MonarchInit/C3PO huggingface dataset:
Compound: Azaspiracid-4
SMILES: OC(CC(/C=C/[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](CC5)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])O)=O
Compound: Azaspiracid-5
SMILES: OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H]([C@H](C5)O)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])=O
Compound: Lobatoside J
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@H](O[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)CO)[C@H]7O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)C(O)=O
Compound: Azaspiracid-6
SMILES: OC(CC/C=C/[C@@]1(C=C(C[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](CC5)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)C)[H])=O
Compound: Azaspiracid-7
SMILES: OC(CC(/C=C/[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](C[C@H]5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])O)=O
Compound: Azaspiracid-8
SMILES: OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H]([C@H]([C@H]5C)O)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])=O
Compound: Azaspiracid-9
SMILES: OC(CC(/C=C/[C@@]1(C=C(C[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](CC5)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)C)[H])O)=O
Compound: Azaspiracid-10
SMILES: OC(CC/C=C/[C@@]1(C=C(C[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H]([C@H](C5)O)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)C)[H])=O
Compound: Azaspiracid-26
SMILES: OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H](C=5O[C@@]([C@H](CC5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)[H])[H])[H])C)[H])=O
Compound: Azaspiracid-33
SMILES: [C@]1(CC[C@](O1)([C@H]([C@@]2(O[C@@]([C@H](C[C@H]2C)C)(C(=C)C[C@@]34C[C@H](C[C@@H](O3)[C@@]5([C@](O4)(C[C@]6(O5)[C@H](C[C@H](CN6)C)C)[H])[H])C)[H])O)O)[H])([H])C/C=C/CC/C=C/CCC(O)=O
Compound: Azaspiracid-34
SMILES: OC(CC[C@@]1(C=CC[C@]2(O1)O[C@]3(CC2)[C@@H](C[C@@]4([C@](O3)(C[C@](O4)([C@H]([C@@]5(O[C@@]([C@H](C[C@H]5C)C)(C(=C)C[C@@]67C[C@H](C[C@@H](O6)[C@@]8([C@](O7)(C[C@]9(O8)[C@H](C[C@H](CN9)C)C)[H])[H])C)[H])O)O)[H])[H])[H])C)[H])=O
Compound: Luperoside I
SMILES: C[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@@H](C)O[C@H]([C@@H]2O[C@@H]3[C@@H](C([C@@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@@H]([C@@H](CO4)O)O)O)O)O)OC([C@]56CCC(C)(C)C[C@@]6(C7=CC[C@@]8([H])[C@@]9(C)CC[C@@H]([C@@](C)(C=O)[C@@]9(CC[C@@]8(C)[C@]7(C)CC5)[H])O[C@H]%10[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O%10)O)O[C@@H]%11[C@H]([C@H]([C@@H](CO%11)O)O)O)O[C@H]%12[C@H]([C@@H]([C@H]([C@H](CO)O%12)O)O)O)[H])=O)O)O)O)O
Compound: Goyasaponin I
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H]6O[C@@H]8O[C@H](C(OC9OC[C@@H](O)[C@H](O)[C@H]9O)[C@@H](O)[C@H]8O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)C(O)=O
Compound: 13-desmethylspirolide C
SMILES: C1(C(=CC(O1)C2=C(C3[C@]4(CC2)C(=NC[C@@H]([C@H](C4)C)C)CCCC(C[C@H]5O[C@]6([C@@](CC5)(O)C)CC[C@@]7(O6)O[C@@H](CC7)C[C@@H](C(=C3)C)O)=C)C)C)=O
Compound: maitotoxin-3
SMILES: [H][C@@]12C[C@]3([H])O[C@@](C)(CC(=C)C[C@@]3(C)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])CC[C@@]4([H])O[C@@]5([H])C=C[C@@]6([H])O[C@@]7([H])[C@H](OS(O)(=O)=O)[C@H](O)[C@@](O)(C[C@@H](O)CO)O[C@]7([H])C[C@]6([H])O[C@]5([H])C[C@]4(C)O[C@]3([H])CC[C@H](C)[C@]1([H])O2)[C@@H](O)CC(=O)CC\C=C(/C)C=C
Compound: Gambierone
SMILES: [H][C@@]12C[C@]3([H])O[C@@](C)(CC(=C)C[C@@]3(C)O[C@@]1([H])C[C@@]1([H])O[C@@]3([H])CC[C@@]4([H])O[C@@]5([H])C=C[C@@]6([H])O[C@@]7([H])[C@H](OS(O)(=O)=O)[C@H](O)[C@@](O)(C[C@@H](O)CO)O[C@]7([H])C[C@]6([H])O[C@]5([H])C[C@]4(C)O[C@]3([H])CC[C@H](C)[C@]1([H])O2)[C@@H](O)CC(=O)CC\C=C\C=C
Compound: 2,3,14,20,25-pentahydroxy-6-oxocholest-7-en-22-yl hexopyranoside
SMILES: OC12[C@@]([C@](CC1)([C@@](O)([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)CCC(O)(C)C)C)[H])(CC[C@@]4([C@@]5([C@@](C[C@@H](O)[C@H](O)C5)(C(=O)C=C24)[H])C)[H])C
Compound: Silenoside A
SMILES: C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC([C@@]23CCC(C)(C)C[C@]3(C4=CCC5[C@@]6(C)CC[C@@H]([C@@](C)(C=O)C6CC[C@@]5(C)[C@]4(C)CC2)O[C@H]7[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O7)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@@H](CO)O8)O)O)O)[H])=O)O[C@H]9[C@@H]([C@@H]([C@H]([C@H](C)O9)O[C@H]%10[C@@H]([C@H]([C@@H](CO%10)O)O[C@H]%11[C@@H]([C@H]([C@@H](CO%11)O)O)O)O)O)O)O)O
Compound: Goyasaponin II
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@H]([C@H](O)[C@@H](O)[C@H]7O)C)[C@H]6O[C@@H]8O[C@H]([C@H](O[C@@H]9OC[C@@H](O)[C@H](O[C@@H]%10OC[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@@H](O)[C@H]8O)C)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C=O)[C@@H]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)C(O)=O
