formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C36H58O11 | C[C@@H]1CC[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)C[C@H](O)[C@@H](O)[C@](C)(CO)[C@H]5CC[C@@]43C)[C@@H]2[C@@]1(C)O |
C20H22O6 | C[C@]12C[C@H](C3=COC=C3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@H]1CC=C[C@]32O |
C11H17N3O8 | N=C1NC(O)C2C3OC4(O)OC(C(O)C2(N1)[C@@H]4O)C3(O)CO |
C62H120O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC |
C21H22N2O3 | C/C=C1/C[N@+]2([O-])[C@H]3C[C@@H]1[C@@H]1[C@@H](OC(C)=O)[C@@]4(C[C@@H]12)C3=NC1=CC=CC=C14 |
C26H38N2O6 | C[C@]1(CO)[C@H]2CC[C@@H](O)[C@@H](CC(=O)N3CCOCC3)[C@]2(C)CC[C@H]1OC(=O)NC1=CC=CC=C1 |
C7H10O7 | O=C(O)CC(O)(CC(=O)O)CC(=O)O |
C28H25N3O4 | CC1=CC=C(/C=C(/NC(=O)C2=CC=CC=C2)C(=O)N[C@@H](CC2=CNC3=CC=CC=C23)C(=O)O)C=C1 |
C23H15NO8 | COC1=CC=CC(OC2=COC3=CC(OC(=O)C4=CC=C([N+](=O)[O-])C=C4)=CC=C3C2=O)=C1 |
C59H114O6 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C51H98O6 | CC(C)CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C31H41N3O4 | CC1=CC=CC(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(C2CCCCC2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)=C1 |
C23H36O11 | COC1=CC(C)=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C1C(C)C |
C30H29NO8 | COC1=CC([C@@H]2C3=CC4=C(C=C3[C@@H](NC(=O)CC3=CC=CC=C3)[C@H]3COC(=O)[C@H]23)OCO4)=CC(OC)=C1OC |
C20H18N2O5 | CC1=CC(OCC(=O)NC2=CC=CC=C2C(N)=O)=C2C(C)=CC(=O)OC2=C1 |
C11H21NO5 | COCC(=O)NC[C@]1(COC)C[C@@H](O)[C@@H](O)C1 |
C36H56O9 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@]4(C)[C@@H]3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C(=O)O)C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O |
C19H22O6 | C=C[C@]1(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(=O)C(=C)C)[C@H]1C(=C)C=O |
C23H25NO3 | CCCCC1=CC=C(N2COC3=CC=C4C(CC)=CC(=O)OC4=C3C2)C=C1 |
C38H60N2O2 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N\N=C3/CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)CC[C@@H]12 |
C17H14O7 | COC1=CC2=C(C(=O)C3=C(C=C(C)C(O)=C3O)C2=O)C(O)=C1OC |
C20H23NO5 | CN[C@@H]1CCC2=CC(OC)=C(O)C(OC)=C2C2=CC=C(OC)C(=O)C=C21 |
C34H32N4O10S | CCCOC(=O)CNC1=NN([C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](OC(=O)C3=CC=CC=C3)[C@H]2OC(=O)C2=CC=CC=C2)C(=S)NC1=O |
C15H16O2 | COC1=CC=CC=C1COCC1=CC=CC=C1 |
C55H85N17O21S3 | CC1=C(C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCC2=NC(C3=NC(C(=O)NCCC[S+](C)C)=CS3)CS2)[C@@H](C)O)[C@@H](OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(OC(N)=O)C2O)C2=CN=CN2)N=C([C@H](CC(N)=O)NC[C@H](N)C(N)=O)NC1=N |
C22H32O5 | C=C1C[C@@H](OC(C)=O)/C=C(/C)CC[C@@H]2/C(=C/C=C/C(C)(C)O)CO[C@H](O)[C@@H]12 |
C23H31N3O | CCC(CC)C(=O)N1CCC2(CC1)NC1=CC=C(C)C(C)=C1N1C=CC=C12 |
C20H21NO5 | COC1=CC2=C(C=C1OC)[C@H](C)N(C(=O)C1=CC=CC=C1C(=O)O)CC2 |
C42H46O21 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC4=C(C5=CC=C(O)C=C5)OC5=CC(O)=CC(O)=C5C4=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H](C)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O |
C29H30O11 | COC1=CC2=C(O[C@@H]3OC[C@@H](OC)[C@H](OC)[C@H]3OC)C3=C(C(=O)OC3)C(C3=CC=C4OCOC4=C3)=C2C=C1OC |
C41H78O6 | CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C23H23N3O4 | CC1=CC(C)=CC(N2C(=O)[C@@H]3[C@H]([C@H](C)O)N[C@]4(C(=O)NC5=CC=CC=C54)[C@@H]3C2=O)=C1 |
