MonarchInit/C3PO huggingface dataset:
Compound: Pannarol
SMILES: O1C2=C(C(=CC(=C2)O)C)C3=C1C=C(C)C=C3O
Compound: Parietinic acid
SMILES: O=C1C2=C(O)C=C(OC)C=C2C(=O)C=3C1=C(O)C=C(C(=O)O)C3
Compound: Pertusaric acid
SMILES: O=C1OC(CCCCCCCCCCCCCC(=O)C)C(C1=C)C(=O)O
Compound: Placodiolic acid
SMILES: O=C1C(=C(O)CC2(C1(C3=C(O)C(=C(O)C(=C3O2)C)C(=O)C)C)OC)C(=O)C
Compound: Planaic acid
SMILES: O=C(OC1=CC(OC)=C(C(=O)O)C(=C1)CCCCC)C2=C(OC)C=C(OC)C=C2CCCCC
Compound: Pseudoplacodiolic acid
SMILES: O=C1C(=C(O)CC2(C1(C3=C(O)C(=C(O)C(=C3O2)C(=O)C)C)C)OC)C(=O)C
Compound: Rhizonic acid
SMILES: O=C(O)C1=C(O)C(=C(OC)C=C1C)C
Compound: Roccanin
SMILES: O=C1N[C@@H](C2=CC=CC=C2)CC(=O)N3[C@@H](C(=O)N[C@H](CC(N4[C@H]1CCC4)=O)C5=CC=CC=C5)CCC3
Compound: Roccellaric acid
SMILES: O=C1O[C@H](CCCCCCCCCCCCC)[C@H]([C@@H]1C)C(=O)O
Compound: Roccellin
SMILES: O=C1C2=C(O)C(=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3OC(=O)C)O)COC(=O)C)C=C2OC(=C1)C)C
Compound: Sordidone
SMILES: ClC1=C2OC(=CC(C2=C(O)C(=C1O)C)=O)C
Compound: Scensidin
SMILES: ClC1=C(OC)C=C2OC(=O)C3=C(OC2=C1C)C=C(OC)C(=C3C)Cl
Compound: Schizopeltic acid
SMILES: O=C(OC)C1=C(OC)C=C2OC=3C(C2=C1C)=C(OC)C=C(C)C3C(=O)O
Compound: Scrobiculin
SMILES: O=C(OC1=C(O)C(=C(CCC)C=C1O)C(=O)OC)C2=C(O)C=C(OC)C=C2CCC
Compound: Sekikaic acid
SMILES: O=C(OC1=C(O)C(=C(CCC)C=C1OC)C(=O)O)C2=C(O)C=C(OC)C=C2CCC
Compound: Simonyellin
SMILES: O=C1OC=C2C(OC)=C(O)C(C=3C2=C1C(O)=CC3C)=O
Compound: Solorinin
SMILES: O=C([O-])[C@@H]([N+](C)(C)C)CCC1=CC(OC)=C(O)C(=C1)OC
Compound: Stenosporic acid
SMILES: O=C(OC1=CC(O)=C(C(=O)O)C(=C1)CCCCC)C2=C(O)C=C(OC)C=C2CCC
Compound: Strepsilin
SMILES: O=C1OCC=2C1=C(O)C=C3OC=4C(C23)=C(C=C(O)C4)C
Compound: Succinprotocetraric acid
SMILES: O=C1OC2=C(C(=C(C(=O)O)C(=C2COC(=O)CCC(=O)O)O)C)OC3=C1C(=CC(=C3C=O)O)C
Compound: Thiophaninic acid
SMILES: ClC1=C2OC3=C(C(=CC(=C3)OC)C)C(C2=C(O)C(=C1O)Cl)=O
Compound: Thuringione
SMILES: ClC1=C2OC3=C(Cl)C(O)=CC(=C3C(C2=C(O)C(=C1OC)Cl)=O)C
Compound: Umbilicaric acid
SMILES: O=C(OC1=CC(O)=C(C(=O)OC2=CC(O)=C(C(=O)O)C(=C2)C)C(=C1)C)C3=C(OC)C=C(O)C=C3C
Compound: 2-methyloctadecanoic acid
SMILES: OC(C(CCCCCCCCCCCCCCCC)C)=O
Compound: skyrin
SMILES: CC1=CC2=C(C(=C1)O)C(C3=C(C=C(C(C=4C(=CC(=C5C4C(C=6C=C(C)C=C(C6C5=O)O)=O)O)O)=C3C2=O)O)O)=O
Compound: alpha-C-GalCer
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)CC[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O
Compound: alpha-C(F)-GalCer
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCCC)=O)F
Compound: isotenuazonic acid
SMILES: N1C(C(=C(C1CC(C)C)O)C(C)=O)=O
Compound: altenuene
SMILES: C1=2C=C(C=C(C2C(O[C@@]3(C[C@H]([C@@H](C=C13)O)O)C)=O)O)OC
Compound: Euxyl K 400
SMILES: C(C(CCC#N)(Br)C#N)Br.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1.C(C)(O)OC1=CC=CC=C1
Compound: 1,3-diphenylguanidine
SMILES: C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2
Compound: 2-(ethoxyimino)-2-ketoglutaric acid
SMILES: OC(=O)CC\C(=N\OCC)\C(O)=O
Compound: L-Proline, N-propargyloxycarbonyl-, propargyl ester
SMILES: O(C(=O)[C@H]1N(CCC1)C(OCC#C)=O)CC#C
Compound: zinc dibutyldithiocarbamate
SMILES: C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2]
Compound: 1,2,3-Thiadiazole, 5-methyl-
SMILES: S1N=NC=C1C
Compound: 13-Docosenoic acid, methyl ester
SMILES: O(C(=O)CCCCCCCCCCC/C=C/CCCCCCCC)C
Compound: 18-Methyl-nonadecane-1,2-diol, isopropylidene derivative
SMILES: O1C(CCCCCCCCCCCCCCCC(C)C)COC1(C)C
Compound: 1-Hexene, 6-phenyl-4-(1-phenylethoxy)-
SMILES: O(C(CCC1=CC=CC=C1)CC=C)C(C2=CC=CC=C2)C
Compound: 1-O-Tetradecylglycerol
SMILES: O(CCCCCCCCCCCCCC)CC(O)CO
Compound: 2-Oxo-6-phenyl-4-(4-hydroxyphenyl)-1,2-dihydropyrimidine
SMILES: OC1=CC=C(C=2NC(=O)N=C(C2)C3=CC=CC=C3)C=C1
Compound: 3-methylglutaconic acid
SMILES: OC(=O)CC(C)=C(C(O)=O)[H]
Compound: 1-bromo-2-propanol
SMILES: BrCC(C)O
Compound: 3-alpha-Mannobiose
SMILES: O(C1C(O)C(OC(O)C1O)CO)C2OC(C(O)C(O)C2O)CO
Compound: 3-Bromo-1-propanol
SMILES: BrCCCO
Compound: 3-Isopropoxy-1,1,1,7,7,7-hexamethyl-3,5,5-tris(trimethylsiloxy)tetrasiloxane
SMILES: [Si](O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)OC(C)C)(O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C
Compound: 4-[(2-Hydroxy-benzylidene)-amino]-benzoic acid
SMILES: OC=1C(=CC=CC1)\C=N\C2=CC=C(C=C2)C(O)=O
Compound: 4-Bromo-1-butanol
SMILES: BrCCCCO
Compound: 5,7-Dihydroxy-3-[2,3-dihydro-4-hydroxy-2-(2-hydroxyisopropyl)benzofuran-7-yl]chromone
SMILES: O1C(C(O)(C)C)CC=2C1=C(C=CC2O)C=3C(=O)C=4C(OC3)=CC(O)=CC4O
Compound: Ethanol, 2-(methylamino)-, N-trifluoroacetyl-
SMILES: FC(F)(F)C(=O)N(CCO)C
Compound: 2,3-dihydroxypropyl heptadecanoate
SMILES: O(C(=O)CCCCCCCCCCCCCCCC)CC(O)CO
Compound: Heptafluorobutanamide, N-(2-fluorophenyl)-
SMILES: FC(F)(C(F)(F)C(F)(F)F)C(=O)NC=1C(F)=CC=CC1
Compound: l-Norvaline, N-(2-methoxyethoxycarbonyl)-, undecyl ester
SMILES: O(CCCCCCCCCCC)C(=O)C(NC(OCCOC)=O)CCC
Compound: Methyltris(trimethylsiloxy)silane
SMILES: [Si](O[Si](C)(C)C)(O[Si](C)(C)C)(O[Si](C)(C)C)C
Compound: Phenol, 2,4-bis(1,1-dimethylethyl)-, phosphite (3:1)
SMILES: P(OC1=C(C(C)(C)C)C=C(C(C)(C)C)C=C1)(OC2=C(C(C)(C)C)C=C(C(C)(C)C)C=C2)OC3=C(C(C)(C)C)C=C(C(C)(C)C)C=C3
Compound: Phthalic acid, di(3-methylphenyl) ester
SMILES: O(C=1C=C(C=CC1)C)C(=O)C=2C(=CC=CC2)C(OC=3C=C(C=CC3)C)=O
Compound: tris(trimethylsilyl) phosphate
SMILES: C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C
Compound: Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-methylpent-3-yl ester
SMILES: FC(F)(C(F)(F)COC(=O)CCC(OC(C(C)C)CC)=O)C(F)(F)C(F)F
Compound: Trimethylsilylpropargyl alcohol
SMILES: [Si](C(O)C#C)(C)(C)C
Compound: alpha-galactosylphytosphingosine