Compound: momordicoside A
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: momordicoside S
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Compound: 1-O-octadecyl-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: 1-O-(13-methyltetradecyl)-2-(13-methyltetradecanoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C)CCCCCCCCCCCC(C)C
Compound: 1-O-(13-methyl-1Z-tetradecenyl)-2-(13-methyltetradecanoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(\OC[C@H](COP([O-])(=O)OCC[NH3+])OC(=O)CCCCCCCCCCCC(C)C)=C\CCCCCCCCCCC(C)C
Compound: momordicoside T
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@@H]7O)[C@H]6O)CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO
Compound: momordicoside B
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)[C@@H](O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@@H]6O)[C@H]5O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO
Compound: momordicoside C
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC(O)C(O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Mogroside II-A2
SMILES: O[C@H]1[C@@]2(C([C@]3([C@@](C(CC3)[C@@H](CC[C@@H](O)C(O)(C)C)C)(C1)C)C)CC=C4C2CC[C@H](OC5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C4(C)C)C
Compound: Goyaglycoside H
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H]([C@H](O)[C@@H](O)C(=O)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: (+)-minovincinine
SMILES: C=1(C[C@@]2([C@]3(N(CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC
Compound: Mogroside II B
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O)C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C5(C)C)[H])[H])C
Compound: Mogroside II-E
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C5[C@]2(CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C5(C)C)[H])[H])C
Compound: Kuguaglycoside E
SMILES: O([C@@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C(C)C)C)[H])(CC[C@]2([C@]5(C(=C1)C([C@@H](O)CC5)(C)C)[H])CO)C)C)[H])[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: 11-dehydroxy-mogroside IIE
SMILES: O([C@@H]1C(C=2[C@]([C@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(O)(C)C)C)[H])(CC3)C)C)(CC2)[H])C)(CC1)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside]
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O
Compound: myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(/C=C/C2=CC=C(C(=C2)O)O)=O)O)O)O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@H]3O)O)C)OC=4C(C=5C(=CC(=CC5OC4C6=CC(=C(C(=C6)O)O)O)O)O)=O
Compound: (R)-3-hydroxyoctadecanoic acid
SMILES: O=C(C[C@@H](CCCCCCCCCCCCCCC)O)O
Compound: 12-hydroxynevirapine
SMILES: O=C1NC=2C(N(C3CC3)C=4N=CC=CC41)=NC=CC2CO
Compound: 13'-carboxy-alpha-tocopherol
SMILES: C[C@H](CCC[C@H](C)CCC[C@@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1)CCCC(C)C(O)=O
Compound: 13'-hydroxy-alpha-tocotrienol
SMILES: C/C(/CO)=C/CC/C(/C)=C/CC/C(/C)=C\CC[C@]1(C)CCC=2C(C)=C(O)C(C)=C(C)C2O1
Compound: 2,8-dihydroxyquinoline-beta-D-glucuronide
SMILES: C1=CC2=C(C(=C1)O)N=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
Compound: 3-hydroxymethylantipyrine
SMILES: O=C1N(N(C(=C1)CO)C)C2=CC=CC=C2
Compound: 4-hydroxypropofol
SMILES: OC1=C(C(C)C)C=C(C=C1C(C)C)O
Compound: 5,6-trans-25-hydroxyvitamin D3
SMILES: OC(CCC[C@H]([C@@H]1[C@@]2([C@@](CC1)(/C(/CCC2)=C\C=C\3/C[C@H](O)CCC3=C)[H])C)C)(C)C
Compound: 5,6-trans-vitamin D3
SMILES: C1[C@]2([C@](/C(=C/C=C/3\C[C@H](CCC3=C)O)/CC1)(CC[C@@]2([C@H](C)CCCC(C)C)[H])[H])C
Compound: 5a-cholesta-7,24-dien-3b-ol
SMILES: [C@@]12(C=3C([C@@]4([C@](C[C@@H](O)CC4)(CC3)[H])C)CC[C@@]1([C@@]([C@@](CCC=C(C)C)(C)[H])(CC2)[H])C)[H]
Compound: 5-hydroxy-6-methoxyindole glucuronide
SMILES: O1[C@@H](OC=2C=C3C(NC=C3)=CC2OC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: 5-O-desmethyldonepezil
SMILES: C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)O
Compound: 7-hydroxyticlopidine
SMILES: ClC=1C(CN2CC(C=3SC=CC3C2)O)=CC=CC1
Compound: bisnorcholic acid
SMILES: [C@]12(CC[C@H](C[C@]2(C[C@H]([C@]3([C@]4([C@]([C@H](C[C@]13[H])O)([C@](CC4)([C@@H](C(=O)O)C)[H])C)[H])[H])O)[H])O)C
Compound: cis,trans-5'-hydroxythalidomide
SMILES: O=C1NC(=O)C(CC1N2C(=O)C=3C(C2=O)=CC=CC3)O
Compound: cotinine glucuronide
SMILES: OC1C(OC(C(O)C1O)C([O-])=O)[N+]=2C=C(C3N(C)C(=O)CC3)C=CC2
Compound: hydroxyzileuton
SMILES: S1C(C(N(O)C(=O)N)C)=CC=2C1=CC(=CC2)O
Compound: inodxyl glucuronide
SMILES: O1[C@@H](OC=2C=3C(NC2)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(=O)O
