formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C34H56O13S | CO[C@H]1[C@H](O[C@@H]2C=C3[C@H](O)C[C@@]4(O)[C@@H]5[C@@H](OS(=O)(=O)O)[C@H](O)[C@H]([C@H](C)/C=C/[C@H](CO)C(C)C)[C@@]5(C)CC[C@@H]4[C@@]3(C)CC2)OC[C@@H](O)[C@@H]1O |
C38H56O10 | C=C(C)[C@@]12O[C@@]3(/C=C/CCCCCCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O |
C26H27NO6 | C=C[C@@]1(C)C(=O)OC2=C([C@H]3NC(=O)C4=C(OC)C=CC=C43)C3=C(C[C@H](C(C)(C)O)O3)C(C)=C21 |
C25H20O13 | COC1=CC(=O)C2=C(C1=O)[C@@H](O)[C@H]1O[C@@]3(OC4=C(C=C5C=C(C)OC(=O)C5=C4O)[C@H](O)[C@H]3O)[C@H](O)C1=C2O |
C20H22O8 | COC(=O)[C@@]1(O)C=C(C)C2=CC(=O)[C@@]34CO[C@]5(C)[C@@H](OC(=O)[C@@H]53)[C@H](O)[C@@H]4[C@]21C |
C19H27N5O4S | CS(=O)(=O)N[C@H]1C[C@H]2CN(CC3=CC=CN=C3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 |
C22H29NO6 | CCCCC1=CC(=O)OC2=C(C)C(OC(C)C(=O)N[C@H](C(=O)O)C(C)C)=CC=C12 |
C25H20ClN3O2 | O=C(NCCC1=CC=C(Cl)C=C1)C1=CC=C(C2=CN=C(OC3=CC=CC=C3)N=C2)C=C1 |
C18H16O4 | COC1=CC=C(C2=C(C)C3=CC=C(OC)C=C3OC2=O)C=C1 |
C15H19N3O2 | N[C@@]1(CC2=CC=CC=C2)CCN2CC[C@@H](C=O)N2C1=O |
C53H102O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C55H72N4O6 | C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=NC4=C(C5=N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)OCC=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)[C@](O)(C(=O)OC)C(=O)C4=C3C)C(CC)=C1C |
C21H30O3 | CC1=CCC[C@H]2[C@](C)(CC3=C(O)C=CC(O)=C3O)[C@@H](C)CC[C@]12C |
C17H26O5 | CCO[C@@]1(C)CC2=C(C(=O)OC2O)[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21 |
C47H88O11 | C/C1=C/C(=O)O[C@H](C(C)(C)C)CCC[C@H](O)CCC[C@H](O)CCC[C@H](O)CCC[C@@H](O)C[C@@H](O)C[C@H](O)CCC[C@@H](O)CCC[C@@H]2C[C@H](CCCCC1)OC(C)(C)O2 |
C18H16N2O6 | COC1=CC(=O)C2=C(C1=O)C(COC1=CC=C([N+](=O)[O-])C=C1)=C(C)N2C |
C22H36O4 | C=C[C@@]1(C)CC[C@H](/C(=C/C[C@H](O)C(C)(C)O)COC(C)=O)C[C@@H]1C(=C)C |
C62H120O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C27H32O5 | C[C@H]1CC[C@]2(C)C(C(=O)O)=C[C@H](OC(=O)C3=CC=CC=C3)C[C@H]2[C@]1(C)CCC1=COC=C1 |
C18H16N2O3 | COC1=CC=C(N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C2=O)C=C1 |
C21H24O7 | CCC(=O)OC(C)(C)[C@H]1OC2=CC3=C(C=CC(=O)O3)C=C2[C@H]1OC(=O)C(C)C |
C15H22O2 | C=C(CC[C@H](O)C(=C)C)[C@@H]1CC=C(C)C(=O)C1 |
C24H26N6O3 | CCC1=CC=C(NC(=O)CN2C(NC3=CC=C(CC)C=C3)=NC3=C2C(=O)NC(=O)N3C)C=C1 |
C24H32N4O5 | COC1=CC=C(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@@H]4CCN(C(=O)CC(C)(C)C)[C@@H]4C(=O)N3C2)C=C1 |
C47H76O16 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C21H35N5S | CN(C)CCN(C)C[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=S)NC1=CC=CC=C1 |
C22H22O12 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1O |
C17H20O5 | CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)CC[C@H]21 |
C11H13N5O2 | NC1=N[C@@]2(O)CCCN3C(=O)C4=CC=CN4[C@@]32N1 |
C14H16O5 | C/C=C/C=C/C(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O |
C32H39NO4 | C=CC(C)(C)C1=CC=CC2=C1C1=C(N2)[C@@]2(C)[C@@H](CC[C@@]3(O)C4=CC(=O)C5O[C@@]4(CC[C@@]32C)OC5(C)C)C1 |
C66H109NO14 | C=CCC[C@@H](C)CC[C@H](O)[C@H]1C/C=C/C(=O)[C@H](C)[C@H](O)[C@@H](C)/C=C/C=C\C=C\C=C/C=C/CCCC(=O)O[C@@H](/C=C/C[C@H](O)CCC[C@H](O)CCCN)C[C@H](O)C[C@@H](O)C[C@H](O)CCC[C@@H]2C[C@H](O)C[C@](O)(O2)[C@@H](C)/C=C\[C@H](O)CC1 |