SMILES: [C@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)N
Compound: dibutyldithiocarbamic acid
SMILES: C(=S)(S)N(CCCC)CCCC
Compound: methyl cis-10-pentadecenoate
SMILES: C(OC)(=O)CCCCCCCC/C=C\CCCC
Compound: zinc diethyldithiocarbamate
SMILES: C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2]
Compound: diethyldithiocarbamic acid
SMILES: C(=S)(S)N(CC)CC
Compound: methyl gamma-linolenate
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C
Compound: cis-11,14-eicosadienoic acid methyl ester
SMILES: C(CCCCC/C=C\C/C=C\CCCCC)CCCC(OC)=O
Compound: methyl henicosanoate
SMILES: C(CCCCCCCCCCCCC(=O)OC)CCCCCCC
Compound: carba mix
SMILES: C(=S)([S-])N(CCCC)CCCC.C(=S)([S-])N(CCCC)CCCC.[Zn+2].C(=S)([S-])N(CC)CC.C(=S)([S-])N(CC)CC.[Zn+2].C(=N)(NC=1C=CC=CC1)NC2=CC=CC=C2
Compound: dibutyldithiocarbamate
SMILES: C(=S)([S-])N(CCCC)CCCC
Compound: diethyldithiocarbamate
SMILES: C(=S)([S-])N(CC)CC
Compound: alpha-D-Ara-(1->5)-[alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-ManO[CH2]6N3
SMILES: O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)OCCCCCCN=[N+]=[N-])[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO
Compound: alpha-D-Ara-(1->5)-alpha-D-Ara-(1->3)-[alpha-D-Ara-(1->5)]-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->5)-alpha-D-Ara-(1->2)-[alpha-D-Man-(1->6)]-alpha-D-Man-(1->6)-[alpha-D-Man-(1->2)]-alpha-D-Man-(1->6)-alpha-D-Man-(1->6)-alpha-D-Man
SMILES: O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)O)[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO
Compound: beta-D-Manp-(1->2)-beta-D-Manp
SMILES: [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: beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man
SMILES: [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[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)O
Compound: N(2)-[4-(indol-3-yl)butanoyl]-L-glutamine
SMILES: [C@@H](CCC(N)=O)(NC(=O)CCCC1=CNC2=CC=CC=C21)C(O)=O
Compound: 3PO
SMILES: N=1C=C(C=CC1)/C=C/C(C2=CC=NC=C2)=O
Compound: 3-(2-isocyanovinyl)indole
SMILES: C1(=CNC=2C1=CC=CC2)C(=C([N+]#[C-])[H])[H]
Compound: (+)-minovincinine(1+)
SMILES: C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])[C@H](C)O)C(=O)OC
Compound: (-)-(R)-19-hydroxytabersonine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)O)C(=O)OC
Compound: (-)-minovincinine(1+)
SMILES: [C@@]123CC[NH+]4[C@]3([C@](CC(=C2NC5=C1C=CC=C5)C(OC)=O)(CCC4)[C@H](O)C)[H]
Compound: lochnericine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])CC)C(=O)OC
Compound: hoerhammericine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](C[C@H]4[C@@H]2O4)CC[C@]53C6=C(NC51)C=CC=C6)[H])[C@@H](C)O)C(=O)OC
Compound: 19-O-acetylhoerhammericine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](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: (-)-(R)-19-O-acetyltabersonine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](CC=C2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC
Compound: (+)-echitovenine(1+)
SMILES: C=1(C[C@@]2([C@]3([NH+](CCC2)CC[C@@]43C5=C(NC41)C=CC=C5)[H])C(C)OC(=O)C)C(=O)OC
Compound: 4-(sulfooxy)-cinnamic acid
SMILES: C=1C(=CC=C(C1)/C=C/C(O)=O)OS(O)(=O)=O
Compound: (E)-5-hydroxyferulate
SMILES: [O-]C(/C=C/C1=CC(=C(O)C(=C1)O)OC)=O
Compound: (-)-echitovenine(1+)
SMILES: C=1(C[C@]2([C@@]3([NH+](CCC2)CC[C@]43C5=C(NC41)C=CC=C5)[H])[C@@H](C)OC(=O)C)C(=O)OC
Compound: 3beta-hydroxyatractylon
SMILES: O1C2=C(C[C@]3(C(=C)[C@@H](O)CC[C@@]3(C2)C)[H])C(=C1)C
Compound: Condurangogenin A
SMILES: O=C(O[C@H]1[C@]2([C@@](O)([C@@H]3CC[C@@H]4[C@@]([C@H]3[C@@H]1OC(=O)C)(CC[C@@H](C4)O)C)CC[C@@H]2C(=O)C)C)/C=C/C5=CC=CC=C5
Compound: Eleutheroside E
SMILES: O1[C@@H](OC2=C(OC)C=C([C@H]3OC[C@@H]4[C@@H]3CO[C@H]4C5=CC(OC)=C(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)C(=C5)OC)C=C2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
Compound: Lolicine B
SMILES: O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@H]6[C@@]([C@@]45C)(CC[C@H]7[C@@]6(C=O)[C@H](O)C[C@H](O7)C(O)(C)C)C)C=C2)C[C@@H]8[C@@H]1C(OC8(C)C)(C)C
Compound: 3-Geranylgeranylindole
SMILES: N1C2=C(C=CC=C2)C(=C1)C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C
Compound: Cytochalasin A
SMILES: O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C([C@H]([C@@H]3C=CC[C@H](C)CCCC(C=C1)=O)O)=C)CC4=CC=CC=C4
Compound: Sarcoaldesterol A
SMILES: O[C@]12[C@@]([C@H]3[C@H](O)C[C@@]4([C@@H]([C@@H]([C@@H]5[C@]([C@@H](C(C)C)C)(C)C5)C)CC[C@H]4[C@@H]3C[C@H]1O)C)(CC[C@@H](C2)O)C
Compound: Acanthifolicin
SMILES: S1[C@@]2(C[C@@H]([C@@H](/C=C/[C@@H]3O[C@@]4(O[C@H]5[C@H](O)C(=C)[C@@H](C(O)C[C@@H]([C@H]6O[C@]7(OCCCC7)CC[C@H]6C)C)O[C@@H]5CC4)CC3)C)O[C@@]8([C@H]12)O[C@@H](CC[C@H]8O)C[C@@](O)(C(=O)O)C)C
Compound: Argiopinin II
SMILES: O=C(NCCCCCNC(=O)C(N)CCCCN(CCCNC(=O)C(N)CCCNC(=N)N)C)C(NC(=O)CC=1C2=C(O)C=CC=C2NC1)CC(=O)N
Compound: Angiotensin (5-8)
SMILES: O=C(N[C@H](C(=O)O)CC1=CC=CC=C1)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)[C@H](CC)C)CC=3NC=NC3)CCC2
Compound: Argiopinin I
SMILES: O=C(NCCCCCNC(=O)C(N)CCCC[N+](CCCNC(=O)C(N)CCCNC(=N)N)(C)C)C(NC(=O)CC=1C2=C(O)C=CC=C2NC1)CC(=O)N
Compound: Hoffmanniolide
SMILES: S(=O)(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@@H](CC(O)C(O)CC(=C)C/C(=C/C(O)CC(CC2OC(=O)C=CC(O)C(O)CCC=CC(CCCC=CCC2)O)C)/C)O[C@H]1CC(O)CCO)O
Compound: Microcystin RA
SMILES: O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)[C@@H](C(=O)N[C@@H](C)C(N[C@H]([C@@H](C(N[C@H](CCC(N(C1=C)C)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC)CC2=CC=CC=C2)C)/C)=O)C)CCCNC(=N)N)C
Compound: dinophysistoxin 1
SMILES: [C@]12(O[C@@](CC(=C1)C)([C@@H](/C=C/[C@@]3(O[C@@]4(O[C@@]5([C@](O[C@]([C@H](C[C@@H]([C@]6(O[C@]7(CC[C@H]6C)[C@@H](CCCO7)C)[H])C)O)(C([C@H]5O)=C)[H])(CC4)[H])[H])CC3)[H])C)[H])O[C@@H](CC[C@H]2O)C[C@@](C(O)=O)(C)O
