formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C23H26O9
|
COC(=O)[C@H]1[C@H](C2=CC(OC)=C(OC)C(OC)=C2)C2=CC3=C(C=C2[C@H](O)[C@@H]1CO)OCO3
|
C17H19NO3
|
COC1=CC=CC=C1[C@@H](CCN)C1=CC=C2OCOC2=C1
|
C33H39N3O4S
|
CSC1=CC=CC(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N([C@@H](C)CCC2=CC=CC=C2)[C@@H]4C(=O)NC2CCCCC2)=C1
|
C34H50N4O4
|
CCCCN(C)CCN1C(=O)[C@H]2[C@H](C(=O)NC3=CC=C(C(C)C)C=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@H](C)[C@H]1C
|
C8H13NO2
|
CN1[C@@H]2C[C@H](O)C[C@H]1[C@@H]1O[C@@H]12
|
C22H28N2O2
|
CCOCC1=CC2=C3N1CCC[C@]3(CC)CCC(=O)NC1=CC=CC=C12
|
C20H34O2
|
C=C[C@@]1(C)CC[C@@H]2[C@@](O)(CC[C@H]3C(C)(C)CCC[C@]23CO)C1
|
C28H28N4O6
|
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[C@@H]12)C(C)C
|
C22H30N4O2
|
CCN(CC)CCCN1CC(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O
|
C15H20O3
|
C#C/C=C/C[C@@H]1O[C@@H]2C[C@H]1O[C@H](CC)C=C[C@@H]2O
|
C28H34O8
|
C/C=C(\C)C(=O)O[C@@H]1C2=CC3=C(OCO3)C(OC)=C2C2=C(C=C(OC)C(OC)=C2OC)C[C@@H](C)[C@H]1C
|
C55H106O6
|
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
|
C24H24N4O4
|
O=C([C@H](CC1=CNC2=CC=CC=C12)N1C(=O)NC2=CC=CC=C2C1=O)N1CCC[C@H]1CO
|
C23H22N2O4
|
CC1=C(CC(=O)NCCC2=CNC3=CC=CC=C23)C(=O)OC2=C(C)C(O)=CC=C12
|
C53H102O6
|
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(C)CC
|
C28H27NO7
|
CCCC[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=CC=C2C(=C1)OC(=O)C1=CC(OC)=CC=C12
|
C18H18O4
|
CC1=C(C2=CC=C(O)C=C2)OC2=CC=C([C@H](O)[C@@H](C)O)C=C12
|
C22H36O4
|
CCCCC/C=C\C[C@@H]1O[C@H]1[C@@H](O)/C=C\C/C=C\CCCCCC(=O)O
|
C20H22O5
|
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C=C2)C=C1OC
|
C21H22O4
|
CCC1=CC2=C(C=C1OC(C)C)OC(C)=C(OC1=CC=CC=C1)C2=O
|
C22H27N5O2
|
CC1=NN2C(=C1)N(CC1=CC=NC=C1)C(=O)CC21CCN(C(=O)C2CCC2)CC1
|
C36H62O12
|
C[C@H]([C@H](O)C[C@@H](O)C(C)(C)O)[C@@H]1CC[C@]2(C)[C@H]3CC[C@H]4[C@](C)(C(=O)O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)C[C@@H](O)[C@@]4(C)[C@@H]3CC[C@@]12C
|
C29H44O11
|
CCC(C)C(=O)O[C@H]1[C@H](O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4CC(O)O[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2
|
C28H42O3
|
CCCCCC/C=C\CCC[C@@H]1C=C[C@@H](CC2=CC=CC=C2)[C@H]([C@H](C(=O)O)[C@H](C)O)C1
|
C10H10O3
|
CCC(=O)C1=CC=C2OCOC2=C1
|
C23H22O13
|
CCOC(=O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@H](O)[C@@H]1O
|
C28H54O5
|
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC
|
C15H26O2
|
CC1(C)CCC[C@@]2(C)[C@@H](CO)C(CO)=CC[C@@H]12
|
C59H110O6
|
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
|
C12H22O11
|
OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
|
C55H106O6
|
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C
|
C26H24O6
|
COC1=CC2=C(C=C(C3=C(O)C=C(O)C(C)=C3OC)O2)C2=C1CC[C@@H](C1=CC=CC=C1)O2
|
C48H92O6
|
CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
