MonarchInit/C3PO huggingface dataset:
Compound: 5alpha-androstane-3alpha,17beta-diol disulfate(2-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
Compound: (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]
Compound: clofencet
SMILES: N=1N(C(=C(C(C1)=O)C(=O)O)CC)C2=CC=C(C=C2)Cl
Compound: (3alpha,5alpha,17beta)-3-hydroxyandrostan-17-yl sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
Compound: clofencet(1-)
SMILES: N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl
Compound: clofencet-potassium
SMILES: N=1N(C(=C(C(C1)=O)C(=O)[O-])CC)C2=CC=C(C=C2)Cl.[K+]
Compound: (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])O)C)[H])[H]
Compound: (3alpha,5alpha,17beta)-17-hydroxyandrostan-3-yl sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])O)C)[H])[H]
Compound: 5alpha-androstane-3beta,17alpha-diol disulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]
Compound: 5alpha-androstane-3beta,17alpha-diol disulfate(2-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
Compound: 5alpha-androstane-3beta,17beta-diol disulfate
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS(O)(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]
Compound: 5alpha-androstane-3beta,17beta-diol disulfate(2-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
Compound: 5alpha-pregnane-3beta,20alpha-diol disulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS(O)(=O)=O)C)[H])C)[H])C
Compound: 5alpha-pregnane-3beta,20alpha-diol disulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(C[C@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@@H](OS([O-])(=O)=O)C)[H])C)[H])C
Compound: karetazan
SMILES: N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)O)=O)C)CC
Compound: 4-androstene-3beta,17beta-diol disulfate
SMILES: C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS(O)(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS(O)(=O)=O)C)[H])[H]
Compound: 4-pyridone
SMILES: N1C=CC(C=C1)=O
Compound: 4-androstene-3beta,17beta-diol disulfate(2-)
SMILES: C1[C@@]2([C@@]([C@@]3(C(=C[C@@H](OS([O-])(=O)=O)CC3)C1)C)(CC[C@@]4([C@H](CC[C@@]24[H])OS([O-])(=O)=O)C)[H])[H]
Compound: lugdunin
SMILES: O=C1[C@H](NC([C@@H](NC([C@@H](CC(C)C)NC(=O)[C@@H](NC([C@@H](C(C)C)NC(=O)[C@@H]2CSC(N2)[C@H](C(C)C)N1)=O)CC=3C=4C=CC=CC4NC3)=O)C(C)C)=O)C(C)C
Compound: karetazan(1-)
SMILES: N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC
Compound: karetazan-potassium
SMILES: N1(C(=CC(C(=C1C2=CC=C(C=C2)Cl)C(=O)[O-])=O)C)CC.[K+]
Compound: sintofen
SMILES: C=12N(N=C(C(C1C(=CC=C2)OCCOC)=O)C(=O)O)C3=CC=C(C=C3)Cl
Compound: prostaglandin E3(1-)
SMILES: C(\[C@H]1[C@@H](CC([C@@H]1C/C=C\CCCC([O-])=O)=O)O)=C/[C@H](C/C=C\CC)O
Compound: prostaglandin G3(1-)
SMILES: [C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)OO)OO2)C/C=C\CCCC([O-])=O
Compound: prostaglandin H3(1-)
SMILES: [C@@H]1([C@@H]2C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)OO2)C/C=C\CCCC([O-])=O
Compound: 17-methyloctadecanoic acid
SMILES: OC(CCCCCCCCCCCCCCCC(C)C)=O
Compound: pyflubumide
SMILES: N=1N(C(=C(C1C)C(=O)N(C2=CC=C(C(=C2)CC(C)C)C(OC)(C(F)(F)F)C(F)(F)F)C(=O)C(C)C)C)C
Compound: 17-methyloctadecanoate
SMILES: [O-]C(CCCCCCCCCCCCCCCC(C)C)=O
Compound: 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCC[NH3+])[O-]
Compound: 1-[(E)-hexadec-1-enyl]-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCCN)O
Compound: 1-(octadec-1-enyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(CCCCCCCCCCCCCCCC)=COC[C@H](COP(=O)(OCC[NH3+])[O-])O
Compound: 1-[(1Z)-octadec-1-enyl]-sn-glycero-3-phosphoethanolamine
SMILES: O[C@@H](COP(=O)(OCCN)O)CO/C=C\CCCCCCCCCCCCCCCC
Compound: 2-octadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCC[NH3+])[O-]
Compound: 2-octadecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](CO)OC(CCCCCCCCCCCCCCCCC)=O)(=O)(OCCN)O
