formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C59H96O26 | C[C@@H]1OC(O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@H](OC8OC[C@H](O)[C@H](O)[C@H]8OC8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C26H33N5O6 | O=C(NCCN1CCN(C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC1)N[C@H](CC1=CC=CC=C1)C(=O)O |
C10H6N2O2S2 | O=C1CSC(C2=NC3=CC=C(O)C=C3S2)=N1 |
C31H32ClN3O8 | COC1=C(Cl)C2=C(C(=O)[C@@]3(O2)C(=O)/C(=C/NCCC(=O)N2C[C@H]4C[C@@H](C2)C2=CC=CC(=O)N2C4)C(=O)C[C@H]3C)C(OC)=C1 |
C30H46O3 | CC(C)=CCC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 |
C21H28O8 | C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C)C[C@H]12 |
C30H44O7 | C=C(C)C(=O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C |
C24H14Cl4N4O4 | N#CC1=CC=C([C@@H](Cl)[C@@H](Cl)C2=CC=C([C@H](Cl)[C@H](Cl)C3=CC=C(C#N)C=C3[N+](=O)[O-])C=C2)C([N+](=O)[O-])=C1 |
C23H25N5O5 | COC1=CC=C(OC[C@@H](O)CN2C(NCC3=CC=CC=C3)=NC3=C2C(=O)NC(=O)N3C)C=C1 |
C45H78O8 | CC/C=C\C/C=C\C/C=C\CCCCCCCCOC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OCCCCCCCC/C=C\C/C=C\C/C=C\CC |
C17H18N4O3 | COC1=CC=C2NC3=C(N=CN(CCN4CCCC4=O)C3=O)C2=C1 |
C13H28O3 | CC(C)[C@H](CO)CC[C@@](C)(O)[C@H](O)C(C)C |
C24H30N4O | O=C(NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCC2=CC=CC=C21)NC1=CC=CC=C1 |
C28H38O10 | CCCC(=O)O[C@H]1C=C[C@]2(C)[C@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@H](OC(C)=O)[C@H]2[C@@]1(C)O |
C28H36O7 | COC(=O)C[C@@H]1C(C)(C)C(=O)C2CC3=C4C[C@@H](OC)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@H]3[C@@]1(C)C2=O |
C61H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C21H37BrO3 | C=CC(C)(O)CC[C@@H]1C(=C)CC[C@H](Br)[C@@]1(C)CCC(OC)C(C)(C)O |
C11H14NO9P | O=C(O)C1=CC=C[N+]([C@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@@H]2O)=C1 |
C83H136O44 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@@]8(C)[C@@H](CC[C@]9(C)[C@H]8CC=C8[C@H]%10CC(C)(C)CC[C@]%10(C(=O)O[C@@H]%10O[C@H](CO[C@@H]%11O[C@H](CO)[C@@H](O[C@@H]%12O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@@H](O)[C@H](O)[C@H]%10O)CC[C@]89C)C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)O[C@@H]4CO)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C27H40N2O7 | CCCNC(=O)O[C@@H]1CC[C@]2(C)[C@@H](CC[C@@H](O)[C@H]2CC(=O)NCC2=CC=C3OCOC3=C2)[C@]1(C)CO |
C55H106O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C33H42O19 | C[C@@H]1O[C@@H](O[C@H]2[C@H](OC3=CC(O)=C4C(=O)C[C@@H](C5=CC=C(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C=C5)OC4=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C78H145NO34 | CCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO[C@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)CO)[C@H](O[C@H]4O[C@@H]([C@@H](O)CO)[C@H](O)[C@H]4O)[C@H]3O[C@H]3O[C@@H]([C@H](O)CO)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC |
C24H31NO5 | CC[C@@H](C)[C@@H](CO)NC(=O)CCC1=C(C)C2=CC3=C(OC(C)=C3C)C(C)=C2OC1=O |
C46H88O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C23H23NO7 | COC1=CC([C@@H]2C3=C(OC4=CC=C(C)C=C4C3=O)C(=O)N2CCO)=CC(OC)=C1OC |
C20H24O2 | C=C(C)[C@@H]1C(=O)CCC(=C)[C@@H]2C3=C(C=C(C)[C@@H]12)C[C@@H](C)C3=O |
C27H42O4 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C23H33N5O3 | CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3=CC=CC=C3)C[C@H](NC(=O)C3CC3)C(=O)N2C1 |
C27H25N3O5 | COC1=CC=CC(OC2=NC=C(C3=CC=CC(C(=O)NCC4=CC=C(OC)C=C4OC)=C3)C=N2)=C1 |