Compound: Terpendole G
SMILES: O=C[C@]12[C@@H](O[C@H](C(O)(C)C)C[C@H]1O)CC[C@]3([C@H]2CC[C@@H]4[C@@]3(C=5NC=6C=CC=CC6C5C4)C)C
Compound: Tabtoxin biosynthesis intermediate 5;
SMILES: O=C(O)[C@@H](NC(=O)[C@@H](N)CCC(C(=O)O)CN)[C@H](O)C
Compound: OA-6129 A
SMILES: S(C1=C(N2C(=O)[C@@H]([C@H]2C1)CC)C(=O)O)CCNC(=O)CCNC(=O)[C@H](O)C(CO)(C)C
Compound: Gymnodimine
SMILES: O=C1O[C@H](C2=C([C@@H]3C=C([C@@H](O)CC[C@H]4O[C@@H](C(=CCCC=5[C@@]3(CCCN5)CC2)C)[C@@H](C4)C)C)C)C=C1C
Compound: Contignasterol
SMILES: O=C1[C@H]2[C@@](CC[C@H]3[C@H]2[C@@H](O)[C@H](O)[C@H]4[C@@H](O)[C@H](O)CC[C@]34C)(C)[C@H](C1)[C@H]([C@@H]5OC(O)C[C@@H](C5)C(C)C)C
Compound: Enanthotoxin
SMILES: O[C@@H](CC/C=C/C=C/C#CC#C/C=C/CO)CCC
Compound: N3'-Acetylapramycin
SMILES: O=C(NC1C(OC2OC3C(O)C(NC)C(OC4OC(C(N)C(C4O)O)CO)OC3CC2N)C(O)C(O)C(C1)N)C
Compound: 4''-O-Carbamoyl ansamitocinoside P-3
SMILES: ClC1=C(OC)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H]([C@H]4[C@]([C@H](CC(N(C1=C2)[C@@H]5O[C@@H]([C@@H](OC(=O)N)[C@@H]([C@H]5O)O)CO)=O)OC(=O)C(C)C)(O4)C)C)C3)=O)C
Compound: Lolitrem J
SMILES: O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@H](O)[C@H](O7)C(OC(=O)C)(C)C)C)O)C=C2)C[C@@H]9[C@@H]1C(OC9(C)C)(C)C
Compound: terpendole C
SMILES: CC1(C)[C@]2(O[C@]3(CC[C@]4(C)[C@@]5(C)C6=C(C7=CC=CC=C7N6)C[C@]5([H])CC[C@]4([C@@]38[C@@]([C@@]2(O[C@@H](O1)C=C(C)C)[H])(O8)[H])O)[H])[H]
Compound: Samandenone
SMILES: O=C1C=C2[C@H]3[C@@H]([C@@]4([C@@H](C[C@@H]5O[C@H]4CN5)CC3)C)CC[C@@]2([C@H]1C(C)C)C
Compound: Terpendole I
SMILES: O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=CC7C6C5)C)C)O2
Compound: Phospho-anandamide
SMILES: P(=O)(OCCNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)(O)O
Compound: 12-epi-Scalaradial
SMILES: O=C(O[C@H]1[C@@]2([C@H](C(=CC[C@H]2[C@@]3(CC[C@@H]4[C@@]([C@H]3C1)(CCCC4(C)C)C)C)C=O)C=O)C)C
Compound: montbretin A
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[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O)O)=O
Compound: iron(III) citrate
SMILES: C12(CC(O[Fe](OC(C1)=O)OC2=O)=O)O
Compound: Bupicomide
SMILES: C1(C(N)=O)=CC=C(CCCC)C=N1
Compound: trans-aconitic acid anhydride
SMILES: O1C(=O)CC(=CC1=O)C(O)=O
Compound: Cys-Met-Gln
SMILES: C(=O)([C@@H](N)CS)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCSC
Compound: myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-)
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: myricetin 3-O-[beta-D-glucosyl-(1->2)-alpha-L-rhamnoside](1-)
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: N(2)-acetyl-D-glutamine
SMILES: OC(=O)[C@H](NC(=O)C)CCC(=O)N
Compound: montbretin A(1-)
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[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H](O[C@H]([C@@H]([C@H]4O)O)C)OC=5C(C=6C(=CC(=CC6OC5C7=CC(=C(C(=C7)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)[O-])O)=O
Compound: myricitrin(1-)
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC(=C(C(=C4)O)O)O)O)[O-]
Compound: afzelin(1-)
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C=C4)O)O)[O-]
Compound: iron(III) citrate monohydrate
SMILES: C(CC([O-])=O)(O)(CC([O-])=O)C([O-])=O.[Fe+3].O
Compound: quercetin 3,7-bis-O-alpha-L-rhamnoside(1-)
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)C4=CC=C(C(=C4)O)O)[O-])O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
Compound: petiolaroside(1-)
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)C4=CC=C(C(=C4)O)O)[O-])O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O
Compound: quercetin 3-O-beta-D-glucopyranoside(1-)
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)C4=CC=C(C(=C4)O)O)O)[O-]
Compound: quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-)
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-]
Compound: myricetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-)
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: quercetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-beta-D-glucoside](2-)
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)CO)OC=4C(C=5C(=CC(=CC5OC4C6=CC=C(C(=C6)O)O)[O-])[O-])=O
Compound: triacsin C
SMILES: C(/C=C/C=C/C/C=C/CCC)=N\NN=O
Compound: myricetin 3-O-beta-D-glucopyranoside(1-)
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)C4=CC(=C(C(=C4)O)O)O)O)[O-]
Compound: myricetin 3-O-[(6-O-trans-4-coumaroyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-)
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C=C5)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]
Compound: myricetin 3-O-[(6-O-trans-feruloyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](2-)
SMILES: C1=C(C=C(C2=C1OC(=C(C2=O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(/C=C/C5=CC=C(C(=C5)OC)O)=O)O)O)O)C6=CC(=C(C(=C6)O)O)O)[O-])[O-]
Compound: myricetin 3-O-[(6-O-acetyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-)
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: Gln-Cys-Cys
SMILES: N(C([C@H](CS)NC([C@H](CCC(=O)N)N)=O)=O)[C@H](C(=O)O)CS
Compound: Lys-Glu-Thr
SMILES: C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)O
Compound: Gly-Ala-Ala
SMILES: C(=O)([C@@H](NC(=O)CN)C)N[C@H](C(=O)O)C
Compound: Lys-Glu-Glu
SMILES: C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)CCC(=O)O
Compound: 8-nitroguanosine 3',5'-cyclic monophosphate(1-)
SMILES: N1C(=NC2=C(N=C(N2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])[N+]([O-])=O)C1=O)N
Compound: 2,4-dihydroxyacetophenone-5-O-sulfate
SMILES: OC1=C(C=C(C(O)=C1)OS(O)(=O)=O)C(=O)C
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-(1D-myo-inositol-3'-phosphate)(3-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)OP([O-])(=O)[O-])O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O