Compound: Phe-Ala zwitterion
SMILES: C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])C
Compound: Phe-Arg(1+)
SMILES: C(=O)([C@@H]([NH3+])CC1=CC=CC=C1)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N
Compound: gamma-CEHC beta-glucuronide
SMILES: O1C(CCC=2C1=C(C(=C(C2)O[C@@H]3O[C@H](C(O)=O)[C@H]([C@H](O)[C@H]3O)O)C)C)(CCC(=O)O)C
Compound: 2-bromohexadecanoic acid
SMILES: CCCCCCCCCCCCCCC(C(=O)O)Br
Compound: quininib
SMILES: C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O
Compound: N-(hexadecanoyl)hexadecasphingosine-1-phosphocholine
SMILES: C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 2-hydroxydecanoic acid
SMILES: C(CCCCCC)CC(C(=O)O)O
Compound: 2-undecenal
SMILES: C(CCCCCCC)C(=CC=O)[H]
Compound: 2-hydroxydecanoate
SMILES: C(CCCCCC)CC(C(=O)[O-])O
Compound: glycohyocholic acid
SMILES: C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC(O)=O)=O
Compound: glycohyocholate
SMILES: C(C[C@@H](C)[C@@]1([C@@]2([C@]([C@]3([C@](CC2)([C@@]4([C@@](C[C@@H](CC4)O)([C@H]([C@H]3O)O)[H])C)[H])[H])(CC1)[H])C)[H])C(NCC([O-])=O)=O
Compound: 6-ketopiperidine-2-carboxylate
SMILES: N1C(CCCC1=O)C([O-])=O
Compound: N(5)-acetylornithine
SMILES: C(CCNC(=O)C)C(C(O)=O)N
Compound: N(5)-acetylornithine zwitterion
SMILES: C(CCNC(=O)C)C(C([O-])=O)[NH3+]
Compound: N-acetyl-1-methyl-L-histidine
SMILES: OC(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C
Compound: N-acetyl-1-methyl-L-histidinate
SMILES: [O-]C(=O)[C@@H](NC(=O)C)CC=1N=CN(C1)C
Compound: N-acetyl-3-methyl-L-histidine
SMILES: OC(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C
Compound: N-acetyl-3-methyl-L-histidinate
SMILES: [O-]C(=O)[C@@H](NC(=O)C)CC=1N(C=NC1)C
Compound: N-(3-acetamidopropyl)pyrrolidin-2-one
SMILES: N1(C(CCC1)=O)CCCNC(=O)C
Compound: 2-aminophenyl hydrogen sulfate
SMILES: C=1C=CC=C(C1N)OS(O)(=O)=O
Compound: 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid
SMILES: C1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
Compound: (R)-imazapyr
SMILES: [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C
Compound: (S)-imazapyr
SMILES: [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C)C(C)C
Compound: (R)-imazapyr(1-)
SMILES: [C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C
Compound: (S)-imazapyr(1-)
SMILES: [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C
Compound: (S)-imazamox(1-)
SMILES: C1(=NC=C(C=C1C(=O)[O-])COC)C2=NC([C@](N2)(C)C(C)C)=O
Compound: 2-aminophenyl sulfate
SMILES: C=1C=CC=C(C1N)OS([O-])(=O)=O
Compound: 2-hydroxyibuprofen(1-)
SMILES: C=1C=C(C=CC1C(C(=O)[O-])C)CC(O)(C)C
Compound: 2-hydroxyibuprofen
SMILES: C=1C=C(C=CC1C(C(=O)O)C)CC(O)(C)C
Compound: carboxyibuprofen
SMILES: C=1C=C(C=CC1C(C(=O)O)C)CC(C(=O)O)C
Compound: carboxyibuprofen(2-)
SMILES: C=1C=C(C=CC1C(C(=O)[O-])C)CC(C(=O)[O-])C
Compound: beta-D-GlcA-(1->3)-beta-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Xyl-OBn
SMILES: [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H](O)[C@H](O5)C(O)=O)O)O)O)O
Compound: beta-D-Gal-(1->4)-beta-D-Xyl-OBn
SMILES: [C@@H]1([C@@H]([C@H]([C@H](OCC=2C=CC=CC2)OC1)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O)[C@H](O3)CO)O)O
Compound: trans-3-hydroxycotinine beta-D-glucuronide(1-)
SMILES: O1[C@H](C([O-])=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O
Compound: trans-3-hydroxycotinine beta-D-glucuronide
SMILES: O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O
Compound: 1-acetylindole-3-carboxaldehyde
SMILES: CC(=O)N1C=C(C(=O)[H])C=2C=CC=CC12
Compound: 9-(beta-D-glucosyl)-cis-zeatin
SMILES: [C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC\C=C(\C)/CO)N=CN3)CO)O)O
Compound: bisorcic(1-)
SMILES: C(CCNC(=O)C)[C@@H](C([O-])=O)NC(=O)C
Compound: 9-(beta-D-glucosyl)-trans-zeatin
SMILES: [C@H]1([C@H]([C@H](O)[C@H](O[C@H]1N2C=3C(N=C2)=C(NC/C=C(\C)/CO)N=CN3)CO)O)O