Compound: O-desethyl candesartan
SMILES: C1(=CC=C(C=C1)CN2C3=C(C(=O)O)C=CC=C3NC2=O)C=4C=CC=CC4C5=NN=NN5
Compound: promazine sulfoxide
SMILES: S1(C=2C(N(CCCN(C)C)C=3C1=CC=CC3)=CC=CC2)=O
Compound: taurallocholic acid
SMILES: C(CNC(CC[C@H]([C@H]1CCC2C3[C@@H](C[C@]4(C[C@@H](CC[C@@]4(C3C[C@@H]([C@]12C)O)C)O)[H])O)C)=O)S(=O)(=O)O
Compound: tauroursocholic acid
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)O)[H])C
Compound: triiodothyronine glucuronide
SMILES: IC1=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=CC(OC3=C(I)C=C(C[C@H](N)C(O)=O)C=C3I)=C1
Compound: TG(15:0/18:1(9Z)/18:3(9Z,12Z,15Z))
SMILES: C([C@@](COC(=O)CCCCCCCCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)[H])OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O
Compound: TG(16:0/14:0/16:1(9Z))
SMILES: C([C@@](OC(=O)CCCCCCCCCCCCC)([H])COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCC
Compound: N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine
SMILES: O=C(N[C@H](C(=O)NCC(O)=O)CC)CCC(=O)C(O)=O
Compound: 2-benzoxazolinone
SMILES: O1C=2C(NC1=O)=CC=CC2
Compound: 5-aminovaleric acid betaine
SMILES: [O-]C(=O)CCCC[N+](C)(C)C
Compound: Alanine betaine
SMILES: [O-]C(=O)C([N+](C)(C)C)C
Compound: 2-acetylpyrazine
SMILES: O=C(C1=NC=CN=C1)C
Compound: norvaline betaine
SMILES: [O-]C(=O)C([N+](C)(C)C)CCC
Compound: methyl 3-aminopyrazine-2-carboxylate
SMILES: O=C(C1=NC=CN=C1N)OC
Compound: valine betaine
SMILES: [O-]C(=O)C([N+](C)(C)C)C(C)C
Compound: 2-methylpyrrolidine
SMILES: N1C(CCC1)C
Compound: 4-aminovaleric acid betaine
SMILES: [O-]C(=O)CCC([N+](C)(C)C)C
Compound: PA(0:0/18:0)
SMILES: C([C@@](CO)(OC(CCCCCCCCCCCCCCCCC)=O)[H])OP(O)(=O)O
Compound: PE(0:0/14:0)
SMILES: C([C@@](CO)(OC(CCCCCCCCCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/14:1(9Z))
SMILES: C([C@@](CO)(OC(CCCCCCC/C=C\CCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/16:1(9Z))
SMILES: C([C@@](CO)(OC(CCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-beta-D-glucoside
SMILES: OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O
Compound: PE(0:0/18:1(11Z))
SMILES: C([C@@](CO)(OC(CCCCCCCCC/C=C\CCCCCC)=O)[H])OP(=O)(O)OCCN
Compound: 6,7-dihydroxy-4-methylcoumarin
SMILES: OC1=CC2=C(C(=CC(O2)=O)C)C=C1O
Compound: PE(0:0/18:3(6Z,9Z,12Z))
SMILES: C([C@@](CO)(OC(CCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/18:3(9Z,12Z,15Z))
SMILES: C([C@@](CO)(OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/20:3(8Z,11Z,14Z))
SMILES: C([C@@](CO)(OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: C([C@@](CO)(OC(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/22:2(13Z,16Z))
SMILES: C([C@@](CO)(OC(CCCCCCCCCCC/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/22:4(7Z,10Z,13Z,16Z))
SMILES: C([C@@](CO)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])OP(=O)(O)OCCN
Compound: PE(0:0/22:5(7Z,10Z,13Z,16Z,19Z))
SMILES: C([C@@](CO)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)[H])OP(=O)(O)OCCN
Compound: PE(14:1(9Z)/0:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCC)(O)([H])COP(OCCN)(O)=O
Compound: myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside]
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O)O[C@H]2[C@@H](O[C@H]([C@@H]([C@H]2O)O)C)OC=3C(C=4C(=CC(=CC4OC3C5=CC(=C(C(=C5)O)O)O)O)O)=O
Compound: myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C(=C5)O)O)O)O)O
Compound: (3E)-pent-3-en-2-one
SMILES: O=C(/C=C/C)C
Compound: PE(16:1(9Z)/0:0)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(18:1(11Z)/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(O)[H])OP(=O)(O)OCCN
Compound: PE(18:3(6Z,9Z,12Z)/0:0)
SMILES: [C@](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(20:1(11Z)/0:0)
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(20:2(11Z,14Z)/0:0)
SMILES: [C@](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(20:3(8Z,11Z,14Z)/0:0)
SMILES: [C@](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(20:5(5Z,8Z,11Z,14Z,17Z)/0:0)
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(O)([H])COP(OCCN)(O)=O
Compound: PE(22:2(13Z,16Z)/0:0)
SMILES: [C@](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: [C@](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)([H])COP(OCCN)(O)=O
Compound: PE(22:5(7Z,10Z,13Z,16Z,19Z)/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])OP(=O)(O)OCCN
Compound: PE(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0)
SMILES: C([C@@](COC(CCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])OP(=O)(O)OCCN
Compound: MG(0:0/22:4(7Z,10Z,13Z,16Z)/0:0)