C41H77O8P | CCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O |
C16H22N2O2 | CC[C@]12CN3C[C@](CC)(CN(C1)C3C1=CC=CO1)C2=O |
C27H50O6 | C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O |
C52H100O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C39H63NO11 | C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@H]6O[C@@H](C)[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C26H40O8 | C=C1C[C@]23C[C@H]1CC[C@H]2C(=C)[C@@H]1C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@]1(O)[C@H](O)C3 |
C31H48O10 | CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@@H](CC[C@@](C)(O)CO)OC(C)=O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O |
C22H18O6 | COC1=C(C2=CC=C3OCOC3=C2)C(=O)OC2=C3C=CC(C)(C)OC3=CC=C12 |
C11H18O2 | CC(C)CCCC1=C[C@@H](C)OC1=O |
C20H26O6 | C=C1C(=O)O[C@@H]2C=C(CO)CC/C=C(/C=O)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 |
C59H92N12O16 | C/C=C1/NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CC(C)CN2C(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)C(O)C(CC(O)CCCCC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC1=O |
C38H40N2O8 | COC1=C[C@]23CCN(C)[C@H](CC4=C(C5=CC(OC)=C(O)C6=C5C[C@@H]5C7=CC(=O)C(OC)=C[C@@]76CCN5C)C=C(OC)C(O)=C42)C3=CC1=O |
C37H68O8 | CCCCCCC(O)CCC[C@H](O)[C@H]1CC[C@H]([C@H](O)CC[C@@H](O)[C@H](O)CCCCCCCCCCCCC2=C[C@H](C)OC2=O)O1 |
C15H26O | C[C@@H]1CC[C@H](C(C)(C)O)CC2=C1CC[C@H]2C |
C60H116O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C |
C42H57NO9 | CC(C)[C@@H](C)[C@H]1O[C@H]1[C@]1(O)CC=C[C@H]2C[C@@H]3C(=CC(=O)[C@@]4(CO)C[C@@H](O)[C@@H](O)C[C@]34C)[C@@]3(O)CC[C@H]1[C@@]23CCC1=CC(O)=CC(N2CCCC2=O)=C1 |
C23H20N2O5 | CC(=O)C1=C(C)OC(N)=C(C(=O)OCC2=CC=CC=C2)[C@]12C(O)=NC1=CC=CC=C12 |
C39H45N2O6 | CCC[C@H](CO)[C@@H]1C[C@@H](CC2=CC=[NH+]C(N)=C2)C[C@H]2C#C[C@H](C3=CC=CC=C3)C3=CC(O)=C(OC)C=C3CCC(=O)[C@H]([O-])C(=O)[C@H]2C1 |
C30H46O11 | CC[C@@H](C)[C@H](OC(C)=O)[C@@H](C)C[C@H](C)/C=C(C)/C=C/CCC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C(=O)O)O1 |
C27H41NO5 | COC1=NC(C/C=C(\C)C/C=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@]2(C)O[C@@H]2C(C)C)=C(C)C(O)=C1OC |
C30H35NO12 | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(O)C(C)O2)C2=C(O)C3=C(C(=O)C4=C(O)C=CC(O)=C4C3=O)C(O)=C2[C@H]1C(=O)OC |
C20H24O6 | C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)CC(C)=C1C(=O)C[C@@H](C)[C@@]12O |
C54H88O20 | CCO[C@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H]5O[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)CC[C@]4(C)[C@H]3CC[C@@]12C |
C27H44N5O2 | CO[C@@]1(C)[C@H](O)CC[C@@H]2[C@@](C)(CC/C(C)=C/C[N+]3=CN(C)C4=NC=NC(N)=C43)[C@H](C)CC[C@]21C |
C29H36ClN3O5 | C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(C[C@@H]2CCCO2)C(=O)[C@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@H]3C=C[C@@]12O3 |
C55H106O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C |
C20H13N3O4 | CN1N=CC2=C(C3=CC=C(C(=O)O)C=C3)C3=C(N=C21)C1=CC=C(O)C=C1O3 |
C56H108O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C27H30O14 | COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C(C(O)C2=CC=C(O)C(OC)=C2)C(=O)O1 |
C35H62O5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC |
C21H24O7 | C/C=C/[C@]1(O)CC2=C(OC(O)=C2C=O)C2=C(C(=O)CCCCC)C(=O)O[C@@]21C |
C27H30O17 | C[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C63H122O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C |