Compound: 7-(beta-D-glucosyl)-cis-zeatin
SMILES: N=1C=2C(N(C1)[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NC/C=C(\CO)/C)N=CN2
Compound: (R)-imazapyr-isopropylammonium
SMILES: [C@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C
Compound: (S)-imazapyr-isopropylammonium
SMILES: [C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)[O-])=O)(C)C(C)C.C(C)([NH3+])C
Compound: 26-hydroxycastasterone
SMILES: C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(CO)C)C)O)O)C)[H])C)[H])[H])[H]
Compound: bisorcic
SMILES: C(CCNC(=O)C)[C@@H](C(O)=O)NC(=O)C
Compound: kaempferol 3-O-gentiobioside-7-O-rhamnoside
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@]2([C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[H])O)O)O)C=3C(C4=C(OC3C5=CC=C(O)C=C5)C=C(O[C@@H]6O[C@H]([C@@H]([C@H]([C@H]6O)O)O)C)C=C4O)=O
Compound: methyl tuberonate
SMILES: C(=O)(OC)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO
Compound: tuberonic acid
SMILES: C(=O)(O)C[C@@H]1[C@@H](C(CC1)=O)C/C=C\CCO
Compound: 2-oxindole-3-acetic acid
SMILES: C=1C=CC=C2NC(C(C12)CC(=O)O)=O
Compound: 5-methoxyindole-2-carboxylic acid
SMILES: N1C(=CC2=C1C=CC(=C2)OC)C(=O)O
Compound: 2-aminoheptanoic acid zwitterion
SMILES: C(C(CCCCC)[NH3+])([O-])=O
Compound: kaempferol 3,7-di-O-beta-D-glucoside
SMILES: O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C=2C(C3=C(OC2C4=CC=C(O)C=C4)C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)C=C3O)=O
Compound: 4-acetylphenyl sulfate
SMILES: C=1C(=CC=C(C1)OS([O-])(=O)=O)C(=O)C
Compound: 4-acetylphenyl hydrogen sulfate
SMILES: C=1C(=CC=C(C1)OS(O)(=O)=O)C(=O)C
Compound: (R)-imazamox-ammonium
SMILES: [NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@@](N2)(C)C(C)C)=O
Compound: (S)-imazamox-ammonium
SMILES: [NH4+].C1(=NC=C(C=C1C(=O)[O-])COC)C=2NC([C@](N2)(C)C(C)C)=O
Compound: quininib(1+)
SMILES: C1=2C(C=CC=C1)=[NH+]C(=CC2)/C=C/C=3C(=CC=CC3)O
Compound: quininib hydrochloride
SMILES: C1=2C(C=CC=C1)=NC(=CC2)/C=C/C=3C(=CC=CC3)O.Cl
Compound: indaziflam
SMILES: N1=C(N=C(N=C1C(C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]
Compound: N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
SMILES: N1=C(N=C(N=C1[C@@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]
Compound: N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1S)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
SMILES: N1=C(N=C(N=C1[C@H](C)F)N)N[C@@]2([C@H](CC3=C2C=C(C=C3)C)C)[H]
Compound: N-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
SMILES: N1=C(N=C(N=C1C(C)F)N)NC2C(CC3=C2C=C(C=C3)C)C
Compound: quercetin 3-O-rhamnoside-7-O-glucoside
SMILES: O(C=1C(C2=C(OC1C3=CC=C(O)C(=C3)O)C=C(C=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](CO)O4)O)O)O)=O)[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C
Compound: quercetin 3,7-di-O-alpha-L-rhamnoside
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: tetramethylpyrazine
SMILES: C=1(N=C(C(=NC1C)C)C)C
Compound: N-tert-butyl(3,5,6-trimethylpyrazin-2-yl)methanimine N-oxide
SMILES: C=1(C(=NC(=C(N1)C)C)C(=[N+]([O-])C(C)(C)C)[H])C
Compound: 5-chloromuconolactone(1-)
SMILES: O1C(C=CC1C(C([O-])=O)Cl)=O
Compound: 1-pentyl-2-icosanoyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol
SMILES: O(C[C@@H](COCCCCC)OC(CCCCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO
Compound: microcystin RR
SMILES: C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CCCNC(=N)N)NC([C@H]([C@H](C(O)=O)NC([C@H](CCCNC(=N)N)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=2C=CC=CC2
Compound: microcystin LF
SMILES: C([C@H](OC)[C@@H](C)\C=C(/C)\C=C\[C@@]1(NC([C@H](CC=2C=CC=CC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=3C=CC=CC3
Compound: microcystin LW
SMILES: C([C@H](OC)[C@@H](C)/C=C(\C)/C=C/[C@@]1(NC([C@H](CC=2C=3C=CC=CC3NC2)NC([C@H]([C@H](C(O)=O)NC([C@H](CC(C)C)NC([C@@H](C)NC(C(N(C(CC[C@@H](NC([C@H]1C)=O)C(O)=O)=O)C)=C)=O)=O)=O)C)=O)=O)[H])C=4C=CC=CC4