SMILES: C([C@@](CO)(OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)[H])O
Compound: (9Z)-16-hydroxyhexadec-9-enoic acid
SMILES: C(CC/C=C\CCCCCCO)CCCCC(O)=O
Compound: (9Z,11E,15Z)-13-hydroperoxyoctadecatrienoic acid
SMILES: C(\C=C/CCCCCCCC(=O)O)=C/C(C/C=C\CC)OO
Compound: 1-O-(4-hydroxybenzoyl)-beta-D-glucopyranose
SMILES: [C@H]1(O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)OC(=O)C=2C=CC(=CC2)O
Compound: (9Z,12Z)-17-hydroxyoctadeca-9,12-dienoic acid
SMILES: C(=C\C/C=C\CCCC(C)O)\CCCCCCCC(=O)O
Compound: MG(18:1(11Z)/0:0/0:0)
SMILES: C([C@@](COC(CCCCCCCCC/C=C\CCCCCC)=O)(O)[H])O
Compound: MG(22:5(7Z,10Z,13Z,16Z,19Z)/0:0/0:0)
SMILES: C([C@@](COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(O)[H])O
Compound: 3beta-hydroxy-4alpha-methyl-5alpha-cholesta-8,24-diene-4beta-carboxylic acid
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H]([C@@]4(C(=O)O)C)O)C)[H]
Compound: PC(20:4(5Z,8Z,11Z,14Z)/20:2(11Z,14Z))
SMILES: [C@](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(22:2(13Z,16Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z))
SMILES: [C@](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)(OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z))
SMILES: [C@](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)(OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)([H])COP(OCC[N+](C)(C)C)([O-])=O
Compound: N(2)-[(2E)-3-methylhex-2-enoyl]-L-glutamine
SMILES: CCC/C(=C/C(N[C@H](C(O)=O)CCC(N)=O)=O)/C
Compound: N-[4-(indol-3-yl)butanoyl]-L-cysteine
SMILES: C=1C=CC=C2NC=C(C12)CCCC(N[C@H](C(=O)O)CS)=O
Compound: N(2)-(3-hydroxy-3-methylhexanoyl)-L-glutamine
SMILES: CCCC(CC(N[C@H](C(O)=O)CCC(N)=O)=O)(C)O
Compound: alpha-N-acetylneuraminosyl-(2->3)-[beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acetylsphingosine
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(C)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O
Compound: (Z)-2,3-didehydroaspartic acid
SMILES: C(=C(/C(O)=O)\N)\C(O)=O
Compound: 1-hydroxymidazolam
SMILES: C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)C=4C=CC=CC4F
Compound: 4-hydroxymidazolam
SMILES: C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O)C=4C=CC=CC4F
Compound: 1',4-dihydroxymidazolam
SMILES: C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO)O)C=4C=CC=CC4F
Compound: 19-O-acetylhoerhammericine
SMILES: C=1(C[C@]2([C@@]3(N(C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)OC(=O)C)C(=O)OC
Compound: 1-hydroxymidazolam beta-D-glucuronide
SMILES: C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F
Compound: 4-hydroxymidazolam beta-D-glucuronide
SMILES: C1(=NC(C=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(O)=O)O)O)O)C=5C=CC=CC5F
Compound: (S)-codamine
SMILES: N1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C
Compound: N-[(2S,3R,4E)-1-{[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosyl-(2->3)-[beta-D-galactosyl-(1->3)-beta-D-galactosaminyl-(1->4)]-beta-D-galactosyl-(1->4)-D-glucosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]octadecanamide
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)CO)O
Compound: beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc-(1<->1')-Cer(18:0/18:0)
SMILES: O([C@@H]1[C@H](O[C@@H](OC[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]([C@H]1O)O)CO)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(C)=O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@@H]([C@@H](CO)O)O)[H])NC(C)=O)O)C(=O)O)O
Compound: erythromycin-[N-methyl-(14)C]
SMILES: [C@H]1(O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N([14CH3])C)O)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]([C@H](OC([C@@H]([C@H]([C@@H]1C)O[C@H]3C[C@]([C@H]([C@@H](O3)C)O)(OC)C)C)=O)CC)(C)O)O
Compound: 3beta-hydroxy-5alpha-ergosta-7,24(28)-diene-4alpha-carboxylic acid
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC[C@]2([C@@H]([C@H](C1)O)C(=O)O)[H])(CC[C@@]4([C@@H](CCC(C(C)C)=C)C)[H])[H])C)[H])C
Compound: 4-O-beta-D-glucosyl-trans-sinapic acid
SMILES: C=1(C=C(C=C(C1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)OC)/C=C/C(=O)O)OC
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-D-glucose(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H](C(O[C@@H]6CO)O)O)O
Compound: 6-sulfo-beta-D-quinovose
SMILES: [C@H]1(O)[C@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O
Compound: 2-penten-1-ol
SMILES: OCC(=C(CC)[H])[H]
Compound: 6-sulfo-alpha-D-quinovose
SMILES: [C@H]1(O)[C@@H](O)O[C@H](CS(O)(=O)=O)[C@H]([C@@H]1O)O
Compound: (Z)-2-penten-1-ol
SMILES: OC/C=C\CC
Compound: crenolanib