C25H36O8 | CO[C@H]1[C@@H](O)[C@H](OC)[C@H](O)[C@H](OC(=O)C2=CC(CC=C(C)C)=C(O)C(CC=C(C)C)=C2)[C@@H]1O |
C20H24O6 | C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C(=O)O)C[C@H](OC(=O)/C(C)=C\C)[C@H]12 |
C38H48O20 | CC(C)=CCC1=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O[C@@H]1OC(CO)[C@@H](O)C(O)C1O)C2=O |
C27H45NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@H]3CC[C@@H]1[C@]2(C)O |
C20H18O10 | O=C1C=C(C2=CC=C(O)C(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)=C2)OC2=CC(O)=CC(O)=C12 |
C27H30O16 | C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C33H38N4O6 | CC=C1/C(=C\C2=C(C)C(CCC(=O)O)=C(/C=C3/N=C(/C=C4/N=C(O)C(CC)=C4C)C(C)=C3CCC(=O)O)N2)N=C(O)[C@@H]1C |
C20H15N3O4 | O=C(O)[C@@H]1CC2=CNC3=CC=C(O)C(=C23)C(C2=CNC3=CC=C(O)C=C23)=N1 |
C14H16N2O4 | C[C@@H](C1=CC=CC=C1)N1C(=O)N[C@@H](CCC(=O)O)C1=O |
C40H44O12 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@@H](OC(=O)C2=CC=CC=C2)[C@]2(O)C[C@H](OC(=O)/C=C\C3=CC=CC=C3)C(C)=C1C2(C)C |
C19H28O4 | C=C1CC[C@H]2CCC(=O)[C@@](O)([C@@H](O)C/C(C)=C/C(=O)C1)C2(C)C |
C21H19N5O6 | O=C(N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2N1N=NN=C1OC1=CC=C2OCOC2=C1)C1=CC=CC=C1 |
C19H18N2O5 | COC1=CC(OC)=CC(C(=O)OCCN2C=NC3=CC=CC=C3C2=O)=C1 |
C42H70N2O16S | CC[C@H]1OC(=O)/C=C/[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@H](C)C[C@H](C)C(=O)C[C@H](SC[C@@H](NC(C)=O)C(=O)O)[C@@H]2O[C@H]2[C@@]1(O)CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](OC)[C@H]1OC |
C27H25ClN2O6 | COC1=CC=CC=C1[C@H](NC(=O)C1=CC(OC)=C(OC)C(OC)=C1)C1=CC(Cl)=C2C=CC=NC2=C1O |
C38H36N4O8 | C/C=C(/CO)C(=O)O[C@@H]1CC2=C3O[C@@]1(C)[C@H]1CC4=C[NH+]=C(N)C=C4CC4=C1C(=CC4)C1=C(N)N=CC=C1CC3=C1OC(CO)=CC(=O)C1=C2O |
C53H102O6 | CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C22H24O10 | COC1=CC(O)=C(C(=O)/C=C/C2=CC=C(O)C=C2)C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)=C1 |
C27H30ClNO2 | CC(=O)N(CC[C@H](C1=CC=CC=C1)C1=CC=C(OC(C)C)C=C1)CC1=CC=C(Cl)C=C1 |
C22H28O10 | CCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C12 |
C27H28N4O2 | C=CC(C)(C)C1=C(C[C@@H]2NC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC2=O)C2=CC=CC=C2N1 |
C59H98O6 | CCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C25H35NO6 | C=C1[C@H](C)CCC[C@]1(C)CC/C(C)=C/CC1=C(O)C(=O)C=C(N[C@H](C(=O)O)[C@@H](C)O)C1=O |
C14H10N2O5 | O=C(CC1=CC=CC=C1[N+](=O)[O-])C1=CC=CC=C1[N+](=O)[O-] |
C23H19NO4S | COC1=CC=CC=C1C1=COC2=C3CN(CC4=CC=CS4)COC3=CC=C2C1=O |
C42H66O14 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=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]6O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]2C1 |
C16H26O | C=CC[C@@H](C)COC/C(C)=C/[C@H](C=C)C(=C)C |
C28H35NO4 | CC1=C[C@@H]2/C=C\C[C@H](C)C(=O)[C@@H](C)CCC(=O)O[C@]23C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H]3[C@@H]1C |
C21H24O5 | C=CCC1=C[C@@]2(OC)C(=CC1=O)O[C@@H](C1=CC=C(OC)C(OC)=C1)[C@H]2C |
C33H36N2O9 | COC1=CC=C([C@@H]2[C@@H](C(=O)N3CCC=CC3=O)[C@H](C3=CC(OC)=C(OC)C(OC)=C3)[C@H]2C(=O)N2CCC=CC2=O)C=C1OC |
C26H28O14 | O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)C(O)=C([C@@H]3OC[C@H](O)[C@H](O)C3O)C(O)=C12 |
C13H20N2O5S | CC(=O)NCCSC1CC2C([C@H](C)O)C(=O)N2[C@H]1C(=O)O |
