C@H](Cl)[C@H]23)C2=CC=CC=C21 |
C28H28N4O7 | CC(=O)O[C@@H](C1=NC2=CC=CC=C2C(=O)N1[C@H]1C[C@]2(OC1=O)C1=CC=CC=C1N1C(=O)[C@H](C)N(O)[C@H]12)C(C)C |
C53H102O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C19H20N2O6 | O=C(NCCCO)[C@@H]1[C@H]2C=C[C@]3(CN(C4=CC5=C(C=C4)OCO5)C(=O)[C@@H]13)O2 |
C29H46O2 | C=C1C[C@]2(CC[C@]3(CCC[C@H]3CO)C2)[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1C[C@@]2(C)C1CCCCC1 |
C38H60O12 | 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](C)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H]5O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C15H20O4 | C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)C[C@H](C)[C@@H]1CCC(=O)[C@@]21C |
C6H10N2O | CC1=CC(CO)=NN1C |
C30H48O | C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=CC=C4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C |
C60H96O4 | CCCCCCCCC1CCC2C3CC=C4C[C@H](OC(=O)/C(C)=C(\C)C(=O)O[C@H]5CC[C@@]6(C)C(=CCC7C8CCC(CCCCCCCC)[C@@]8(C)CCC76)C5)CC[C@@]4(C)C3CC[C@@]12C |
C20H30O3 | C=C1C[C@@]23CC[C@H]4[C@@](C)(CC[C@@H](O)[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3 |
C11H12N4OS | COC1=CC=C2N=C(N=C3NCCN3)SC2=C1 |
C20H34N2O | CC1C[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C/C1=N/N |
C39H44N2O9 | COC1=CC(C(CC(=O)NCC2=CC=CC3=C2C=CN3)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C16H19N | CNCCC(C1=CC=CC=C1)C1=CC=CC=C1 |
C22H26N2O | O=C1CCCC[C@H]2[C@H](N1)[C@@H](C1=CC=CC=C1)CN2CC1=CC=CC=C1 |
C25H24O9 | COC1=CC(C)=CC2=C1C1=CC(O[C@@H]3OC(C)[C@H](O)[C@@H](O)C3O)=C3C(O)=CC=CC3=C1OC2=O |
C19H32O5 | C[C@H]1OC(=O)/C(=C/CCCCCCCCC/C=C/[C@@H](O)CO)[C@@H]1O |
C47H76O17 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[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]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C14H16N2O2 | O=C1[C@@H]2CCCN2C(=O)CN1CC1=CC=CC=C1 |
C20H18N2O4S | O=C(O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CSC2C3=CC=CC=C3C(=O)N21 |
C11H19NO10 | O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@H]1O |
C67H114O6 | 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\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C67H130O6 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C25H36N4O8 | C=C1NC(=O)C(C)C(CCC(C)C(=O)/C=C/C(C)=O)OC(=O)[C@H](CCC(N)=O)NC(=O)C(C)CNC1=O |
C64H84N6O10S | CNCN[C@@](O)(CCC(=O)N[C@@H](CS[C@H]1C2=C3[C@@H](C4(CCCCC15CCCC5)CCCC4)[C@]1(CCC4(CCCC4)C1)C(CC1=CC=NC=C1)=C1[C@@H]4NCCC[C@@H]4CC4=CC=CC=C4CC#C[C@@]13C(=O)O2)C(=O)N[C@@H](O)C(=O)O)C(=O)O |
C21H18O12 | O=C1OC2=CC(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=CC(O)=C2C2=C1C1=CC(O)=C(O)C=C1O2 |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC |
C15H22O4 | C[C@H]1C(=O)[C@@H](O)[C@H]2[C@H](CC2(C)C)[C@]2(C)C(=O)OC[C@@H]12 |
C20H15NO6 | COC1=C(O)C2=C(OCO2)C2=C[N+]3=C(C=C12)C1=CC2=C(C=C1CC3)OCO2 |
C38H63N9O10S | CC[C@H](C)C1NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O |
C6H12O | CCCC(=O)CC |
C24H28ClN3O4 | CCOC(=O)N1CCC2(CC1)N=C(C1=CC=C(Cl)C=C1)C[C@@H](C1=CC=CC(OC)=C1O)N2 |
C10H15Cl3 | C=C(C)[C@H](Cl)CC/C(=C/CCl)CCl |
C29H26N2O6 | CC(C)(C)OC(=O)N[C@H](CC1=CNC2=CC=CC=C12)C(=O)OC1=CC=C2C(=C1)OC(=O)C1=CC=CC=C12 |
C28H24BrNO2 | CC[C@H](C)C1=CC=C2C(=C1)[C@H]1C3=CC=CC=C3[C@@H]2[C@H]2C(=O)N(C3=CC=CC=C3Br)C(=O)[C@H]12 |
C26H28O15 | O=C1C=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)C(O)=C12 |
C65H114O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C78H62O39 | COC1=CC(C2=C(OC)C=C3O[C@@H](C4=CC(O)=C(O)C(O)=C4)[C@@H](OC4=C5O[C@@H](C6=CC(O)=C(O)C(O)=C6)[C@@H](OC6=C7O[C@@H](C8=CC(O)=C(O)C(O)=C8)[C@@H](O)C(=O)C7=C(O)C(C7=CC(OC)=C(O)C8=C7OC[C@@H](O)C8=O)=C6OC)C(=O)C5=C(O)C(C5=CC(OC)=C(O)C6=C5OC[C@@H](O)C6=O)=C4OC)C(=O)C3=C2O)=C2OC[C@@H](O)C(=O)C2=C1O |
C10H18BrClO2 | CC1(C)C[C@H]([C@H](O)CCl)[C@@H](O)C[C@@H]1Br |
C35H54O6 | C/C=C(\C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]45C[C@]4(CC[C@H]5[C@@H]4C[C@H]([C@H]5OC5(C)C)O[C@H]4O)[C@]3(C)[C@H](O)C[C@H]2C1(C)C |
C12H10O2 | CC1=C2CC(=O)C2=C(C)C2=C1C(=O)C2 |
C16H21NO7 | C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1O[C@H]1OC[C@H](O)[C@H](O)[C@@H]1O)[C@H]23 |
C58H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C20H25N3O4 | O=C1NC2=CC(C(=O)N3CCC4(CC3)OCCO4)=CC=C2N2CCCC[C@H]12 |
C19H24O8 | CC(=O)OC[C@]12CC(=O)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)C2(C)C12CO2 |
C27H30O17 | 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(O)=C2)OC2=CC(O)=CC(O)=C12 |
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