SMILES: C1=C2C=CC(=NC2=C(C=C1)N3CCC(CC3)N)N4C=5C=CC(=CC5N=C4)OCC6(COC6)C
Compound: sulfachlorpyrazine
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC=2N=CC(=NC2)Cl
Compound: binimetinib
SMILES: BrC=1C=C(F)C(NC=2C(F)=C3N=CN(C3=CC2C(=O)NOCCO)C)=CC1
Compound: gilteritinib
SMILES: CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5
Compound: pexidartinib
SMILES: C1=C(C=C2C(=N1)NC=C2CC3=CN=C(C=C3)NCC4=CC=C(N=C4)C(F)(F)F)Cl
Compound: enasidenib
SMILES: C1(=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F
Compound: N(6)-lactoyl-L-lysine
SMILES: C(C(NCCCC[C@@H](C(O)=O)N)=O)(C)O
Compound: N(6)-(2-hydroxyisobutanoyl)-L-lysine
SMILES: C(O)([C@@H](N)CCCCNC(C(O)(C)C)=O)=O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-[alpha-L-Fuc-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O
Compound: N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc(1-)
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)O
Compound: bentranil
SMILES: C12=CC=CC=C1N=C(OC2=O)C=3C=CC=CC3
Compound: (R)-diclofop
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(O)=O)C
Compound: (S)-diclofop
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(O)=O)C
Compound: sulfabromomethazine
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC=2N=C(C(=C(N2)C)Br)C
Compound: 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(O)=O)C
Compound: sulfaethoxypyridazine
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC=2N=NC(=CC2)OCC
Compound: 4-{[(4-aminophenyl)sulfonyl]amino}butanoic acid
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NCCCC(=O)O
Compound: 4-{[(4-aminophenyl)sulfonyl]amino}hexanoic acid
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NCCCCCC(O)=O
Compound: methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)OC(C(OC)=O)C
Compound: (R)-diclofop-methyl
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@@H](C(OC)=O)C
Compound: (S)-diclofop-methyl
SMILES: C=1(C(=CC(=CC1)Cl)Cl)OC2=CC=C(C=C2)O[C@H](C(OC)=O)C
Compound: 4-(4-{[(4-aminophenyl)sulfonyl]amino}phenyl)butanoic acid
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC=2C=CC(=CC2)CCCC(=O)O
Compound: N-acetyl-9-O-acetyl-2-O-methyl-alpha-neuraminic acid
SMILES: C(O)([C@@]1(OC)C[C@H](O)[C@@H](NC(=O)C)[C@@H](O1)[C@H](O)[C@H](O)COC(=O)C)=O
Compound: rigosertib
SMILES: C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC(O)=O)OC)(=O)=O)OC)OC
Compound: (2-{[(4-aminophenyl)sulfonyl]amino}-1,3-thiazol-5-yl)acetic acid
SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC=2SC(=CN2)CC(=O)O
Compound: 6-O-phosphonato-D-galactono-1,5-lactone(2-)
SMILES: [C@H]1(O)C(=O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O
Compound: 2-deoxy-6-O-phosphonato-D-glucono-1,5-lactone(2-)
SMILES: [C@@H]1([C@@H]([C@H](OC(C1)=O)COP([O-])(=O)[O-])O)O
Compound: rigosertib sodium
SMILES: C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC.[Na+]
Compound: rigosertib(1-)
SMILES: C1(=CC(=C(C(=C1)OC)/C=C/S(CC2=CC=C(C(=C2)NCC([O-])=O)OC)(=O)=O)OC)OC
Compound: 2-amino-2-deoxy-6-O-phosphonato-D-glucono-1,5-lactone(2-)
SMILES: [C@@H]1(O)[C@@H](N)C(O[C@H](COP(=O)([O-])[O-])[C@H]1O)=O
Compound: 6-O-sulfonato-D-glucono-1,5-lactone(1-)
SMILES: [C@H]1(COS(=O)(=O)[O-])OC(=O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: 1-O-(4-O-benzyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: D-glucopyranose 6-sulfate(1-)
SMILES: [C@H]1(O)C(O)O[C@H](COS(=O)(=O)[O-])[C@H]([C@@H]1O)O
Compound: glasdegib
SMILES: N([C@H]1C[C@@H](N(CC1)C)C=2NC=3C(N2)=CC=CC3)C(=O)NC=4C=CC(=CC4)C#N
Compound: sapacitabine
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)NC(CCCCCCCCCCCCCCC)=O)=O)C#N)O)CO
Compound: ivosidenib
SMILES: C=1(C=NC=C(C1)F)N([C@H](C(NC2CC(C2)(F)F)=O)C3=C(C=CC=C3)Cl)C([C@@]4(CCC(N4C5=NC=CC(=C5)C#N)=O)[H])=O
Compound: indisulam
SMILES: C=1C=CC(=C2NC=C(C12)Cl)NS(C3=CC=C(C=C3)S(N)(=O)=O)(=O)=O
Compound: 1-O-[4-O-(3,4-dichlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(4-methylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: CNDAC
SMILES: O1[C@@H]([C@H]([C@@H]([C@@H]1N2C(N=C(C=C2)N)=O)C#N)O)CO
Compound: D-glucopyranose 6-sulfate
SMILES: [C@H]1(O)C(O)O[C@H](COS(=O)(=O)O)[C@H]([C@@H]1O)O
Compound: 1,2-dioleoyl-sn-glycero-3-diphosphate(3-)
SMILES: [C@](COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)([H])COP(OP([O-])(=O)[O-])(=O)[O-]
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O[C@H]5[C@H]([C@H](O)[C@@H]([C@H](C)O5)O)O)NC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@@H]7O)CO)O[C@H]8[C@@H]([C@H](C(O[C@@H]8CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]9[C@H]([C@H](O)[C@@H]([C@H](C)O9)O)O