C12H23NO4 | CCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C |
C15H14O6 | CC1(C)O[C@H]1COC1=CC2=C(C=CC(=O)O2)C2=C1OCO2 |
C20H16BrN2O3 | O=C(C[N+]1=CC=C(CC2=CC=C([N+](=O)[O-])C=C2)C=C1)C1=CC=C(Br)C=C1 |
C23H30N4O2 | CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5=NC=CC=N5)CC4)[C@H]3C=C12 |
C24H30O9 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@](C)(CC)OC(C)=O)[C@@H]12 |
C19H26O6 | C=C[C@]1(C)C[C@H](OC(=O)[C@@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO |
C15H19N3O2 | C=CCNC(=O)N1C[C@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C22H29NO2 | CC1=C2[C@H](NC3=CC=CC=C3C(=O)O)C[C@H](C)[C@]23CC[C@@H](C3)C1(C)C |
C17H22O5 | C=C1CC[C@H]2[C@@H]([C@H]3C(C(=O)O)=CO[C@H](OC(C)=O)[C@@H]13)C2(C)C |
C63H102O29 | C[C@H](O)CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](C)[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[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]... |
C58H112O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC |
C15H26O2 | CC(=O)O[C@H](C)CC/C=C(\C)CCC=C(C)C |
C27H42O4 | CC(C)(O)[C@]12CC[C@](C)(O1)[C@H]1[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]31C)O2 |
C45H68O6 | CCC[C@@H]1[C@]23CC[C@H]4[C@@]5(C)[C@@H](CC[C@H](C[C@]1(O)O[C@H]2CC1=CC=C(CCOC)C=C1)[C@@]53CO)C[C@@]1(C)[C@@H]2C[C@](C)(C(=O)O)CC[C@]2(C)CC[C@]41C |
C16H15NO4 | COC(=O)C1=CC=CC=C1NC(=O)C1=CC=CC(OC)=C1 |
C44H84O6 | CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC |
C19H24O6 | C=C[C@]1(CO)C[C@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO |
C45H86O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C56H108O6 | CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C |
C25H21N3O5 | COC1=CC=C([C@@H]2C3=C(OC(C)=O)C4=CC=CC=C4C3=NC3=C2C(=O)N(C)C(=O)N3C)C=C1 |
C42H72O14 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@]7(C)C[C@H](O)[C@@H](C(C)(C)O)O7)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C30H22O10 | O=C1C2=C(O)C=C(O)C=C2O[C@@]2(C3=CC=C(O)C=C3)OC3=CC(O)=C4CC[C@@H](C5=CC=C(O)C=C5)OC4=C3[C@]12O |
C28H32N4O2 | O=C(CCCC1=CNC2=CC=CC=C12)N1CCN(C(=O)CCCC2=CNC3=CC=CC=C23)CC1 |
C28H32N4O6 | C=CCN1C(=O)NC(=O)C(CC2=CC=C(OC)C=C2OC)(CN2C[C@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)C1=O |
C24H36O7 | CCCCCOC1=CC=C(CO[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2C2COC(C)(C)O2)C=C1 |
C20H30O4 | CC(C)[C@@]1(O)CC(=O)O[C@H]1C1=C[C@@]2(C)CCCC(C)(C)[C@@H]2CC1=O |
C23H40O4 | CCC=CCC=CCC=CCCCCCCCCCC(=O)OC[C@@H](O)CO |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C25H24N6O4S2 | CN1C=NC(S[C@H]2[C@H]3C(=O)C=C4S[C@H]5C[C@]42C2=C4C6=C(NC=C6CCN43)C(=O)C2N5)=C1C[C@@H](N)C(=O)O |
C28H40N7O17P3S | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC=C1 |
C19H20N2O5 | CCOC(=O)C1=CC=C(C2=C(C)NN=C2C2=CC(CC)=C(O)C=C2O)O1 |
C24H23N5O2 | CC1=NN(C2=CC=CC=C2[N+](=O)[O-])C(C)=C1[C@@H]1C=C[C@@H](NCC2=CC=CC(C#N)=C2)C1 |
C20H29NO6 | CC[C@H]1C[C@H](C)[C@](C)(OC(C)=O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23 |
C26H54NO6P | CCCCCC/C=C/CCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C |
C25H21NO5 | CCOC1=CC=C(C2=CC(=O)C3=CC=C(NC(=O)C4=CC=CC(OC)=C4)C=C3O2)C=C1 |
C23H24N2O6 | CO/N=C\C=C/C(=O)N/C=C\C[C@H]1OC(=O)C2=C(O)C=CC=C2/C=C/C=C\C=C\[C@@H]1O |
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