formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C43H67NO12 | C=CC[C@@H]1/C=C(\C)CC(C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H](C)[C@H](O)/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](O)C3)CC1=O)[C@H](C)C[C@@H]2OC |
C46H60N12O11 | C[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C1=O |
C22H24O7 | C=CCC1=C(O)C(=O)C2=C(C1=O)[C@@H](O)[C@@H](OC(C)=O)[C@@H]1C(C)=C(C)C(=O)C[C@]21C |
C23H26O11 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](OCCC2=CC=C(O)C(O)=C2)O[C@H](CO)[C@@H](O)[C@@H]1O |
C62H84N14O16 | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)CNC1=O |
C20H29NO4 | CC1=CC(OCC(=O)O)=C(C)C2=C1CC[C@@H]([C@H](C)C(=O)NC(C)C)C2 |
C59H114O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C67H91N5O12S2 | CO[C@H](CO)CC[C@@H]1CC[C@@]2(CC[C@@]3(CC[C@@H](NC[C@H](C)O)C4=CC(O)=CC=C4C3)C2)C[C@@]12CC#C[C@H]1N=C(N)N[C@H](C(C)C)CSSC[C@@H]1[C@@H]1CC3=C4C=C(CC#CC5=C(C=CC(O)=C5OCO)CCC(=O)C[C@H](O)CC4)C(=C3O[C@H]1O)OCN2 |
C21H32O5 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO |
C16H23N3O2 | CC1=CC=C(CN2CC[C@H](C3=NN=C(C(C)(C)C)O3)C2)O1 |
C11H12O3 | C=C[C@@H](OC(C)=O)C1=CC=C(O)C=C1 |
C46H78O2 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
C19H24O4 | CC(C)=CCOC1=CC=C(C2=C(CC(C)C)[C@@H](O)OC2=O)C=C1 |
C35H58O10 | CC(C)(O)[C@@H]1CC[C@](C)([C@@H]2[C@@H](O)C[C@@]3(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46C[C@@H](O)[C@]23CO)O1 |
C31H44O7 | CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@@H]3[C@]4(C)CCC(=O)[C@H](C)[C@@H]4[C@@H](O)C(=O)[C@]32C)/C1=C(\CCC=C(C)C)C(=O)O |
C65H90N14O12 | CC(C)C[C@@H]1NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC1=O |
C40H76NO8P | CCCCCC=CCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC |
C20H29N2O | CC[C@H]1C[N+]2(C)CCC3=C(NC4=CC=CC=C34)[C@H]2C[C@@H]1CCO |
C8H15NO2 | O[C@@H]1[C@H](O)CN2CCCC[C@@H]12 |
C11H21NO9S3 | CSCCC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C11H14O4 | COC1=CC(CCCC(=O)O)=CC=C1O |
C57H110O6 | CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C |
C21H30O7 | CCC/C=C/C=C\CCC1=CC(O)=C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1 |
C38H31NO6 | COC1=C(O)C2=C([O+]=C(C3=CC=C(O)C=C3)CC2=O)C(CCC2=CC=CC3=C2C=CC2=C3[CH-]C=N2)=C1OCCC1=CC=CC=C1 |
C21H30O10 | CC1=CC(=O)C[C@](C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]1(O)/C=C/C(C)=C\C(=O)O |
C24H15BrN2O4 | O=C1[C@@H]2C3C4=CC=CC=C4C(Br)(C4=CC=CC=C43)[C@H]2C(=O)N1C1=CC=C([N+](=O)[O-])C=C1 |
C20H26O4 | C/C=C(/C)C(=O)O[C@@H]1C2=C(OC=C2C)C(=O)[C@@H]2CCC[C@H](C)[C@@]12C |
C55H106O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C |
C36H64O12 | CO[C@H]([C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C(C)O)([C@@H]4O[C@@H]([C@@H](O)[C@@H](C)C[C@@H](C)C(O)CO)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C)[C@H](C)C(=O)O |
C59H96O26 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@@H](CC[C@]7(C)[C@@H]6CC=C6[C@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)OC[C@H](O)[C@@H]4O)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C32H32O15 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](OC3=CC=C(O)C=C3[C@@H]3CC(=O)C4=C(C=C(O)C(OC)=C4O)O3)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O |