Compound: (1R,3aS,5bS,9R,11aR,13aS)-9-hydroxy-5b,8,8,11a-tetramethyl-1-(prop-1-en-2-yl)icosahydro-3aH-cyclopenta[a]chrysene-3a-carboxylic acid
SMILES: O[C@H]1C(C2[C@@](C3[C@](C4[C@@](C5[C@@](CC4)(CC[C@H]5C(C)=C)C(O)=O)(CC3)[H])(CC2)C)(CC1)C)(C)C
Compound: 1-O-{4-O-[4-(trifluoromethyl)benzyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine hydrochloride (1:1)
SMILES: Cl.FC(F)(F)C1=CC=C(OC(C2=CC=CC=C2)CCNC)C=C1
Compound: 1-O-[4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc
SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@@]([C@@H]([C@H](C4)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C(O)=O)O)O)NC(=O)C)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@@H]6O)CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)NC(=O)C)O)O)NC(=O)C)O[C@H]8[C@H]([C@H](O)[C@@H]([C@H](C)O8)O)O
Compound: 1-O-[4-O-(cyclopropylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C3CC3)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-(4-O-allyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(4-chlorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 2'-deoxy-5-(hydroxymethyl)cytidine 5'-diphosphate(3-)
SMILES: C1[C@](N2C(N=C(C(=C2)CO)N)=O)(O[C@](COP(OP(=O)([O-])[O-])(=O)[O-])([C@H]1O)[H])[H]
Compound: N-oleoylethanolamine phosphate(2-)
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(NCCOP([O-])(=O)[O-])=O
Compound: ddTTP(4-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP(OP([O-])(=O)[O-])(=O)[O-])(=O)[O-])CC1
Compound: ddTDP(3-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP(OP([O-])(=O)[O-])(=O)[O-])CC1
Compound: ddTMP(2-)
SMILES: [C@@H]1(N2C(NC(=O)C(=C2)C)=O)O[C@H](COP([O-])(=O)[O-])CC1
Compound: (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside
SMILES: OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O
Compound: halauxifen
SMILES: N1=C(C=C(C(=C1C(=O)O)Cl)N)C2=CC=C(C(=C2F)OC)Cl
Compound: beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine(1+)
SMILES: O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)[NH3+])[C@@H]2[C@H](OC(O)[C@@H]([C@H]2O)NC(=O)C)CO
Compound: 6-deoxy-alpha-L-Talp2,4Ac23Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)OC(=O)C)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C
Compound: metamifop
SMILES: C=1C(N(C)C(=O)[C@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
Compound: 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide
SMILES: C=1C(N(C)C(=O)C(OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
Compound: (S)-metamifop
SMILES: C=1C(N(C)C(=O)[C@@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F
Compound: 6-deoxy-alpha-L-Talp2Ac3Me-(1->3)-beta-D-Glcp-(1->3)-6-deoxy-alpha-L-Talp2Ac-(1->3)-beta-D-GlcpO[CH2]5NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C
Compound: 1-O-[4-O-(3-phenylpropyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(4-phenylbutyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(5-phenylpentyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(6-phenylhexyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCCCCC=2C=CC=CC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-{4-O-[3-(4-methylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: donepezil (1+)
SMILES: C1(=C(C=C2C(=C1)CC(C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC
Compound: donepezil
SMILES: C1(=C(C=C2C(=C1)CC(C2=O)(CC3CCN(CC3)CC4=CC=CC=C4)[H])OC)OC
Compound: thiencarbazone-methyl
SMILES: S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)OC)C)(=O)=O
Compound: thiencarbazone
SMILES: S(NC(=O)N1C(N(C(=N1)OC)C)=O)(C2=C(SC=C2C(=O)O)C)(=O)=O
Compound: (R)-donepezil(1+)
SMILES: C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC
Compound: (R)-donepezil hydrochloride
SMILES: C1(=C(C=C2C(=C1)C[C@](C2=O)(CC3CC[NH+](CC3)CC4=CC=CC=C4)[H])OC)OC.[Cl-]
Compound: 1-O-{4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: (R)-tolpyralate
SMILES: C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
Compound: (S)-tolpyralate
SMILES: C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O[C@@H](OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
Compound: 1-({1-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl]-1H-pyrazol-5-yl}oxy)ethyl methyl carbonate
SMILES: C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2OC(OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O
Compound: 1-O-{4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)OC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-{4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: MT-2153
SMILES: C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2O)CC)C)OCCOC)S(C)(=O)=O