C19H22O8 | O=C1OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C2C2=C1CCCC2 |
C24H23BrN2O3S | CC1=CC=C(S(=O)(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)NCC2=CC=C(Br)C=C2)C=C1 |
C23H27BrN4O | CC1=NC(C2=CC=CC=C2Br)=CC([C@H]2C[N@]3CC[C@H]2C[C@@H]3CNC(=O)C2CC2)=N1 |
C21H18O6 | O=C(OC[C@]12OC1C=C[C@H](OC(=O)C1=CC=CC=C1)C2O)C1=CC=CC=C1 |
C9H17NO4 | C[C@@H]1C[C@H](O)[C@@H]2[C@H](O)[C@@H](O)[C@@H](CO)N21 |
C23H32O5 | C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12CC1=C(O)C=C3C(=C1O2)CO[C@H]3O |
C46H34O29 | O=C1OC[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C4=C3C(=O)O[C@H]([C@@H]3OC(=O)C5=C4C(O)=C(O)C(O)=C5[C@@H]3[C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
C30H31N3O6 | CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCC3=NC4=CC=CC=C4N3CC(C)C)C(=O)[C@@]12C |
C16H18O6 | C[C@H]1O[C@@H](CC(=O)O)CC2=CC3=C(C(=O)CC[C@@H]3O)C(O)=C21 |
C30H50O4 | CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(CO)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O |
C52H100O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C |
C16H17N3O4 | O=C1NC[C@H]2O[C@H](CC3=NOC(C4=CC=CC=N4)=C3)CC[C@@H]2O1 |
C27H45Cl | CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](Cl)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C51H74O16 | C=CCOC(=O)C1OC(OC2C(OC3CC[C@@]4(C)C(CC[C@]5(C)C4C(=O)C=C4C6C[C@@](C)(C(=O)OCC=C)CCC6(C)CCC45C)C3(C)C)OC(C(=O)OCC=C)C(O)C2O)C(O)C(O)C1O |
C18H16N2O2 | CC(=O)C1=CC2=CC3=CC(C(C)=O)=C(C)N=C3C=C2N=C1C |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C65H114O5 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C15H24O3 | C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]([C@H]1OO)C2(C)C |
C21H35N5O | CC(C)NC(=O)[C@H]1CN2CC[C@@H]1C[C@@H]2CN1C=C(CC2CCCCC2)N=N1 |
C26H23N5O | C[C@]1(O)C[C@@H](C2=NC(C3=CC=C4C=CC(C5=CC=CC=C5)=NC4=C3)=C3C(N)=NC=CN32)C1 |
C20H34O3 | C=C[C@@]1(CO)CC[C@H]2[C@]3(C)CCC[C@](C)(CO)[C@H]3CC[C@]2(C)O1 |
C30H39NO11 | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)N[C@@H](CCC(=O)O)C(=O)O |
C65H108O6 | 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)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C23H25NO6 | COC1=CC=C(CNC(=O)COC2=CC(C)=CC3=C2C(C)=C(C)C(=O)O3)C=C1OC |
C25H31NO3 | C[C@]12CCC(OC(=O)C3=CC=CN=C3)CC1=CCC1C2CC[C@]2(C)C(=O)CCC12 |
C67H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C27H44N4O3 | CCCCCCCCC[C@H](CC(=O)NCCCCN)N1CC(=O)N[C@@H](CC2=CC=CC=C2)C1=O |
C19H18N4O4 | COC1=CC=C(NC(=O)COC2=CC=C3N=C4CCCN4C(=O)C3=C2)C=N1 |
C65H116O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C11H12N4OS | NC(=O)C1=C(N)N=C(NCC2=CC=CC=C2)S1 |
C10H11NO3 | C[C@@H]1NC=C2C(=O)OCCC2=C1C=O |
C13H21NO3 | C/C=C(/C)C(=O)O[C@H]1C[C@@H]2C[C@H](O)C[C@H]1N2C |
C53H59NO10 | C[C@H](O)CNC1=CC(CO)=CC([C@H]2C#C[C@@H]3CC(=O)OC4=CC(O)=C(C=C43)C[C@H]3OC(=O)C(=C4CCC5=CC=C(C=C5C[C@@H]4O)C[C@H]4C(=O)CC[C@H]5[C@@H]4C[C@H]4CCCC[C@@H]4C35O)C2)=C1 |
C17H24O | C=C[C@@H](O)C#CC#CC/C=C/CCCCCCC |
C19H28O5 | CCCCCC(=O)[C@@H](CCO)C(=O)CCC1=CC=C(O)C(OC)=C1 |
C17H10O7 | COC1=C(O)C2=C(COC2=O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O |