Compound: Gly-Arg-Pro
SMILES: C(=O)(CN)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CCCNC(=N)N
Compound: Lys-Ser-Trp
SMILES: C(=O)([C@@H](N)CCCCN)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=2C=CC=CC2NC1)CO
Compound: Ser-Leu-Ser
SMILES: C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C
Compound: (S)-8-oxocitronellyl enol
SMILES: C(=C/O)\[C@H](CC/C=C(/C=O)\C)C
Compound: cis-cis-nepetalactone
SMILES: [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)=O)[H])[H]
Compound: (2R)-2-ammonio-2-carboxylatoethyl-disulfanyl-oxopropanoate
SMILES: C(C(=O)CSSC[C@@H](C(=O)[O-])[NH3+])(=O)[O-]
Compound: cis-cis-nepetalactol
SMILES: [C@@]12([C@]([C@H](CC1)C)(C(OC=C2C)O)[H])[H]
Compound: (R)-8-oxocitronellyl enol
SMILES: C(=C/O)\[C@@H](CC/C=C(/C=O)\C)C
Compound: (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoate
SMILES: [O-]C(/C(=C/C=C/C(C)=O)/O)=O
Compound: 3-Acetylmorphine
SMILES: CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5OC(C)=O
Compound: 5-deoxy-alpha-D-ribofuranose
SMILES: O1[C@@H]([C@H]([C@H]([C@H]1O)O)O)C
Compound: 5-deoxy-D-ribulose 1-phosphate(2-)
SMILES: O[C@@H]([C@H](C(COP(=O)([O-])[O-])=O)O)C
Compound: (2Z,4E)-2-hydroxy-6-oxohepta-2,4-dienoic acid
SMILES: OC(/C(=C/C=C/C(C)=O)/O)=O
Compound: 2-[4-(4-chlorophenoxy)-2-(trifluoromethyl)phenyl]-1-(1H-1,2,4-triazol-1-yl)propan-2-ol
SMILES: C(C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O
Compound: (R)-mefentrifluconazole
SMILES: [C@@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O
Compound: (S)-mefentrifluconazole
SMILES: [C@](C=1C(=CC(=CC1)OC=2C=CC(=CC2)Cl)C(F)(F)F)(CN3N=CN=C3)(C)O
Compound: oxybutynin
SMILES: C1(CCCCC1)C(C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O
Compound: (R)-oxybutynin
SMILES: C1(CCCCC1)[C@@](C2=CC=CC=C2)(C(OCC#CCN(CC)CC)=O)O
Compound: Trp-Trp-Val
SMILES: C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC3=CNC4=C3C=CC=C4
Compound: Phe-Arg-Thr
SMILES: C(=O)([C@@H](N)CC1=CC=CC=C1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCCNC(=N)N
Compound: Glu-Glu-Arg
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CCC(=O)O
Compound: Glu-Glu-Gln
SMILES: C(=O)([C@@H](N)CCC(=O)O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(N)=O)CCC(=O)O
Compound: 3beta-hydroxycostunolide
SMILES: C\C1=C/C[C@H](O)\C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]2CC1
Compound: 3beta-hydroxyparthenolide
SMILES: [H][C@]12O[C@]1(C)[C@@H](O)C\C=C(C)\CC[C@@H]1[C@@H]2OC(=O)C1=C
Compound: D-fucitol
SMILES: C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
Compound: (S)-citronellic acid
SMILES: [C@H](CCC=C(C)C)(CC(O)=O)C
Compound: (R)-citronellic acid
SMILES: [C@@H](CCC=C(C)C)(CC(O)=O)C
Compound: 4-methylumbelliferone sulfate(1-)
SMILES: [O-]S(OC=1C=C2OC(C=C(C2=CC1)C)=O)(=O)=O
Compound: 4-methylumbelliferone beta-D-glucuronide(1-)
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-])C2=CC3=C(C(=CC(O3)=O)C)C=C2
Compound: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-)
SMILES: C=1(C(OS([O-])(=O)=O)=C(C)C2=C(C1CC3=CN=CC=C3)N=C(S2)NC)C
Compound: 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl beta-D-glucuronide(1-)
SMILES: CNC1=NC2=C(C(C)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C([O-])=O)C(C)=C2S1)CC4=CN=CC=C4
Compound: (S)-4,5-dihydroxy-2-oxopentanal
SMILES: OC[C@H](CC(C(=O)[H])=O)O
Compound: 4-hydroxy-2-oxobutanal
SMILES: OCCC(C(=O)[H])=O
Compound: N(6)-(D-ribulosyl)-L-lysinium zwitterion
SMILES: C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)O)=O
Compound: 3-Acetylnerbowdine
SMILES: COc1c2OCOc2cc2c1CN1CC[C@@]22[C@H]1C[C@H](C[C@H]2O)OC(C)=O
Compound: N(6)-(3-O-phospho-D-ribulosyl)-L-lysinium zwitterion
SMILES: C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O
Compound: N-(D-ribulosyl)-cadaverine(2+)
SMILES: C(C[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)O)=O
Compound: Pro-Glu-Ile
SMILES: C(=O)([C@H]1NCCC1)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](CC)C)CCC(=O)O
Compound: N-(3-O-phospho-D-ribulosyl)-cadaverine
SMILES: C(C[NH3+])CCC[NH2+]CC([C@@H]([C@@H](CO)O)OP([O-])([O-])=O)=O
Compound: N(6)-(D-erythrulosyl)-L-lysinium zwitterion
SMILES: C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O
Compound: N(6)-(3-O-phospho-D-erythrulosyl)-L-lysinium zwitterion
SMILES: C([C@@H](C([O-])=O)[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O
Compound: N-(D-erythrulosyl)-cadaverine(2+)
SMILES: C(C[NH3+])CCC[NH2+]CC([C@@H](CO)O)=O
Compound: N-(3-O-phospho-D-erythrulosyl)-cadaverine
SMILES: C(C[NH3+])CCC[NH2+]CC([C@@H](CO)OP([O-])([O-])=O)=O
Compound: (2R*,6S*)-2,6-diamino-3xi-hydroxyheptanedioic acid
SMILES: [C@@H](C(=O)O)(CCC([C@H](C(=O)O)N)O)N
Compound: D-2,4-diaminobutyric acid
SMILES: [C@H](N)(C(=O)O)CCN
Compound: DD-2,6-diaminopimelic acid
SMILES: [C@H](C(=O)O)(CCC[C@H](C(=O)O)N)N
Compound: 4-hydroxy-D-proline
SMILES: [C@@H]1(CC(O)CN1)C(O)=O
Compound: marinolic acid C
SMILES: [C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCC(O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O
Compound: indoxyl sulfate(1-)
SMILES: C=1C=CC=C2NC=C(C12)OS(=O)(=O)[O-]
Compound: 11a-hydroxy-oxytetracycline zwitterion
SMILES: C12=CC=CC(=C1C([C@]3([C@]([C@@H]([C@]4([C@@H](C([O-])=C(C([C@@]4(O)C3=O)=O)C(N)=O)[NH+](C)C)[H])O)([C@]2(C)O)[H])O)=O)O
Compound: (1S,10S,10aS)-3-(CONH2)-9-Cl-1-(Me2N)-3,3a,4,10-(HO)4-10-Me-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracen-6-olate
SMILES: C12=C(C=CC(=C1C(C=3[C@](CC4C(O)(C3O)C(C([C@H]4N(C)C)=O)(O)C(=O)N)([C@]2(C)O)[H])=O)[O-])Cl
Compound: N-acetyl-S-(2-succino)-L-cysteine(3-)