C65H126O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C35H43NO9 | C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCC(CC(=O)O)C1=CC=CC=C1 |
C19H22O8 | COC1=CC(O)=C2C(=O)O[C@@H](C)C/C=C\C(=O)[C@@H]3O[C@H]3C[C@H](O)[C@@H](O)C2=C1 |
C20H34O3 | CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1[C@@H]3C[C@]3(CO)[C@H](O)C[C@]1(C)C[C@@H]2O |
C28H36O6 | C[C@@H](C1=CC(=O)[C@H]2[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1 |
C16H25NS | CC(C)C1=C[C@@H]2[C@H](C)CC[C@@H]2C(C)(N=C=S)CC1 |
C19H32O2 | C[C@]12CC[C@@H](O)C[C@@H]1CC[C@H]1[C@H]3CC[C@H](O)[C@]3(C)CC[C@@H]12 |
C35H59NO13 | CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](C(C)=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O |
C43H85O8P | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O |
C43H82O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC(C)C |
C20H31N5O2 | C=CCN(C)C(=O)[C@H]1C[N@]2CC[C@H]1C[C@@H]2CN1C=C(C2(O)CCCC2)N=N1 |
C26H40O6 | CCC[C@]1(C)C[C@@H]2OC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC(C)=O)[C@H](C)/C=C(\C)CC[C@@H]2O1 |
C57H110O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C21H12Cl2O2 | O=C1OC2=CC=CC=C2C(C2=CC=CC=C2)=C1C1=CC=C(Cl)C=C1Cl |
C32H46N2O3 | C[C@H](CCC(=O)NC1=CC=C2C=CNC2=C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C4H4Br4O | O[C@@H](C=C(Br)Br)C(Br)Br |
C6H5N3O | NC1=CN=C2C=NOC2=C1 |
C4H6O3 | C=C(O)CC(=O)O |
C35H68O2 | CCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C |
C55H58O10 | COC[C@@H](CCO)C1=C(CO)C2=CC=C3OC4(C)CC#CCC5=CC6=CC=C5C[C@H](CCC5=CC=CC(CC7=CC=CC=C7)=C5)CC(=O)O[C@H](C3=C2OC1=O)[C@@H]4OC(=O)C(=C(C)C)CC6 |
C7H7NO4 | NC(=O)C1=CC(O)=C(O)C(O)=C1 |
C16H21NO2 | CN1[C@@H]2CCC[C@@]1(OC(=O)CC1=CC=CC=C1)CC2 |
C69H116O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C24H28N2O6 | CC(C)(C)OC(=O)NCC[C@@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O |
C24H30O8 | CC(=O)OC[C@@]12C(C(=O)C=C[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O |
C22H34O7 | CC(=O)O[C@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4CC(=O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@]2(C)O |
C28H42O6 | CCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C |
C23H25N3O7 | COC1=CC2=C(C=C1OC)N([C@H]1[C@@H]3OCC(O3)[C@@H](NCC3=CC=C4OCOC4=C3)[C@@H]1O)C=N2 |
C19H24N4O2 | CC(=O)N1CCC(N2CC[C@H](C3=NN=C(C4=CC=CC=C4)O3)C2)CC1 |
C13H10O4 | O=C(O)C1=CC=CC=C1C1=CC=CC(O)=C1O |
C29H26ClNO6 | CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC1=CC2=C(C=C1Cl)C(C1=CC=CC=C1)=CC(=O)O2 |
C64H124O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C23H20N4O4 | CC1(C)N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@@H](N2C=NC3=CC=CC=C3C2=O)C(=O)O1 |
C50H92NO8P | CCCCCC=CCC=CCC=CCC=CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C53H102O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C29H44O3 | C/C(=C/CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(=O)O |
C27H33N3O5 | COC1=CC=CC(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)=C1 |
C43H82O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