|
C34H26O10
|
COC1=CC(OC)=C2C(O)=C3C(=O)C=C(C)C(=O)C3=C(C3=C4C(=O)C(C)=CC(=O)C4=C(O)C4=C(OC)C=C(OC)C=C34)C2=C1
|
C34H48O13
|
CC[C@@H](C)C(=O)O[C@H]1C[C@](C)(O)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)C4=COC=C4)[C@]2(COC(C)=O)[C@H]1OC(=O)[C@H](C)CC)[C@H]3OC(C)=O
|
C23H26N2O4
|
CCCC1=CC(C2=NN(C)C=C2C2=CC=C3OCCCOC3=C2)=C(O)C=C1OC
|
C55H100O6
|
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
|
C34H40O22
|
CC(=O)OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O
|
C9H13N3O3
|
CC(=O)N[C@@H](CC1=CN(C)C=N1)C(=O)O
|
C32H37NO6
|
CC(=O)O[C@H]1C(=O)/C=C\C(=O)[C@@]23C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C\C[C@H](C)/C=C\1C
|
C53H102O6
|
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
|
C24H16O8
|
CC1=CC2=C(C3=CC4=C(C(=O)C5=C(O)C=C(O)C=C5C4=O)C(O)=C3CC2)C(O)=C1C(=O)O
|
C10H12O3
|
CC1=CC=C([C@]2(C)O[C@@H]2C)OC1=O
|
C20H32O6
|
C=C1[C@@H]2[C@H](O)[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@]23C[C@@](C)(O)[C@H](CC[C@@H]12)[C@@H]3O
|
C30H46N2O11S
|
CO[C@H]1/C=C/CC[C@H]([S@@+]([O-])C[C@@H](N)C(=O)O)CC(=O)OC(/C(C)=C\[C@@H](C)C(=O)C[C@H](O)CC2CC(=O)NC(=O)C2)[C@H](C)[C@H]1O
|
C63H102O6
|
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)CCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
|
C14H19N3O2
|
CN(C)CCCNC1=C(N)C(=O)OC2=CC=CC=C12
|
C23H20O7
|
CC(C)=CCOC1=CC=C(C2=C(O)C(=O)C(C3=CC=C(O)C(O)=C3)=C(O)C2=O)C=C1
|
C26H42N2O3
|
CCCC[C@H](CC)CNC(=O)CN1CC[C@]2(O)CCCC[C@@H]2[C@@H]1C1=CC=C(OC)C=C1
|
C28H46O4
|
CC[C@H](O)[C@H]1O[C@@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)[C@H](C)[C@@H]2CC4)[C@H](C)[C@H]1O
|
C4H4N2OS
|
OC1=NC=CC(S)=N1
|
C16H10Cl2O5
|
COC1=CC2=C(C=C1O)OC=C(C1=CC(Cl)=C(O)C(Cl)=C1)C2=O
|
C17H21BrN2O3
|
CC(C)C[C@H](NC(=O)CCN1C=CC2=C(Br)C=CC=C21)C(=O)O
|
C19H26O6
|
CC(C)C(=O)O[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@]23OC(=O)[C@@H](C)[C@]12O3
|
C20H23N3O4
|
COC1=CC=C(CCNC2=NC=NC3=CC(OC)=C(OC)C=C23)C=C1OC
|
C23H24N4O4
|
CC(C)N1C=C(C(=O)N2C[C@@H]3C[C@@H](C2)C2=CC=C([N+](=O)[O-])C(=O)N2C3)C2=CC=CC=C21
|
C21H20O5
|
CCOC(=O)[C@H](C)OC1=CC=C2C(=O)C(=CC3=CC=CC=C3C)OC2=C1
|
C14H20
|
C=CCCC[C@@H](C)C1=CC=C(C)C=C1
|
C21H16O7
|
COC(=O)COC1=CC=C2OC(=O)C=C(C3=CC4=CC=CC(OC)=C4O3)C2=C1
|
C24H18N2O4
|
COC1=CC=NC(CN2C3=C(C(=O)C4=CC=CC=C43)C3=CC=CC=C3C2=O)=C1OC
|
C53H104O5
|
CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
|
C24H32ClN3O2
|
CC[C@@H]1CN(C(=O)NC2=CC=CC(Cl)=C2)[C@H](CO)[C@@H]1CN(C)CCC1=CC=CC=C1
|
C9H16O3
|
CC1(C)C[C@@H](O)C[C@@](C)(O)C1=O
|
C29H31NO
|
CC1(C)[C@H]2CC[C@]1(C)C(=O)[C@@H]2NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
|
C20H30O
|
CC(C)C1=CC=C2C(=C1)CCC1[C@](C)(CO)CCC[C@]21C
|
C16H22N2O
|
C[C@@H]1CN(C(=O)/C=C/C2=CC=CC=C2)[C@@H](C)CN1C
|
C11H19N5O2
|
NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C1=O
|
C9H18O3
|