SMILES: C([O-])([C@@H](NC(C)=O)CSC(C([O-])=O)CC(=O)[O-])=O
Compound: LDC4297
SMILES: CC(C1=C2N(N=C1)C(NCC3=CC=CC=C3N4N=CC=C4)=NC(OC5CCCNC5)=N2)C
Compound: PF-956980
SMILES: CN(C1=C2C(NC=C2)=NC=N1)[C@@H]3[C@@H](CCN(C3)C(N4CCCC4)=O)C
Compound: PA-16-0081C
SMILES: CN1CCN(CC1)C2=CC=C(NC3=NC=C4CC(C)(C)C5=C(N(C)N=C5C(NC)=O)C4=N3)C(C)=C2
Compound: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-phenylpyrimidin-2-amine
SMILES: CCOC=1C=CC=2N(N1)N=CC2C3=CC=NC(NC4=CC=CC=C4)=N3
Compound: 4-(6-ethoxypyrazolo[1,5-b]pyridazin-3-yl)-N-[3-(morpholin-4-yl)phenyl]pyrimidin-2-amine
SMILES: CCOC1=NN2N=CC(C3=NC(=NC=C3)NC4=CC(=CC=C4)N5CCOCC5)=C2C=C1
Compound: SB-245391
SMILES: C1(=NC=CC(C2=C(C3=CC=C(F)C=C3)N=CN2C4CCNCC4)=N1)OC=5C=CC(=CC5)C=6C=CC=CC6
Compound: SB-284851-BT
SMILES: CC1=CC(C)=CC(OC2=NC=CC(C3=C(C4=CC=C(F)C=C4)N=CN3C5CCNCC5)=N2)=C1
Compound: isomethyleugenol
SMILES: COc1ccc(C=CC)cc1OC
Compound: N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine(2-)
SMILES: O=C(N[C@H](C(=O)NCC([O-])=O)CC)CCC(=O)C([O-])=O
Compound: N-[(2S)-2-ammoniobutanoyl]glycinate
SMILES: [C@@H](CC)([NH3+])C(=O)NCC(=O)[O-]
Compound: Ser-Lys
SMILES: C(=O)([C@@H](N)CO)N[C@H](C(=O)O)CCCCN
Compound: (E,Z)-Allo-Ocimene
SMILES: C(=C\C=C\C(\C)=C/C)(C)C
Compound: nerol oxide
SMILES: O1C(CC(=CC1)C)C=C(C)C
Compound: cis-isogeraniol
SMILES: CC(C)=CC/C=C(/C)\CCO
Compound: trans-furan linalool oxide
SMILES: O1[C@H](CC[C@]1(C)C=C)C(O)(C)C
Compound: linalool oxide pyranoside
SMILES: CC1(C)OC(C)(CCC1O)C=C
Compound: trans-isogeraniol
SMILES: CC(C)=CC/C=C(\C)/CCO
Compound: ADP orthovanadate
SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)O[V](O)(O)(O)=O)[C@@H](O)[C@H]1O
Compound: (6Z,9Z,12Z,15Z)-henicosa-1,6,9,12,15-pentaene
SMILES: C(\CCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C
Compound: (6Z,9Z,12Z,15Z)-tricosa-1,6,9,12,15-pentaene
SMILES: C(\CCCCCCC)=C\C/C=C\C/C=C\C/C=C\CCCC=C
Compound: Gln-Lys-Arg
SMILES: NC(=O)CC[C@@H](C(=O)N[C@H](C(N[C@H](C(=O)O)CCCNC(=N)N)=O)CCCCN)N
Compound: N-[(2S)-2-aminobutanoyl]glycine
SMILES: [C@@H](CC)(N)C(=O)NCC(=O)O
Compound: L-beta-ethynylserine zwitterion
SMILES: [C@@H]([C@@H](C([O-])=O)[NH3+])(O)C#C
Compound: L-Lys-D-Asp
SMILES: N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCCN
Compound: 2',3,4-trihydroxy-trans-chalcone
SMILES: C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)O
Compound: L-Lys-D-Glu
SMILES: N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCCN
Compound: 2',3,4-trihydroxy-trans-chalcone(1-)
SMILES: C=1(C=CC=CC1C(=O)/C=C/C2=CC(=C(C=C2)O)O)[O-]
Compound: 3',4'-dihydroxyaurone
SMILES: C1=CC=CC2=C1C(=O)/C(=C/C3=CC=C(C(=C3)O)O)/O2
Compound: L-Orn-D-Asp
SMILES: N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)O)CCCN
Compound: L-Orn-D-Glu
SMILES: N[C@H](C(=O)N[C@@H](C(=O)O)CCC(O)=O)CCCN
Compound: delphinidin(1-)
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=C(C3)O)O)O
Compound: delphinidin 3-O-beta-D-glucoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O
Compound: pelargonidin(1-)
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=CC(O)=CC3)O
Compound: pelargonidin 3-O-beta-D-glucoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=CC(O)=CC4)O
Compound: peonidin(1-)
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=CC3)OC)O
Compound: peonidin 3-O-beta-D-glucoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=CC4)OC)O
Compound: malvidin(1-)
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=C(C3)OC)OC)O
Compound: malvidin 3-O-beta-D-glucoside betaine
SMILES: C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)OC)OC)O
Compound: PFE-PKIS 18
SMILES: CS(C1=CC(CNC2=NC(NC3=CC=C4N(C(CC4=C3)=O)C(C)C)=NC=C2C(F)(F)F)=CC=C1)(=O)=O
Compound: profoxydim
SMILES: C1(CSCCC1)C2CC(C(=C(C2)O)C(CCC)=NOCC(OC=3C=CC(=CC3)Cl)C)=O
Compound: (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoate
SMILES: C(CCC([O-])=O)CCC/C=C\C/C=C\C=C\[C@H](CCCCC)OO
Compound: m-tyraminium
SMILES: OC=1C=C(CC[NH3+])C=CC1
Compound: heazlewoodite
SMILES: [Ni]=S=[Ni]=S=[Ni]
Compound: N-glycolylneuraminyllactosylceramide
SMILES: O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCC)=O)O)O)O)[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(CO)=O)([C@@H]([C@H](O)CO)O)[H])C(=O)O
Compound: 2-ammonio-2-deoxy-D-galactopyranose
SMILES: C1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)[NH3+])O
Compound: (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carbonyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C=4C=C[C@H]([C@@H](C4)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (4R,5R)-4,5-dihydroxycyclohex-2-ene-1-carbonyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4C=C[C@H]([C@@H](C4)O)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (5S)-5-hydroxycyclohex-1-ene-1-carbonyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CCC[C@@H](C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (3S)-3-hydroxycyclohexane-1-carbonyl-CoA(4-)
SMILES: [C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4CCC[C@@H](C4)O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: (15S)-hydroperoxy-(11Z,13E)-icosadienoate
SMILES: C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)[O-]
Compound: L-beta-ethynylserine
SMILES: [C@@H]([C@@H](C(O)=O)N)(O)C#C
Compound: Glyceraldehyde 3-phosphate diethyl acetal
SMILES: P(OCC(O)C(OCC)OCC)(O)(O)=O
Compound: inosine 2'-phosphate
SMILES: P(O[C@H]1[C@@H](O[C@@H]([C@H]1O)CO)N2C=3N=CNC(=O)C3N=C2)(O)(O)=O
Compound: 2-oxobutyric acid-(13)C4,3,3-d2
SMILES: O=[13C]([13C]([13C]([H])([H])[H])([2H])[2H])[13C](O)=O
Compound: N(6)-methyl-AMP(2-)
SMILES: N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)C
Compound: (15S)-hydroperoxy-(11Z,13E)-icosadienoic acid