C22H20O8 | C[C@@H]1O[C@H]2CC(=O)O[C@H]2C2=C1C(=O)C1=C(O)C=CC(C3=CC[C@H](O)[C@@H](C)O3)=C1C2=O |
C57H110O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C18H25NO2 | O=C(CC1=CC=CC=C1)OC[C@@H]1CCCN2CCCC[C@H]12 |
C16H24O11 | C[C@@]1(O)C[C@@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21 |
C30H46O6 | CC(C)=CC[C@H]1C[C@]23C[C@H](C(C)(C)O)OC2=C(CCC(C)(C)O)C(=O)[C@@](C(=O)C(C)C)(C3=O)C1(C)C |
C14H12BrN3O | OC1=CC=C(Br)C=C1C1=NN[C@H](C2=CC=NC=C2)C1 |
C20H21N3O2S | CCC1=CC=C(N(CC)C(=O)CSC2=NC(O)=C3C=CC=CC3=N2)C=C1 |
C24H23NO5 | COC1=C2C=C(C3=CC(=O)OC4=C(C)C=C(C)C=C34)N(C)CCC2=CC2=C1OCO2 |
C20H24O6 | CC(C)C1=C(O)C(=O)C23O[C@@]2(C(=O)C(O)=C2C(C)(C)CCC[C@@]23C)C1=O |
C18H16N2O2 | CC1=CC=CC(N2C(=O)[C@@H]3CC4=CC=CC=C4CN3C2=O)=C1 |
C22H29NO2 | CC1=C[C@@]23CC(=O)[C@H]4C5(C)CCC[C@@]46[C@@H]2C[C@@H]1C[C@H]3[C@H]6N1CCO[C@@H]15 |
C12H10O2 | CC1=CC=CC=C2C(C(=O)O)=CC=C12 |
C30H54O | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C31H38O11 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](OC(C)=O)([C@@H](OC(=O)C4=CC=CC=C4)[C@@H]21)C3(C)C |
C39H52O24 | 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]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C55H74N4O5 | C=CC1=C(C)C2=CC3=NC(=C4C5=C(C(=O)[C@H]4C(=O)OC)C(C)=C(C=C4N=C(C=C1N2)C(C)=C4CC)N5)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3C |
C17H22O5 | COC(=O)[C@@H]1C2=C(C[C@@]3(C(=O)OC)[C@H](C)CC[C@@]13C)OC=C2 |
C30H33NO6 | C=C(C)[C@@H]1CC[C@@]2(C)[C@H](CC=C(C)[C@]23OC2=C(C(=O)OC(C4=CC=CN=C4)=C2)[C@@H]3O)[C@]12CCC(=O)OC2 |
C49H94O6 | CC(C)CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C21H16O8 | CC(=O)OC1=CC(OC(C)=O)=C2C(=O)C3=C(OC(C)=O)C=C(C)C=C3C(=O)C2=C1 |
C29H30O14 | COC(=O)C1=C(O[C@H]2C[C@](C)(O)[C@H](O)[C@@H](C)O2)C=C2C=C3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)C3=C(O)C2=C1C |
C42H36N2O9 | COC1=CC=C2C3=C(C4=CC5=C(C=C4C=C3)OCO5)N(C)[C@H](O[C@H]3C4=C(OC)C(OC)=CC=C4C4=CC=C5C=C6OCOC6=CC5=C4N3C)C2=C1OC |
C18H24N2O5 | COC1=CC=C(OC)C2=C1C=C(C(=O)N[C@@H](CC(C)C)C(=O)O)N2C |
2C31H36N2O11.Ca | CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C([O-])=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2C)OC1(C)C.CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](OC2=CC=C3C([O-])=C(NC(=O)C4=CC=C(O)C(CC=C(C)C)=C4)C(=O)OC3=C2C)OC1(C)C.[Ca+2] |
C22H24N2O6S | CCC1=CC2=C(C=C1OC(=O)CNC(=O)OC(C)(C)C)OC=C(C1=NC(C)=CS1)C2=O |
C48H78O21 | C[C@@H]1O[C@H](OO[C@H]2[C@H](O)[C@@H](O)[C@@H](OC[C@@H]3O[C@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[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 |
C27H30O13 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2C2=C(O)C=C3OC(C4=CC=C(O)C=C4)=CC(=O)C3=C2O)[C@H](O)[C@H](O)[C@H]1O |
C22H20O8 | CCCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(C=C4C=CC=C(O)C4=C3O)C[C@H]2[C@H](O)C1=O |
C19H18O3 | COC1=C(C2=CC=CC=C2)C(=O)C[C@H](C2=CC=CC=C2)[C@@H]1O |
C8H9NO4 | O=[N+]([O-])C1=CC(CCO)=CC=C1O |
C22H33BrO2 | C/C(=C\C=C\[C@H](C)[C@@H]1C[C@H]1CCCC(=O)O)CCC[C@@H](C)CC#CBr |
C55H64N2O8 | CCC1=CC=C2C=CC=CC2=C1CC1=C(OC)C(O)=CC=C1C[C@H](CC1=CN=CC1)[C@H](O)[C@H]1CC[C@H](O)[C@](CC2=CC=C(O)C(OC3CCCCC3)=C2)(C2=CC(O)=CC(CNC)=C2)C1=O |
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