Compound: 1-O-{4-O-[3-(4-fluorophenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-methyl-3-propyl-7H-xanthine
SMILES: CN1C(=O)C2=C(N=CN2)N(C1=O)CCC
Compound: 1-O-(4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(F)(F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILES: C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C
Compound: 1-O-{4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl}-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(4-fluorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(3,4-difluorobenzyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=C(C2)F)F)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(cyclobutylmethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC2CCC2)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: 1-O-[4-O-(2-adamantylethyl)-alpha-D-galactosyl]-N-hexacosanoylphytosphingosine
SMILES: C12(CCO[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)O)O)C[C@@H]4CC(C1)C[C@H](C4)C2
Compound: 1-O-(4-O-propyl-alpha-D-galactosyl)-N-hexacosanoylphytosphingosine
SMILES: O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: (R)-Fasnall
SMILES: C=12C(=C(N=CN1)N[C@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C
Compound: (S)-Fasnall
SMILES: C=12C(=C(N=CN1)N[C@@H]3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C
Compound: pevonedistat
SMILES: C1=CC2=C(C=C1)[C@H](CC2)NC3=C4C(=NC=N3)N(C=C4)[C@@H]5C[C@H]([C@H](C5)O)COS(N)(=O)=O
Compound: motixafortide
SMILES: [H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1
Compound: AMG-925
SMILES: C=12N=C(N=CC1C3=C(N2[C@@H]4CC[C@H](CC4)C)C=NC=C3)NC=5C=CC6=C(N5)CCN(C6)C(CO)=O
Compound: adenosine 3'-diphosphate,5'-triphosphate(6-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)O)(=O)[O-]
Compound: adenosine 3'-diphosphate,5'-phosphate(5-)
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@H]([C@H]3O)OP(OP([O-])(=O)[O-])(=O)[O-]
Compound: viteagnusin D
SMILES: [C@@]1(CCC(C=C)(O)C)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Compound: S-nitrosoglutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: S-nitroso-coenzyme A(4-)
SMILES: CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O
Compound: sulfinamide glutathione(1-)
SMILES: [NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)N)C(=O)NCC(=O)[O-])C(=O)[O-]
Compound: sulfinamide-coenzyme A(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCS(N)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: labd-13(16),14-diene-9-ol
SMILES: [C@]1([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)(CCC(C=C)=C)O
Compound: peregrinol
SMILES: [C@@]1(CC/C(/C)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Compound: ethametsulfuron
SMILES: C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)O)(=O)=O)=O)OCC)NC
Compound: labd-13Z-ene-9,15,16-triol
SMILES: [C@@]1(CC/C(/CO)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O
Compound: ethametsulfuron-methyl
SMILES: C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)OC)(=O)=O)=O)OCC)NC
Compound: picloram-methyl
SMILES: C1(=C(C(C(=O)OC)=NC(=C1Cl)Cl)Cl)N
Compound: 2,4-D choline
SMILES: C=1(Cl)C=C(C(OCC(=O)[O-])=CC1)Cl.[N+](CCO)(C)(C)C
Compound: 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane
SMILES: C1C2(C(CC(C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C
Compound: exo-(+)-cinmethylin
SMILES: C1[C@]2([C@@H](C[C@@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C
Compound: exo-(-)-cinmethylin
SMILES: C1[C@@]2([C@H](C[C@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C
Compound: syn-isopimara-7,15-diene
SMILES: [C@]12(CC[C@@](CC1=CC[C@@]3([C@]2(C)CCCC3(C)C)[H])(C=C)C)[H]
Compound: dibunate
SMILES: C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O
Compound: cilazapril monohydrate
SMILES: C1CC[C@@H](C(N2N1CCC[C@H]2C(=O)O)=O)N[C@H](C(OCC)=O)CCC3=CC=CC=C3.O
Compound: tetryzoline(1+)
SMILES: C=1C=CC2=C(C1)CCCC2C3=[NH+]CCN3
Compound: tetrahydrozoline nitrate
SMILES: O=[N+](O)[O-].C=1C=CC2=C(C1)CCCC2C3=NCCN3
Compound: 2'-MANT-GTP
SMILES: C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](O)[C@H]3OC(C=4C=CC=CC4NC)=O)N)=O
Compound: 3'-MANT-GTP
SMILES: C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](OC(=O)C=4C(=CC=CC4)NC)[C@H]3O)N)=O
Compound: alpha-D-GalpNAc-(1->3)-alpha-D-GalpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO
Compound: beta-D-GalpNAc-(1->3)-alpha-D-Galp-(1->4)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H]3O)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(1->4)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@@H]3[C@@H](O)[C@@H](O[C@@H]([C@@H]3O)CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)O[C@@H]([C@@H]1O)CO)[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@@H](CO)O)C(O)=O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO
Compound: alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-beta-D-Galp-(1->4)-beta-D-Galp
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]4O[C@@H]([C@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]4O)CO
Compound: alpha-D-Glcp-(1->4)-alpha-D-Galp
SMILES: O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: 6-deoxy-alpha-L-talopyranose
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)C
Compound: beta-D-GlcpA-(1->3)-beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-beta-D-Xylp
SMILES: O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](OC2)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@H]3O)CO
Compound: beta-D-Glcp-(1->2)-beta-D-Glcp-(1->6)-beta-D-Glcp
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-Manp-(1->3)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]2O)CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO
Compound: beta-D-Glcp-(1->6)-beta-D-Glcp-(1->3)-beta-D-Glcp
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: beta-D-Galf-(1->5)-beta-D-Galf
SMILES: O1[C@@H](O[C@@H]([C@@]2(O[C@@H](O)[C@H](O)[C@H]2O)[H])CO)[C@H](O)[C@@H](O)[C@@]1([C@H](O)CO)[H]
Compound: beta-D-GlcpA-(1->3)-beta-D-GalpNAc6S
SMILES: S(OC[C@H]1O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H]1O)(O)(=O)=O
Compound: alpha-D-Galp-(1->3)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: alpha-D-arabinofuranose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO
Compound: beta-D-GlcpA-(1->3)-beta-D-GalpNAc4S
SMILES: S(O[C@@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O
Compound: alpha-L-IdopA-(1->3)-beta-D-GalpNAc4S
SMILES: S(O[C@@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O)(O)(=O)=O
Compound: beta-D-Galp-(1->3)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: alpha-D-Galp-(1->4)-alpha-D-Galp-(1->4)-beta-D-Galp
SMILES: O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@H]1O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)CO
Compound: beta-D-Galp-(1->3)-beta-D-Galp-(1->4)-[alpha-NeuGc-(2->3)]-beta-D-Galp(1->4)-beta-D-Glcp
SMILES: O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O)[C@@H]1O)CO)[C@]5(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C5)[C@H](O)[C@@H](CO)O)C(O)=O
Compound: alpha-D-Manp-(1->3)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@@H](NC(=O)C)[C@H](O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO
Compound: alpha-D-Glcp-(1->3)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->3)-[alpha-D-Manp-(1->2)-alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->6)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-alpha-D-GlcpNAc
SMILES: O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3CO)O)O[C@@H]([C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)[C@@H]4O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@H]%11O[C@@H]([C@@H](O)[C@H](O[C@H]%12O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO)[C@@H]%11O)CO)CO)CO
Compound: beta-D-Glcp-(1->2)-beta-D-Xylp
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2[C@@H](O)[C@H](O)CO[C@H]2O
Compound: normethylfondaparinux
SMILES: N(S(O)(=O)=O)[C@@H]1[C@@H](OS(O)(=O)=O)[C@H](O[C@@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NS(O)(=O)=O)COS(O)(=O)=O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O[C@H]4[C@H](O)[C@@H](OS(O)(=O)=O)[C@@H](O[C@H]4C(=O)O)O[C@H]5[C@H](O)[C@@H](NS(O)(=O)=O)[C@H](O[C@@H]5COS(O)(=O)=O)O)COS(O)(=O)=O
Compound: 3-aminopropane-1,2-diol
SMILES: NC[C@H](O)CO
Compound: 6-O-alpha-L-arabinofuranosyl-beta-D-glucopyranose
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@H]([C@H](O)[C@H]2O)CO
Compound: beta-D-Galp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp
SMILES: O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-beta-D-Glcp
SMILES: O([C@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Compound: beta-D-Galp-(1->3)-beta-D-Glcp
SMILES: O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: beta-D-Galp-(1->3)-alpha-D-GalpNAc-(1->3)-alpha-D-GalpNAc
SMILES: O([C@H]1O[C@@H]([C@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@@H]3[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]3O)CO)O
Compound: methyl beta-D-glucopyranuronate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(OC)=O
Compound: beta-D-glucofuranose
SMILES: O1[C@@]([C@H](O)[C@@H](O)[C@@H]1O)([C@H](O)CO)[H]