Compound: leukotriene B5(1-)
SMILES: O[C@@H](CCCC([O-])=O)\C=C/C=C/C=C/[C@H](O)C/C=C\C/C=C\CC
Compound: 12-HEPE(1-)
SMILES: C(\CC)=C\C/C=C\CC(/C=C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide
SMILES: C=1(C=NC(=CC1)C(F)(F)F)C(S(C)(=NC#N)=O)C
Compound: 9-HEPE(1-)
SMILES: C(\CC)=C\C/C=C\C/C=C\CC(/C=C/C=C\CCCC(=O)[O-])O
Compound: 2,5,7-trihydroxy-4'-methoxyisoflavanone
SMILES: O1[C@@H](O)[C@@H](C(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3
Compound: 12-dehydro-leukotriene B4(1-)
SMILES: C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC
Compound: 2-hydroxy-3-(2-methylidenecyclopropyl)butanedioic acid
SMILES: OC(C(C1CC1=C)C(O)=O)C(O)=O
Compound: (RC,RS)-sulfoxaflor
SMILES: C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@](C)(=NC#N)=O)C
Compound: (RC,SS)-sulfoxaflor
SMILES: C=1(C=NC(=CC1)C(F)(F)F)[C@H]([S@@](C)(=NC#N)=O)C
Compound: (SC,SS)-sulfoxaflor
SMILES: C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@@](C)(=NC#N)=O)C
Compound: 3-(4,6-dihydroxy-3-oxocyclohexa-1,4-dien-1-yl)acrylic acid
SMILES: OC1C(=CC(=O)C(O)=C1)C=CC(O)=O
Compound: (SC,RS)-sulfoxaflor
SMILES: C=1(C=NC(=CC1)C(F)(F)F)[C@@H]([S@](C)(=NC#N)=O)C
Compound: caffeic acid quinone
SMILES: O=C1C=C(C=CC1=O)/C=C/C(O)=O
Compound: 6'-O-mycolyltrehalose-6'phosphate
SMILES: C1(CCCCCCCCCCC2C(CCCCCCCCCCCCCCC[C@@H](O)C(C(OC[C@H]3O[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)COP(O)(=O)O)[C@H](O)[C@@H](O)[C@@H]3O)=O)CCCCCCCCCCCCCCCCCCCCCCCCCC)C2)C(C1)CCCCCCCCCCCCCCCCCC
Compound: 10,11-dihydro-12-oxoleukotriene B4(1-)
SMILES: C(C(CC/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC
Compound: GDP-beta-L-fucose
SMILES: C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C2N=C(N)NC3=O)[C@@H](O)[C@H](O)[C@@H]1O
Compound: (12R)-hydroxy-10,11-dihydroleukotriene E4(1-)
SMILES: C(/C=C\CCCCC)[C@H](C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-])O
Compound: acetoprole
SMILES: C=1C(=C(C(=CC1C(F)(F)F)Cl)N2N=C(C(=O)C)C(=C2N)S(=O)C)Cl
Compound: 10,11-dihydro-20,20-dihydroxyleukotriene B4(1-)
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O
Compound: 10,11-dihydro-20,20,20-trihydroxyleukotriene B4(1-)
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O
Compound: 10,11-dihydroleukotriene B4(1-)
SMILES: C([C@H](CC/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC
Compound: 9,10,18-trihydroxyoctadecanoic acid
SMILES: C(C(C(CCCCCCCCO)O)O)CCCCCCC(=O)O
Compound: barium sulfate
SMILES: [O-]S([O-])(=O)=O.[Ba+2]
Compound: bixin dialdehyde
SMILES: C(\C=C\C([H])=O)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C(=O)[H])\C)\C)/C)/C
Compound: 1D-myo-inositol 1,2,5,6-tetrakisphosphate
SMILES: [C@H]1(OP(=O)(O)O)[C@H](OP(O)(=O)O)[C@@H](OP(O)(=O)O)[C@@H]([C@H]([C@H]1OP(O)(=O)O)O)O
Compound: etheroleic acid
SMILES: OC(=O)CCCCCCC/C=C\C=C\O\C=C\CCCC
Compound: fagopyritol B1
SMILES: O([C@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO
Compound: nickel ferrite
SMILES: [Fe](=O)O[Ni]O[Fe]=O
Compound: zinc ferrite
SMILES: [Fe](=O)O[Zn]O[Fe]=O
Compound: gibberellin A15 (lactone form)
SMILES: [C@@]123CCC[C@]([C@]1([C@@H]([C@]45[C@]2(CC[C@H](C4)C(C5)=C)[H])C(=O)O)[H])(C(OC3)=O)C
Compound: choline chloride
SMILES: [Cl-].[N+](CCO)(C)(C)C
Compound: beta-D-glucosamine 6-sulfate
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COS(O)(=O)=O)O)O)N)O
Compound: 10-HETE(1-)
SMILES: C(CCC)C/C=C\C/C=C\C(/C=C\C/C=C\CCCC([O-])=O)O
Compound: 12-oxo-20-hydroxyleukotriene B4(1-)
SMILES: C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCCO
Compound: glyceollin IV
SMILES: [C@@]12([C@](C3=C(OC1)C=C(C(=C3)CC=C(C)C)OC)(OC=4C2=CC=C(C4)O)[H])O
Compound: glycitein 7-(6-O-acetyl-beta-D-glucoside)