C36H42N4O4 | O=C1C[C@]23CN4CCCCC=CCC[C@@](C=C(C5=NC=CC6=C5NC5=C(O)C=CC=C56)[C@@H]2CC4)(O1)[C@@H]3N1CCCCCC1=O |
C30H22O10 | O=C1OC2=CC(O)=C3C[C@H](O)[C@@H](C4=CC=C(O)C=C4)OC3=C2[C@@]12C1=C(O)C=C(O)C=C1O[C@@H]2C1=CC=C(O)C=C1 |
C26H25N3O7 | CCOC(=O)C1=CC(C2CC2)=NC2=C1C(=O)N(CC1=CC(=O)OC3=CC=C(OCC)C=C13)C(=O)N2C |
C17H12O8 | CC1=CC(O)=C(C=O)C2=C1C(=O)OC1=C(C)C(O)=CC(C(=O)O)=C1O2 |
C39H57NO9 | COCCCNCC1=C[C@H]2C[C@@]3(O)[C@]4(CCC[C@@]15OC(=O)C=C5[C@@H]24)CC[C@H]1[C@@]3(O)[C@@H](O)[C@@H]2C[C@@H](C(C)C)CC[C@@H]3[C@@H](O)CC[C@@]1(C=O)[C@@]32O |
C23H18ClNO6 | CC1=C(CC(=O)NCC(=O)O)C(=O)OC2=C(C)C3=C(C=C12)C(C1=CC=C(Cl)C=C1)=CO3 |
C27H23NO2 | CCC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=C(C)C=C3)C(=O)[C@H]12 |
C25H35N5O2 | CC1=CC(CN2C=C3C[C@@H](C(=O)NCCN(C)C)N[C@@H](CC(C)C)C4=C3C2=CC=C4)=NO1 |
C24H26N2O16S | O=C(O)C1=CC(=CC=[N+]2C3=CC([O-])=C(O[C@H]4O[C@@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)C=C3C[C@H]2C(=O)O)C[C@H](C(=O)O)N1 |
C20H32O4 | CC1=C(C(=O)O)C[C@@H]2[C@@](C)(CC[C@@H](C)CC(=O)O)[C@H](C)CC[C@@]12C |
C28H32N8O6 | NCCNC(=O)CC1=CC=CC(NC(=O)CC2=CC=C(NC3=NC=NC4=C3N=CN4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C=C2)=C1 |
C7H9NO3 | C#CC[C@@H](NC(C)=O)C(=O)O |
C21H34O10 | C=C1[C@@H](O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C[C@H]2C[C@@H]1C2(C)C |
C13H17N7O2 | N=C(N)/C=C/NC(=O)C1=CC(NC(=O)[C@H]2CCC(N)=N2)=CN1 |
C15H12O7 | COC(=O)[C@H]1OC(=O)C2=C3C1=C(O)C=C(O)C3=C(C)C=C2O |
C18H24O2 | C=C[C@]1(C)CC[C@H]2O[C@H](C3=CC=C(O)C=C3)[C@@H]1C2(C)C |
C28H27NO6S | CC1=CC=C(S(=O)(=O)N[C@H](C)C(=O)OC2=CC=C3C(C)=C(CC4=CC=CC=C4)C(=O)OC3=C2C)C=C1 |
C19H21NO4 | COC1=CC=C(C[C@@H]2NCCC3=CC4=C(C=C32)OCO4)C(OC)=C1 |
C18H25NO5 | C=C1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@](C)(O)[C@H](C)[C@@H]1C)[C@H]23 |
C24H28O8 | CC(=O)O[C@@H]1CC2=C(C(=O)C(O)=C3C(=O)[C@]4(CC4C)[C@@H](OC(C)=O)C(=O)[C@@]23C)C(C)(C)C1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C19H19NO3 | COC1=CC=C2C(=C1)NC1=C(CC=C(C)C)C(O)=C(C=O)C=C12 |
C15H24O5 | CC1(C)CCC(=O)[C@]2(C)O[C@]3(O)C[C@]12CCC3(O)CO |
C57H110O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C15H20Br2O2 | CC[C@H]1O[C@H]2C/C=C/C[C@H](C=C=CBr)O[C@H]2C[C@@H]1Br |
C27H23NO5 | COC1=CC=C(CCN2C(=O)C3=C(C(=O)C4=CC(C)=CC=C4O3)[C@@H]2C2=CC=C(O)C=C2)C=C1 |
C43H70O5 | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCC=CCC=CCC=CCCCCCCCC |
C20H22N2O2 | C/C=C1/CN2[C@@H]3CC4=C(NC5=CC=CC=C45)[C@@H]2C[C@H]1[C@H]3C(=O)OC |
C61H94O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCC |
C22H22N2O5 | CC(C)C[C@H](NC(=O)C1=CC=CC2=C1C1=CC=CC=C1C2=O)C(=O)NCC(=O)O |
C9H13N3O3 | NC1=NC(=O)N([C@H]2CC[C@@H](CO)O2)C=C1 |
C21H34O2 | CC(=O)[C@H]1CCC2[C@@H]3CCC4C[C@H](O)CC[C@]4(C)C3CC[C@@]21C |
C45H86O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C20H28N2O5 | CNC(=O)[C@H]1CN(C(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC12CCCC2 |
C18H22O8S | C[C@H]1CCCC(=O)CCC/C=C/C2=CC(OS(=O)(=O)O)=CC(O)=C2C(=O)O1 |
C64H119N2O21P | CCCCCCCCCCCC(=O)O[C@H](CCCCCCC)CC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](COC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C[C@@H](CCCCCCC)OC(=O)C[C@H](O)CCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCC |
C24H26N2O13 | O=C(O)C1=CC(=CC=[N+]2C3=CC([O-])=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C=C3C[C@H]2C(=O)O)C[C@@H](C(=O)O)N1 |
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