CCCCCC[C@@H](O)CC(=O)O
|
C20H18O5
|
C=C(C)[C@@H]1CC2=CC3=C(C=C2O1)OC[C@@]1(O)C2=CC=C(O)C=C2O[C@@H]31
|
C20H30O3
|
C=C1CC[C@@H]2C(C)(C)CC(=O)C[C@]2(C)[C@H]1CC/C(C)=C\C(=O)O
|
C39H43NO11
|
CCOC(=O)C1=C(C=O)/C(=C2\C[C@@H](CO)C(=O)[C@H](C3=CC4=CCN=C4C=C3)C2)C2=C(O1)C(CO)=C1O[C@H]3[C@H](CCC[C@@]3(C)O)C1=C2OCCCO
|
C19H18O7
|
COC1=CC=C(C2=CC(=O)C3=C(OC)C(O)=C(OC)C=C3O2)C=C1OC
|
C24H32O9
|
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C[C@@H](C4=COC=C4)O[C@@H]3O)[C@H]1CC[C@H](O)[C@]21CO1
|
C22H21ClN4O3
|
CCOC(=O)C1=NN(C2=CC=C(Cl)C=C2)[C@]23CCC[C@@H]2C(=O)NC2=CC=CC=C2N13
|
C20H20O5
|
C=CCC1=CC(OC)=C2O[C@H](C)[C@@H](C3=CC=C4OCOC4=C3)OC2=C1
|
C30H38O9
|
CCC(=O)O[C@@H]1[C@@H]2C=C3[C@@H]4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@]1(C)CO[C@]23O
|
C28H30O10
|
C[C@]12C(=O)C=CC=C1[C@@H](O)C[C@@H]1[C@@H]2CC[C@@]2(O)C(=O)O[C@@]3(C)[C@H]4C[C@]5(C)[C@@H](CO[C@@]16O[C@]23[C@H]5C6=O)C(=O)O4
|
C29H28N4O2
|
CC1=C(C(C2=CC=CC=C2)C2=C(C)N(C)N(C3=CC=CC=C3)C2=O)C(=O)N(C2=CC=CC=C2)N1C
|
C33H50O7
|
CCC1=C(C)C(=O)C(C)=C([C@H](C)C2O[C@@]3(OC([C@H](C)CC)=C(C)C(=O)[C@@H]3C)[C@@H](C)[C@@H](OC(=O)C(C)CC)[C@@H]2C)O1
|
C20H26O6
|
COC1=CC(OC)=C(C[C@@H](O)CC2=CC=C(OC)C(OC)=C2)C(OC)=C1
|
C58H112O6
|
CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
|
C22H33ClN2O2S2
|
CC1(C)O[C@](C)([C@@H]2CC[C@@](C)(N=C=S)[C@@H]3CC[C@](C)(O)[C@@H](N=C=S)[C@H]32)CC[C@H]1Cl
|
C16H22N6O4
|
NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(O)=N1
|
C15H28O
|
C=C[C@@](C)(O)CCC[C@@H](C)CCC=C(C)C
|
C21H20O9
|
C[C@@H]1OC(OC2=CC(O)=CC3=C2C(=O)C(C2=CC=C(O)C=C2)=CO3)[C@H](O)[C@H](O)[C@H]1O
|
C12H14O3
|
C[C@H]1CCC(=O)C2=CC(CO)=C(O)C=C21
|
C28H23N3O7
|
O=C1[C@@H]2[C@H](CC3=CC=C(O)C(O)=C3)N[C@]3(C(=O)NC4=CC=CC=C43)[C@@H]2C(=O)N1CC1=CC=C2OCOC2=C1
|
C18H32O3
|
CCCCC/C=C\C/C=C\[C@@H](O)CCCCCCC(=O)O
|
C13H16O4
|
CC(=O)C1=CC2=C(C=C1O)O[C@H](C(C)C)[C@@H]2O
|
C21H20O12
|
OC[C@H]1O[C@@H](OC2=CC3=C(O)C(O)=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
|
C15H24
|
C=C(C)[C@@H]1CC[C@]2(C)CCC=C(C)[C@@H]2C1
|
C20H23NO5
|
COC1=CC2=C(C(O)=C1OC)[C@]13C=CC(=O)C=C1[C@H](CC2)[N@+](C)([O-])CC3
|
C3H3Br3O
|
CC(=O)C(Br)(Br)Br
|
C24H34N6O2
|
CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1=NC2=CC=CC=C2N1C
|
C19H26ClN3O4
|
O=C(O)C[C@@H]1CCN(C(=O)C2=CC=NC(Cl)=C2)C[C@@H]1CCN1CCOCC1
|
C23H24O12
|
COC1=CC2=C(C(O)=C1OC)C(=O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)=C(C1=CC=C(O)C=C1)O2
|
C19H16O7
|
C[C@@]1(O)CCC2=C(O)C3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2[C@H]1O
|
C39H64O17
|
CC(C)(O)CC[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
|
C23H24O6
|
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C=C2OC3=CC(O)=CC(O)=C3C(O)=C21
|
C15H26O3
|
CC(C)C1=CC[C@@]2(C)[C@H](O)C[C@H](O)[C@](C)(O)[C@@H]2C1
|
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