SMILES: C1(=C(C=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)OC)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C
Compound: N-carbamoylglycine
SMILES: O=C(N)NCC(=O)O
Compound: 18-oxooleic acid
SMILES: C(\CCCCCCCC(=O)O)=C\CCCCCCCC(=O)[H]
Compound: 2-oxopenta-3,4-dienoic acid
SMILES: C(C(C=C=C)=O)(=O)O
Compound: (Z)-4-hydroxy-3-methylbut-2-enal
SMILES: C/C(=C/C(=O)[H])/CO
Compound: pelargonin
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)=CC(O)=CC3=[O+]C2C5=CC=C(O)C=C5)CO
Compound: 2-(7-aminoheptyl)guanidine
SMILES: NC(N)=NCCCCCCCN
Compound: resolvin D2(1-)
SMILES: C(C/C=C\C[C@@H](/C=C/C=C\C=C\C=C\[C@H]([C@H](C/C=C\CC)O)O)O)C([O-])=O
Compound: resolvin E2(1-)
SMILES: C(C[C@@H](/C=C/C=C\C/C=C\C\C=C/C=C/[C@@H](CC)O)O)CC(=O)[O-]
Compound: prostaglandin A2(1-)
SMILES: [C@H]1([C@H](C=CC1=O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(=O)[O-]
Compound: 8-prenyldaidzein
SMILES: C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3
Compound: 13,14-dihydro-15-keto-PGF2alpha(1-)
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)CCC(CCCCC)=O)C/C=C\CCCC(=O)[O-])O
Compound: 13,14-dihydroprostaglandin F2alpha(1-)
SMILES: [C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O
Compound: 9,10-epoxy-18-hydroxyoctadecanoic acid
SMILES: C1(CCCCCCCC(=O)O)C(CCCCCCCCO)O1
Compound: 9-mercaptodethiobiotin
SMILES: SC[C@@H]1NC(=O)N[C@@H]1CCCCCC(O)=O
Compound: 9-[(methylthio)nonyl]thiohydroximic acid
SMILES: C(S)(=NO)CCCCCCCCSC
Compound: beta-(methylenecyclopropyl)pyruvic acid
SMILES: C1C(C1CC(=O)C(O)=O)=C
Compound: prostaglandin B2(1-)
SMILES: C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O
Compound: prostaglandin C2(1-)
SMILES: [C@@H]1(C(CC=C1/C=C/[C@H](CCCCC)O)=O)C/C=C\CCCC([O-])=O
Compound: prostaglandin B1(1-)
SMILES: C=1(C(CCC1/C=C/[C@H](CCCCC)O)=O)CCCCCCC([O-])=O
Compound: betanidin quinone
SMILES: C(=CC=1C[C@H](N=C(C1)C(=O)O)C(=O)O)N2C3=CC(C(C=C3C[C@H]2C(O)=O)=O)=O
Compound: daidzein 7-(6-O-acetyl-beta-D-glucoside)
SMILES: C1(=CC=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)COC(=O)C
Compound: prostaglandin J2(1-)
SMILES: C1=CC([C@@H]([C@H]1C/C=C\CCCC([O-])=O)/C=C/[C@@H](O)CCCCC)=O
Compound: Ki11502
SMILES: C=1C=CC(=C(C1)C(=O)NC(=S)NC=2C=CC(=CC2)OC=3C=4C=C(C(=CC4N=CC3)OC)OC)C
Compound: 13,14-dihydro-15-oxoprostaglandin E1(1-)
SMILES: C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)([O-])=O
Compound: 15-oxoprostaglandin F2alpha(1-)
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H]1O)/C=C/C(CCCCC)=O)C/C=C\CCCC(=O)[O-])O
Compound: 13,14-dihydro-15-keto-PGF1alpha(1-)
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)CCC(CCCCC)=O)CCCCCCC(=O)[O-]
Compound: 3-(alpha-D-galactosyl)ononitol
SMILES: OC[C@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2OC)[C@H](O)[C@@H](O)[C@H]1O
Compound: dihydrogenistin
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC=2C=C(C=3C(C(COC3C2)C4=CC=C(C=C4)O)=O)O
Compound: 1D-myo-inositol 2,4-bisphosphate
SMILES: [C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)OP(O)(=O)O)O)OP(=O)(O)O)O
Compound: indole-3-glyoxal
SMILES: C=1C=CC2=C(C1)C(=CN2)C(C(=O)[H])=O
Compound: 2-isobutyrylphloroglucinol
SMILES: OC1=C(C(O)=CC(O)=C1)C(=O)C(C)C
Compound: soyasaponin A3
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@H](O)[C@@H](O)[C@H]3O)C)CO)C(O)=O)[C@@H]4[C@]([C@]5([C@](CC4)([C@@]6([C@@](CC5)([C@]7(C(=CC6)[C@]8([C@@](CC7)([C@@H]([C@@H](C(C8)(C)C)O)O)C)[H])C)C)[H])C)[H])(C)CO
Compound: prostaglandin F1alpha (1-)
SMILES: [C@H]1([C@H]([C@H](O)C[C@@H]1O)/C=C/[C@H](CCCCC)O)CCCCCCC([O-])=O
Compound: prostaglandin F3alpha(1-)
SMILES: [C@@H]1([C@H](C[C@H]([C@@H]1/C=C/[C@H](C/C=C\CC)O)O)O)C/C=C\CCCC([O-])=O
Compound: prostaglandin A3(1-)
SMILES: [C@@H]1(C(C=C[C@@H]1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC(=O)[O-]
Compound: 13,14-dihydro-Delta(12)-prostaglandin J2(1-)