SMILES: C(C/C=C\C=C\[C@H](CCCCC)OO)CCCCCCCC(=O)O
Compound: (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside
SMILES: OC(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O
Compound: (2E)-3-methylhex-2-enoic acid
SMILES: CCC/C(=C/C(O)=O)/C
Compound: amicoumacin A(1+)
SMILES: C1(=CC=CC2=C1C(O[C@@](C2)([C@@H](NC([C@H]([C@H]([C@H](CC(N)=O)[NH3+])O)O)=O)CC(C)C)[H])=O)O
Compound: amicoumacin A 2-phosphate(1-)
SMILES: C1(=CC=CC2=C1C(O[C@@](C2)([C@@H](NC([C@H]([C@H]([C@H](CC(N)=O)[NH3+])O)OP(=O)([O-])[O-])=O)CC(C)C)[H])=O)O
Compound: isogeraniol
SMILES: CC(C)=CCC(=C(C)CCO)[H]
Compound: 5-hydroxy-3,3',4',7-tetramethoxyflavone
SMILES: C1(=C(C(C2=C(C=C(C=C2O1)OC)O)=O)OC)C3=CC(=C(OC)C=C3)OC
Compound: N(2)-[4-(2,4-dichlorophenoxy)butanoyl]-L-glutamine
SMILES: N([C@@H](CCC(N)=O)C(=O)O)C(CCCOC=1C=CC(=CC1Cl)Cl)=O
Compound: (8Z,11Z,13E,15S)-15-hydroperoxyicosa-8,11,13-trienoic acid
SMILES: C(CCC(O)=O)CCC/C=C\C/C=C\C=C\[C@H](CCCCC)OO
Compound: 3,6-dichloropyridine-2,5-diol
SMILES: C=1C(=C(N=C(C1Cl)O)Cl)O
Compound: 6-chloropyridine-2,3,5-triol
SMILES: C=1C(=C(N=C(C1O)O)Cl)O
Compound: 3,6-dihydroxypyridine-2,5-dione(1-)
SMILES: C=1C(C(=NC(C1O)=O)[O-])=O
Compound: 6-chloro-2,5-dioxo-2,5-dihydropyridin-3-olate
SMILES: C=1C(C(=NC(C1[O-])=O)Cl)=O
Compound: 3,6-dichloropyridine-2,5-dione
SMILES: C=1C(C(=NC(C1Cl)=O)Cl)=O
Compound: PMX-205
SMILES: C1CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC([C@]2(N(C([C@H](C1)NC(CCC=3C=CC=CC3)=O)=O)CCC2)[H])=O)CC4CCCCC4)CC=5C=6C=CC=CC6NC5)CCCNC(N)=N
Compound: 6-chloro-3-hydroxypyridine-2,5-dione
SMILES: C=1C(C(=NC(C1O)=O)Cl)=O
Compound: D-xylulofuranose
SMILES: O1C(O)([C@@H](O)[C@H](O)C1)CO
Compound: FMN-N(5)-oxide(3-)
SMILES: C12=NC([N-]C(C1=[N+](C=3C(N2C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)=CC(=C(C3)C)C)[O-])=O)=O
Compound: 3-dehydrolevoglucosan
SMILES: O[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)C1=O
Compound: 5-ammoniopentanal
SMILES: O=C(CCCC[NH3+])[H]
Compound: 1-piperideinium
SMILES: C1CC=[NH+]CC1
Compound: 3-amino-2-oxopropyl phosphate
SMILES: NCC(=O)COP(O)(O)=O
Compound: Pro-Arg-Pro
SMILES: C(=O)([C@H]1NCCC1)N[C@H](C(=O)N2[C@@H](CCC2)C(=O)O)CCCNC(=N)N
Compound: Ser-Trp-Lys
SMILES: C(=O)([C@@H](N)CO)N[C@H](C(=O)N[C@H](C(=O)O)CCCCN)CC1=CNC2=C1C=CC=C2
Compound: Thr-Thr-Thr
SMILES: C(=O)([C@@H](N)[C@H](O)C)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](O)C
Compound: S-(2-succinyl)-L-cysteine
SMILES: S(C(CC(O)=O)C(O)=O)C[C@H](N)C(O)=O
Compound: 3,6-dihydroxypyridine-2,5-dione
SMILES: C=1C(C(=NC(C1O)=O)O)=O
Compound: (9Z)-17-hydroxyoctadec-9-enoic acid
SMILES: OC(CCCCCCC/C=C\CCCCCCC(C)O)=O
Compound: L-cysteinyl-AMP zwitterion
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CS)[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: 1-(4-methoxyphenyl)-2-{[4-(4-nitrophenyl)butan-2-yl]amino}ethanol
SMILES: C1(=CC=C(C=C1)OC)C(CNC(C)CCC=2C=CC(=CC2)[N+]([O-])=O)O
Compound: N(delta)-methyl-L-argininium
SMILES: C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])N)C
Compound: N(omega)-hydroxy-N(delta)-methyl-L-argininium
SMILES: C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])NO)C
Compound: 8-oxocitronellyl enol
SMILES: C(=C/O)\C(CC/C=C(/C=O)\C)C
Compound: 16-(beta-D-glucopyranosyloxy)hexadecanoic acid
SMILES: C(CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCCCC(O)=O
Compound: (2E,6E,10E)-geranylgeranyl phosphate(2-)
SMILES: C(C/C=C(\C)/CCC=C(C)C)/C(/C)=C/CC/C(/C)=C/COP(=O)([O-])[O-]
Compound: L-tryptophyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CC4=CNC5=C4C=CC=C5)N)=O)=O)[C@H]([C@H]3O)O
Compound: L-alanyl-AMP zwitterion
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](C)[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: L-glutamyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC([C@H](CCC([O-])=O)[NH3+])=O)=O)[C@H]([C@H]3O)O
Compound: 3,4-dihydroxybenzoyl-AMP(1-)
SMILES: N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(C4=CC=C(C(O)=C4)O)=O)=O)[C@H]([C@H]3O)O
Compound: 1-O-dodecylglycerol
SMILES: C(CCCCCCCC)CCCOCC(O)CO
Compound: L-arginyl-AMP(1+)
SMILES: NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N
Compound: 13-keto-1,11-dolabell-3(E),7(E),12(18)-triene
SMILES: C(=C1C(CC2(C)C1CCC(=CCCC(=CC2)C)C)=O)(C)C
Compound: TY 52156
SMILES: ClC1=CC=C(N=C(C(=O)C(C)(C)C)NNC2=CC=C(Cl)C=C2)C=C1
Compound: VPC 23019
SMILES: P(O)(OC[C@H](C(=O)NC=1C=C(CCCCCCCC)C=CC1)N)(=O)O
Compound: NSC 23766 trihydrochloride
SMILES: CC(CCCN(CC)CC)NC1=NC(=CC(NC2=CC=3C(=NC(=CC3N)C)C=C2)=N1)C.Cl.Cl.Cl
Compound: beta-glycerylphosphocholine
SMILES: P(OC(CO)CO)(=O)(OCC[N+](C)(C)C)[O-]
Compound: 2''-O-(2-hydroxyisobutanoyl)-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](OC(C(C)(C)O)=O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: NSC 23766
SMILES: CC(CCCN(CC)CC)NC1=NC(=CC(NC2=CC=3C(=NC(=CC3N)C)C=C2)=N1)C
Compound: steviolbioside(1-)
SMILES: O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]
Compound: steviolmonoside(1-)
SMILES: O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)[O-]
Compound: steviol(1-)
SMILES: [O-]C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O
Compound: rebaudioside A
SMILES: [C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]6[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)[C@H]([C@H](O)[C@H](O6)CO)O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)C(C3)=C)[H]
Compound: rebaudioside B(1-)
SMILES: [H][C@@]12CC[C@@]3(C[C@]1(CC3=C)CC[C@]1([H])[C@@](C)(CCC[C@@]21C)C([O-])=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 3''-O-propanoyl-ADP-D-ribose(2-)
SMILES: O1C(O)[C@H](O)[C@H](OC(CC)=O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]