C24H24ClNO6 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC=C(CCO)C=C1)C[C@H]3C |
C15H22O6 | C=C(C(=O)O)[C@H](O)[C@@H]1[C@H](C(C)C)CC[C@]2(O)COC(=O)[C@@H]12 |
C14H14O4 | CCC(=O)OC1=CC=C2C(C)=C(C)C(=O)OC2=C1 |
C39H58O10 | C=C(CC[C@@H](C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1[C@H](OC(C)=O)C[C@@]2(C)C3=CC=C(C)C(CCC(=O)C(C)C)=C3CC[C@]12C)C(C)C |
C23H28O8 | COC1=CC(C(C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]2COC(=O)[C@H]2C)=CC(OC)=C1O |
C22H30O6 | CC(=O)O[C@@H]1C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O |
C31H48N4O6S2 | CC(=O)O[C@@H]1CCC2=C3CCCOC3=C(O)C(=C2)CN2C[C@@H](CC/N=C(\N)NCSSCCCCCC[C@H](O)C1)CC2=O |
C15H20O4 | C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@@]3(C)[C@H](O)C[C@@H]12 |
C60H108O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC |
C25H26O6 | C[C@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(OC(=O)C2=CC=C(O)C=C2)=C1 |
C21H18O5 | COC1=CC=C2C(=C1)OCC1=C2OC2=C3C=CC(C)(C)OC3=C(O)C=C12 |
C26H27N5O3 | COC1=CC=C(C2=CC=NC(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NCC3=CNC4=CC=CC=C34)=N2)C=C1 |
C18H12O6 | O[C@@]12COC3=CC4=C(C=CO4)C=C3[C@@H]1OC1=CC3=C(C=C12)OCO3 |
C26H40O11 | C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)C4C(C)(C)CC[C@@H]5O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@]3([C@@H]2O)[C@H]1O |
C28H23N3O4S | COC(=O)C1=CC=CC(CN2C(C(=O)NSC)=C(C3=CC=CNC3=O)C3=C4C=CC=CC4=CC=C32)=C1 |
C23H28O12 | COC1=C2OC=CC2=C(OC[C@@H](O)C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=C1OC(=O)C=C2 |
C22H36O3 | C=C[C@@]1(C)CCC2[C@]3(C)CC[C@@H](OC(C)=O)C(C)(C)C3CC[C@]2(C)O1 |
C33H58O2 | CO[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]([C@H](C)CC[C@@](C)(O)C(C)(C)C)CC[C@@]4(C)[C@H]3CC[C@H]2C1(C)C |
C16H22N2O2S | CC[C@]1(C)C=CC(=NNS(=O)(=O)C2=CC=C(C)C=C2)CC1 |
C19H25NO5 | C[C@H]1C=C[C@H]2CCCC[C@H]2[C@@H]1C1=CC(ONCCO)=C(C=O)C(=O)O1 |
C65H126O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C23H37NO5 | CCN1C[C@]2(C)CC[C@@H](OC)[C@@]34[C@@H]2[C@@H](O)[C@@H]([C@@H]13)[C@]1(O)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@H]2O |
C24H34O7 | C=C(C=O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1[C@](C)(COC(C)=O)[C@@H](OC(C)=O)CC[C@]12C |
C18H25NO5 | C/C1=C/C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@H](C)C1)[C@H]23 |
C41H67NO15 | CCC(=O)OC1C(C)OC(OC2C(C)OC(O[C@H]3[C@@H](CC=O)C[C@@H](C)/C=C\C=C\C(O)C[C@@H](C)OC(=O)C[C@@H](OC(=O)CC)[C@@H]3OC)C(O)C2N(C)C)CC1(C)O |
C29H22ClNO10 | CCCC1=C(Cl)C2=C(C(=O)C3=C(C=CC4=C(OC)C5=C(C(O)=C34)C(=O)C3=C(O5)C(=O)C[C@H](O)[C@@H]3O)C2=O)C(=O)N1C |
C87H160O17P2 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C23H26O12 | COC1=CC(O)=C2C(=O)C[C@@H](C3=C(O)C=CC=C3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2=C1OC |
C30H40O4 | CC1=CC[C@@H](/C(C)=C/C=C/C(C)=C2\C(=O)C[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)OC1=O |
C16H16O7 | COC(=O)[C@@](C)(O)/C=C/C1=CC2=CC=C(O)C(OC)=C2OC1=O |
C25H19N3O6 | COC1=CC=CC(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CNC4=CC=C(C(=O)O)C=C34)=N2)=C1 |
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