SMILES: C1=CC(/C(/[C@H]1C/C=C\CCCC([O-])=O)=C/C[C@H](CCCCC)O)=O
Compound: prostaglandin B3(1-)
SMILES: C=1(C(CCC1/C=C/[C@H](C/C=C\CC)O)=O)C/C=C\CCCC([O-])=O
Compound: 1-pentyl-3-(3-O-sulfo-beta-D-galactosyl)-sn-glycerol
SMILES: O(C[C@@H](COCCCCC)O)[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)OS(O)(=O)=O)CO
Compound: dTDP-alpha-L-rhamnose
SMILES: [C@@H]1(N2C(NC(C(=C2)C)=O)=O)O[C@@H]([C@H](C1)O)COP(OP(O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)(=O)O)(=O)O
Compound: N-acetylalliin
SMILES: [S@@](C[C@@H](C(O)=O)NC(=O)C)(CC=C)=O
Compound: N-acetylalliin(1-)
SMILES: [S@@](C[C@@H](C([O-])=O)NC(=O)C)(CC=C)=O
Compound: 20-oxoleukotriene E4(1-)
SMILES: C(/C=C\CCCCC=O)\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]
Compound: 20,20,20-trihydroxyleukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)(O)O
Compound: S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteine
SMILES: C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C(O)=O)NC(=O)C
Compound: 12,20-dioxoleukotriene B4(1-)
SMILES: C(C(/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)=O)/C=C\CCCCC=O
Compound: 20,20-dihydroxyleukotriene B4(1-)
SMILES: C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC(O)O
Compound: S-(5-acetamido-2-hydroxyphenyl)-N-acetyl-L-cysteinate
SMILES: C=1(C=C(C=CC1O)NC(=O)C)SC[C@@H](C([O-])=O)NC(=O)C
Compound: 20-carboxyleukotriene E4(2-)
SMILES: C(/C=C\CCCCC(=O)[O-])/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)[O-]
Compound: 11,12-dihydro-12-oxoleukotriene C4(2-)
SMILES: C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@@H](O)CCCC(=O)[O-]
Compound: 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-)
SMILES: C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)[O-]
Compound: 6-oxoprostaglandin F1alpha(1-)
SMILES: [C@H]1([C@@H](CC(CCCCC(=O)[O-])=O)[C@H](C[C@H]1O)O)/C=C/[C@H](CCCCC)O
Compound: 6-O-(2-aminoethylphosphono)-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)-D-myo-inositol
SMILES: [C@@H]1([C@H]([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[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(OCCN)(=O)O)O)O)O)O)O)O)O)N)O)O)O
Compound: (2E)-dec-2-enal
SMILES: C(CCCCCC)/C=C/C=O
Compound: 1-alpha-linolenoyl-sn-glycero-3-phosphocholine
SMILES: [C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: (3E)-3-nonen-2-one
SMILES: CCCCC/C=C/C(C)=O
Compound: desmethylnaproxen sulfate
SMILES: C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)OS(O)(=O)=O
Compound: guaiacol sulfate
SMILES: C=1C=CC=C(C1OC)OS(O)(=O)=O
Compound: 26-hydroxybrassinolide
SMILES: C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)CO)C)O)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]
Compound: firefly sulfoluciferin
SMILES: C=12C(=CC(=CC1)OS(O)(=O)=O)SC(=N2)C3=N[C@H](CS3)C(=O)O
Compound: guaiacol sulfate(1-)
SMILES: C=1C=CC=C(C1OC)OS([O-])(=O)=O
Compound: 5alpha-pregnane-3,20beta-diol disulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS(O)(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS(O)(=O)=O)C)[H])C)[H])C
Compound: 5alpha-pregnane-3,20beta-diol disulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)OS([O-])(=O)=O)[H])[H])(CC[C@]4([H])[C@H](OS([O-])(=O)=O)C)[H])C)[H])C
Compound: brassinolide 23-O-alpha-D-glucoside
SMILES: C1[C@]2([C@]3([H])COC([C@@]4([C@@]([C@]3(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])(C[C@H]([C@H](C4)O)O)C)[H])=O)[H]
Compound: pyroglutamine
SMILES: C1(NC(C(CC1)N)=O)=O
Compound: pyroglutamine(1+)
SMILES: C1(NC(C(CC1)[NH3+])=O)=O
Compound: castasterone 23-O-alpha-D-glucoside
SMILES: C1[C@]2([C@]3([C@@]([C@@]4([C@](C[C@@H]([C@@H](C4)O)O)(C(C3)=O)[H])C)(CC[C@@]2([C@](C1)([C@@H]([C@H]([C@@H]([C@H](C(C)C)C)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C)[H])C)[H])[H])[H]
Compound: desmethylnaproxen
SMILES: C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)O)C)O