Compound: rebaudioside E
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)O)CO)C([C@]3([C@@]4([C@]([C@]5([C@]6(C[C@@](CC5)(C(C6)=C)O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O)CC4)[H])(CCC3)C)[H])C)=O
Compound: rebaudioside M
SMILES: [C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O[C@@H]7O[C@@H]([C@@H](O)[C@@H]([C@H]7O)O)CO)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]8[C@H](O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@H]([C@H](O)[C@H](O8)CO)O[C@@H]%10O[C@@H]([C@@H](O)[C@@H]([C@H]%10O)O)CO)C(C3)=C)[H]
Compound: N-acetyl-S-(2-succino)-L-cysteine
SMILES: C(O)([C@@H](NC(C)=O)CSC(C(O)=O)CC(=O)O)=O
Compound: rubusoside
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)C([C@]2([C@@]3([C@]([C@]4([C@]5(C[C@@](CC4)(C(C5)=C)O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)CC3)[H])(CCC2)C)[H])C)=O
Compound: rebaudioside D
SMILES: [C@]123[C@]([C@]4([C@@]([C@](CCC4)(C)C(O[C@@H]5O[C@@H]([C@@H](O)[C@@H]([C@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)O)CO)=O)(CC1)[H])C)(CC[C@@](C2)(O[C@H]7[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O)O)CO)[C@H]([C@H](O)[C@H](O7)CO)O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)C(C3)=C)[H]
Compound: steviol
SMILES: O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O)CC2)[H])(CCC1)C)[H])C)O
Compound: L-psicose
SMILES: C([C@@H]([C@@H]([C@@H](C(CO)=O)O)O)O)O
Compound: steviolmonoside
SMILES: OC([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](O[C@H]5[C@H](O)[C@H]([C@H](O)[C@H](O5)CO)O)(CC3)C(C4)=C)CC2)[H])(CCC1)C)[H])C)=O
Compound: steviolbioside
SMILES: O=C([C@]1([C@@]2([C@]([C@]3([C@]4(C[C@@](CC3)(C(C4)=C)O[C@H]5[C@H](O[C@H]6[C@H](O)[C@H]([C@H](O)[C@H](O6)CO)O)[C@H]([C@H](O)[C@H](O5)CO)O)CC2)[H])(CCC1)C)[H])C)O
Compound: 4-deoxy-6-O-methyl-L-threo-hex-4-enopyranuronate
SMILES: O1C(=C[C@@H]([C@H](C1O)O)O)C(OC)=O
Compound: 20-HETE methyl ester
SMILES: C(=C\C/C=C\C/C=C\CCCC(OC)=O)\C/C=C\CCCCCO
Compound: methyl (5Z,9E,11Z,14Z)-8-hydroperoxy-20-hydroxyicosa-5,9,11,14-tetraenoate
SMILES: C(\CC(/C=C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O
Compound: methyl 12-hydroperoxy-20-hydroxy-(5Z,8Z,10E,14Z)-icosatetraenoate
SMILES: C(=C\C(C/C=C\CCCCCO)OO)/C=C\C/C=C\CCCC(=O)OC
Compound: methyl (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoate
SMILES: C(\C=C\C(C/C=C\C/C=C\CCCCCO)OO)=C\CCCC(OC)=O
Compound: methyl (9R,10E,12Z)-9-hydroperoxyoctadeca-10,12-dienoate
SMILES: C(CCCCCCC[C@@H](OO)/C=C/C=C\CCCCC)(=O)OC
Compound: brassicasterol 3-beta-D-glucoside
SMILES: [C@@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CC4)=CC3)C)(CC[C@@]1([C@@]([C@@H](/C=C/[C@@H](C(C)C)C)C)(CC2)[H])C)[H])[H])[H]
Compound: solasodine 3-beta-D-glucoside(1+)
SMILES: [H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)C[NH2+]1)O2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: solasodine(1+)
SMILES: [C@]12([C@]3([C@@]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)(CC[C@]2(C)[C@]5([C@@H]([C@]6(O[C@]5(C1)[H])CC[C@@H](C)C[NH2+]6)C)[H])[H])[H])[H]
Compound: pregnenolone 3-beta-D-glucoside
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@H](C(C)=O)CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C
Compound: 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O)[H])[H])O5)[H])C
Compound: 3beta-hydroxy-16alpha,17alpha-epoxypregnenolone 3-beta-D-glucoside
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@@]5(C(C)=O)[C@@H](C[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)[H])[H])O5)[H])C
Compound: epiandrosterone 3-beta-D-glucoside
SMILES: C1[C@@H](C[C@@]2(CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Compound: 4-(dichloroacetyl)piperazine-1-carbaldehyde
SMILES: N1(CCN(CC1)C(=O)C(Cl)Cl)C=O
Compound: 16,17-didehydropregnenolone 3-beta-D-glucoside
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)C(C(C)=O)=CC[C@]4([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])[H])[H])C
Compound: dehydroepiandrosterone 3-beta-D-glucoside
SMILES: C1[C@@H](CC2=CC[C@]3([C@]4([C@](CC[C@@]3([C@@]2(C)C1)[H])(C(CC4)=O)C)[H])[H])O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Compound: 1,4-cyclohexanedicarboxylic acid
SMILES: OC(=O)C1CCC(CC1)C(O)=O
Compound: betaenone C
SMILES: [C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)C)(C(=O)/C=C\O)C
Compound: betaenone B
SMILES: [C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)C)(C(=O)CCO)C
Compound: betaenone A
SMILES: [C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)C)[H])(C)O)=C\O)=O)C
Compound: dehydroprobetaenone I
SMILES: [C@]1([C@H](C(=C[C@@]2([C@@]1([C@@H](C[C@@H](C2)C)C)[H])[H])C)[C@@H](CC)C)(C(=O)/C=C\O)C
Compound: probetaenone I
SMILES: [C@]1([C@H](C(=C[C@@]2([C@@]1([C@@H](C[C@@H](C2)C)C)[H])[H])C)[C@@H](CC)C)(C(=O)CCO)C
Compound: stemphyloxin II
SMILES: [C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)CO)[H])(C)O)=C\O)=O)C
Compound: epoxybetaenone
SMILES: [C@]1([C@H]([C@]2([C@@H]([C@@]3([C@@]1([C@@H](C[C@@H](C3)C)C)[H])[H])O2)C)[C@@H](CC)C)(/C(/O)=C/C([H])=O)C
Compound: stemphyloxin I
SMILES: [C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)/C=C\O)C
Compound: dihydrostemphyloxin I
SMILES: [C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)CCO)C
Compound: campesterol 3-beta-D-glucoside
SMILES: [C@@]12([C@@]([C@@]3(C(C[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)CC3)=CC1)C)(CC[C@@]5(C)[C@@]2([H])CC[C@@]5([C@@H](CC[C@H](C(C)C)C)C)[H])[H])[H]
Compound: (S)-gabaculine
SMILES: C1=C(C[C@@H](C=C1)N)C(O)=O
Compound: adipiodone(2-)
SMILES: C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I
Compound: 4-O-E-caffeoylquinic acid methyl ester