Compound: 7-(alpha-D-glucosyl)dihydrozeatin
SMILES: N=1C=2C(N(C1)[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(NCCC(CO)C)N=CN2
Compound: hydantoin-5-propionate
SMILES: C1(NC(C(N1)CCC(=O)[O-])=O)=O
Compound: dihydrozeatin-9-N-glucoside-O-glucoside
SMILES: [C@H]1([C@H]([C@H](O)[C@H](O[C@@H]1OCC(CCNC2=C3N=CN([C@H]4O[C@H](CO)[C@H]([C@@H]([C@H]4O)O)O)C3=NC=N2)C)CO)O)O
Compound: gibberellin A110
SMILES: C=C1C[C@@]23C[C@H]1CC[C@]3([C@@]4(C[C@@H](C[C@@]([C@]4([C@@H]2C(=O)O)[H])(C)C(O)=O)O)C)[H]
Compound: gibberellin A98
SMILES: [C@@]12([C@@]3([C@@](C[C@@H](C1)O)([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])COC2=O)[H])C
Compound: desmethylnaproxen(1-)
SMILES: C1=CC(=CC2=C1C=C(C=C2)[C@@H](C(=O)[O-])C)O
Compound: N-(indole-3-acetyl)-L-aspartate(2-)
SMILES: O=C([O-])[C@@H](NC(CC1=CNC2=CC=CC=C12)=O)CC(=O)[O-]
Compound: 1-oleoyl-3-linoleoylglycerol
SMILES: C(OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)C(COC(CCCCCCC/C=C\CCCCCCCC)=O)O
Compound: 4'-methyl-2,2'-bipyridine-4-carboxaldehyde
SMILES: N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C([H])=O
Compound: 4-methyl-2,2'-bipyridine-4'-carboxylic acid
SMILES: N1=C(C2=NC=CC(=C2)C)C=C(C=C1)C(O)=O
Compound: 3-methyl-4-[(4'-methyl[2,2'-bipyridin]-4-yl)imino]but-2-en-2-amine
SMILES: N1=C(C2=NC=CC(=C2)C)C=C(C=C1)N=CC(=C(N)C)C
Compound: [(ppy)2Ir(mbpy-monoacid)]Cl
SMILES: [Cl-].CC1=CC=[N]2C(=C1)C1=CC(=CC=[N]1[Ir]2123C4=CC=CC=C4C4=CC=CC=[N]14)C(O)=O.C1=CC=C2C(=C1)C1=CC=CC=[N]31
Compound: [(ppy)2Ir(dmn)]Cl
SMILES: [Cl-].C1=C2C(=CC=C1)C=3N(=CC=CC3)[Ir]245(N6=CC=C(C=C6C=7N4=CC=C(C7)/C=N/C(=C(/C)\N)/C)C)N8=CC=CC=C8C9=CC=CC=C95
Compound: alpha-D-Gal-(1->3)-alpha-D-GlcNAc-diphospho-ditrans,octacis-undecaprenol(2-)
SMILES: O(P(OP(O[C@H]1O[C@@H]([C@H]([C@@H]([C@H]1NC(=O)C)O[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C
Compound: 3-(2-methylthioethyl)malate(2-)
SMILES: C(C(C([O-])=O)O)(CCSC)C(=O)[O-]
Compound: 2-(2-methylthio)ethylmaleate(2-)
SMILES: C(=C/C([O-])=O)(\CCSC)/C(=O)[O-]
Compound: 2-(2-methylthio)propylmaleate(2-)
SMILES: C(=C/C([O-])=O)(\CCCSC)/C(=O)[O-]
Compound: 3-(3-methylthio)propylmalate(2-)
SMILES: C(C(C([O-])=O)O)(CCCSC)C(=O)[O-]
Compound: 2-methoxyacetaminophen sulfate(1-)
SMILES: C=1(OS([O-])(=O)=O)C=CC(=C(C1)OC)NC(C)=O
Compound: beta-D-GalpNAc-(1->4)-[alpha-Neup5Gc-(2->3)]-beta-D-Galp
SMILES: O[C@@H]([C@H]([C@]1([C@@H]([C@H](C[C@@](O1)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)NC(C)=O)CO)O)O)O)NC(C)=O)[H])O)CO
Compound: etiocholanolone 3-glucuronide
SMILES: C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(O)=O)O)O)O)C)[H])[H])[H]
Compound: etiocholanolone 3-glucuronide(1-)
SMILES: C1[C@]2([C@]([C@]3([C@@](C(CC3)=O)(C1)C)[H])(CC[C@]4([C@@]2(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C([O-])=O)O)O)O)C)[H])[H])[H]
Compound: ferulic acid 4-sulfate
SMILES: C(/C=C/C1=CC(=C(C=C1)OS(O)(=O)=O)OC)(O)=O
Compound: 3-hydroxyoctanoate
SMILES: CCCCCC(CC(=O)[O-])O
Compound: 2-hydroxyoctanoate
SMILES: OC(CCCCCC)C([O-])=O
Compound: 2-[(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine
SMILES: OC[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCC
Compound: N-(indole-3-acetyl)glutamate(2-)
SMILES: O=C([O-])C(NC(CC1=CNC2=CC=CC=C12)=O)CCC(=O)[O-]
Compound: 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C(O)=O
Compound: 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronate
SMILES: O1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@]3([C@]([C@]4([C@](CC3)([C@@]5([C@](C[C@@H](CC5)O)(CC4)[H])C)[H])[H])(CC2)[H])C)O)O)O)C([O-])=O
Compound: N-acetyl-L-alaninate
SMILES: O=C([O-])[C@@H](NC(=O)C)C
Compound: N-(indole-3-acetyl)leucine
SMILES: O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC(C)C
Compound: dopamine 3-O-sulfate zwitterion
SMILES: [O-]S(OC1=C(C=CC(=C1)CC[NH3+])O)(=O)=O