SMILES: C1=CC(=C(C=C1/C=C/C(O[C@@H]2[C@H](O)C[C@](C[C@H]2O)(C(OC)=O)O)=O)O)O
Compound: 4-O-caffeoyl-2-C-methyl-D-erythronic acid
SMILES: O[C@@](C(O)COC(=O)/C=C/C1=CC(O)=C(O)C=C1)(C)C(O)=O
Compound: 3-O-caffeoylquinic acid methyl ester
SMILES: [C@@]1(C(OC)=O)(C[C@H]([C@H](O)[C@@H](C1)O)OC(=O)\C=C\C2=CC(=C(C=C2)O)O)O
Compound: quercetin 3-O-arabinoside 7-O-rhamnoside
SMILES: O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2
Compound: isorhamnetin-3-O-rutinoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
Compound: 3-O-caffeoyl-2-(2-propyl)-2-hydroxybutanedioic acid
SMILES: C1=CC(=C(C=C1/C=C/C(OC(C(C(C)C)(C(=O)O)O)C(O)=O)=O)O)O
Compound: 3-O-caffeoyl-2-(2-butyl)-2-hydroxybutanedioic acid
SMILES: C1=CC(=C(C=C1/C=C/C(OC(C(C(CC)C)(C(=O)O)O)C(O)=O)=O)O)O
Compound: budlein B
SMILES: O1[C@]2([C@@]([C@@H](O)CC(=CCCC(=C2)C)CO)(C(C1=O)=C)[H])[H]
Compound: hirsutinolide
SMILES: O1[C@]2(O)[C@@H](CCC=3C(OC(=O)C3CO)=C[C@]1(CC2)C)C
Compound: 15-hydroxy-eremantholide b
SMILES: O1[C@@](O)([C@@]2(C3C1C[C@]4(OC(C(=C[C@]3(OC2=O)[H])CO)=CC4=O)C)C)[C@@H](CC)C
Compound: 2-oxo-8beta-methacryloyloxy-guaia-3,10(14),11(13)-trien-6alpha,12-olide
SMILES: C=C(C)C(=O)O[C@@H]1CC(=C)[C@@]2(C(C=C(C)[C@]2([H])[C@@H]3[C@@H]1C(=C)C(=O)O3)=O)[H]
Compound: 1beta,2alpha-epoxytagitinin C
SMILES: O1[C@H]2[C@](O)(C[C@@H](OC(=O)C(C)C)[C@@]3([C@](OC(=O)C3=C)(C=C(C(=O)[C@H]12)C)[H])[H])C
Compound: viguilenin
SMILES: [C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C
Compound: asperphenamate
SMILES: C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4
Compound: N-benzoyl-L-phenylalaninate
SMILES: C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)[O-]
Compound: N-benzoyl-L-phenylalaninol
SMILES: C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)O
Compound: bassianolide
SMILES: [C@H]1(C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O1)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C
Compound: (+)-isoepoxydon
SMILES: C1(C(=C[C@@H]([C@@H]2[C@H]1O2)O)CO)=O
Compound: phyllostine
SMILES: C1(C(=CC([C@@H]2[C@H]1O2)=O)CO)=O
Compound: isopatulin
SMILES: C=12C(OC(C1)=O)=CC(OC2)O
Compound: (E)-ascladiol
SMILES: C=1(/C(/OC(C1)=O)=C\CO)CO
Compound: 24-methylenecholesteryl beta-D-glucoside
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])(CC[C@@]4([C@H](C)CCC(C(C)C)=C)[H])[H])C)[H])C
Compound: N-ribosyl-4-pyridone-3-carboxamide
SMILES: O=C(N)C=1C(C=CN(C1)C2C(C(C(CO)O2)O)O)=O
Compound: nicotinic-d4 acid
SMILES: OC(=O)C=1C(=C(C(=NC1[2H])[2H])[2H])[2H]
Compound: 1-methyl nicotinamide-d3
SMILES: [N+]=1(C=CC=C(C1)C(=O)N)C([2H])([2H])[2H]
Compound: 1-(methyl-d3)-2-pyridoxone-5-carboxamide
SMILES: N1(C(C=CC(=C1)C(=O)N)=O)C([2H])([2H])[2H]
Compound: 5'-aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate
SMILES: P(OC[C@H]1O[C@@H](N2C(=C(N=C2)N)C(=O)N)[C@H](O)[C@@H]1O)(O)(O)=O
Compound: SKF-96365 hydrochloride
SMILES: C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC.[H]Cl
Compound: SKF-96365  free base
SMILES: C=1(C=CC(=CC1)OC)C(CN2C=NC=C2)OCCCC3=CC=C(C=C3)OC
Compound: SKF-96365 free base(1+)
SMILES: C=1(C=CC(=CC1)OC)C(CN2C=[NH+]C=C2)OCCCC3=CC=C(C=C3)OC
Compound: (3beta,9beta,10alpha,22E,24R)-24,25-dihydroxy-4,4,9,14-tetramethyl-19-norcholesta-5,22-dien-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
SMILES: O([C@@H]1C(C=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@](CO)(C)O)[H])(CC3)C)C)(CC2)[H])C)(CC1)C)(C)C)[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@@H](O)[C@H](O)[C@H](O6)CO)O
Compound: 23(R),24(S),25-trihydroxycucurbit-5-ene 3-O-{[beta-glucopyranosyl(1->6)]-O-beta-glucopyranosyl}-25-O-beta-glucopyranoside
SMILES: C[C@H](C[C@H]([C@@H](C(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O)O)[C@]2(CC[C@@]3(C)[C@@]4(CC=C5[C@](CC[C@@H](C5(C)C)O[C@H]6[C@@H](C([C@@H]([C@@H](CO[C@H]7[C@@H]([C@H]([C@@H]([C@@H](CO)O7)O)O)O)O6)O)O)O)([H])[C@]4(C)CC[C@]23C)[H])[H]
Compound: Luperoside L
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@@H]([C@H]([C@@H](C)O3)O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O)O)O)O)O)OC([C@]67CCC(C)(C)C[C@@]7(C8=CC[C@@]9([H])[C@@]%10(C)CC[C@@H]([C@@](C)(C=O)[C@]%10(CC[C@@]9(C)[C@@]8(C)C[C@H]6O)[H])O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O%11)O)O[C@@H]%12[C@H]([C@H]([C@H](CO%12)O)O)O)O[C@H]%13[C@@H]([C@@H]([C@H]([C@H](CO)O%13)O)O)O)[H])=O)O)O)O)O
Compound: Dubioside F
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[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]7O)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]%11O[C@@H]([C@@H](O)[C@H](O)[C@H]%11O)CO)[C@H]%10O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO)CO
Compound: Luperoside K
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@H]([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)C[C@@H]5O)[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: azaspiracid-1
SMILES: OC(CC/C=C/[C@@]1(C=CC[C@]2(O1)OC3(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: Foetidissimoside C
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O[C@@H]6OC[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]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H]8O)[C@@H](O)[C@H]7O)C)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)C%10O[C@@H]([C@@H](O)[C@H](O)[C@H]%10O)C(O)=O
Compound: Lobatoside 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]6O[C@@H]7O[C@H]([C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9O)CO)[C@H]7O)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: Azaspiracid-2
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[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)C)[H])=O
Compound: Azaspiracid-3
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