Compound: N-(indole-3-acetyl)phenylalanine
SMILES: O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC=3C=CC=CC3
Compound: dopamine 4-O-sulfate zwitterion
SMILES: C=1(C(=CC(=CC1)CC[NH3+])O)OS([O-])(=O)=O
Compound: tyramine sulfate
SMILES: C=1(C=CC(=CC1)CCN)OS(O)(=O)=O
Compound: tyramine sulfate zwitterion
SMILES: C=1(C=CC(=CC1)CC[NH3+])OS([O-])(=O)=O
Compound: methyl-4-hydroxybenzoate O-sulfate
SMILES: C=1(C=CC(=CC1)C(OC)=O)OS(O)(=O)=O
Compound: methyl-4-hydroxybenzoate O-sulfate(1-)
SMILES: C=1(C=CC(=CC1)C(OC)=O)OS([O-])(=O)=O
Compound: N-formyl-L-phenylalanine
SMILES: [H]C(N[C@@H](CC1=CC=CC=C1)C(O)=O)=O
Compound: N-formyl-L-phenylalaninate
SMILES: [H]C(N[C@@H](CC1=CC=CC=C1)C([O-])=O)=O
Compound: FX1
SMILES: O=C/1NC=2C(\C1=C/3\SC(N(C3=O)CCC(=O)O)=S)=CC(=CC2)Cl
Compound: L-lysine zwitterion
SMILES: [O-]C([C@H](CCCCN)[NH3+])=O
Compound: 4-hydroxychlorothalonil
SMILES: C1(=C(C(=C(C(=C1Cl)Cl)O)C#N)Cl)C#N
Compound: (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate
SMILES: C1(\C=C\C=C\C=C/C=C/[C@H](C/C=C\CC)O)C(C/C=C\CCC([O-])=O)O1
Compound: 4-vinylguaiacol sulfate
SMILES: C=1C(=CC=C(C1OC)OS(O)(=O)=O)C=C
Compound: S-methylcysteine zwitterion
SMILES: [C@H](CSC)(C([O-])=O)[NH3+]
Compound: 4-vinylguaiacol sulfate(1-)
SMILES: C=1C(=CC=C(C1OC)OS([O-])(=O)=O)C=C
Compound: 2-methoxyresorcinol sulfate
SMILES: C=1(C=CC=C(C1OC)OS(O)(=O)=O)O
Compound: N-acetyl-L-threoninate
SMILES: O=C([O-])[C@@H](NC(=O)C)[C@H](O)C
Compound: 2-methoxyresorcinol sulfate(1-)
SMILES: C=1(C=CC=C(C1OC)OS([O-])(=O)=O)O
Compound: thiocyclam(1+)
SMILES: S1SSCC(C1)[NH+](C)C
Compound: thiocyclam oxalate
SMILES: S1SSCC(C1)N(C)C.C(C(=O)O)(=O)O
Compound: thiocyclam hydrochloride
SMILES: S1SSCC(C1)N(C)C.Cl
Compound: 1-octanoyl-3-(beta-D-galactosyl)-sn-glycerol
SMILES: O1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC[C@@H](COC(CCCCCCC)=O)O)O)O)O)CO
Compound: 3-hydroxypyridine sulfate
SMILES: C=1C=NC=C(C1)OS(O)(=O)=O
Compound: 3-hydroxypyridine sulfate(1-)
SMILES: C=1C=NC=C(C1)OS([O-])(=O)=O
Compound: N-(indole-3-acetyl)valine
SMILES: O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)C(C)C
Compound: 2-acetamidophenol sulfate
SMILES: C=1C=CC=C(C1NC(C)=O)OS(O)(=O)=O
Compound: 2-acetamidophenol sulfate(1-)
SMILES: C=1C=CC=C(C1NC(C)=O)OS([O-])(=O)=O
Compound: D-glucosyl salicylate
SMILES: O1[C@@H]([C@H]([C@@H]([C@H](C1OC(C=2C(=CC=CC2)O)=O)O)O)O)CO
Compound: umbelliferone sulfate
SMILES: OS(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O
Compound: umbelliferone sulfate(1-)
SMILES: [O-]S(OC=1C=C2OC(C=CC2=CC1)=O)(=O)=O
Compound: 6-hydroxyindole sulfate
SMILES: O(S(O)(=O)=O)C=1C=C2C(=CC1)C=CN2
Compound: 6-hydroxyindole sulfate(1-)
SMILES: O(S([O-])(=O)=O)C=1C=C2C(=CC1)C=CN2
Compound: eugenol sulfate
SMILES: OS(OC=1C=CC(=CC1OC)CC=C)(=O)=O
Compound: eugenol sulfate(1-)
SMILES: [O-]S(OC=1C=CC(=CC1OC)CC=C)(=O)=O
Compound: 2'-alpha-mannosyl-L-tryptophan zwitterion
SMILES: O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1CO)O)O)O)C2=C(C3=C(N2)C=CC=C3)C[C@@H](C(=O)[O-])[NH3+]
Compound: O(4')-sulfo-L-tyrosinate(1-)
SMILES: O=C([O-])[C@@H]([NH3+])CC=1C=CC(=CC1)OS([O-])(=O)=O
Compound: 5-hydroxylysinium
SMILES: C(=O)(C([NH3+])CCC(C[NH3+])O)[O-]
Compound: p-tolyl beta-D-glucuronide(1-)
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)C)C([O-])=O
Compound: 2-hydroxy-4-methylvalerate
SMILES: C(C(C([O-])=O)O)C(C)C
Compound: N-hexanoylglycinate
SMILES: N(CC([O-])=O)C(CCCCC)=O
Compound: thioproline zwitterion
SMILES: C(C1[NH2+]CSC1)(=O)[O-]
Compound: N-acetyl-L-tyrosinate
SMILES: C([C@H](CC1=CC=C(C=C1)O)NC(C)=O)(=O)[O-]
Compound: 5'-GUAUGCAUAGGC-3' RNA fragment
SMILES: OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C(NC(C=C5)=O)=O)[C@@H]([C@@H]4OP(OC[C@H]6O[C@@H](N7C8=NC=NC(=C8N=C7)N)[C@@H]([C@@H]6OP(OC[C@H]9O[C@@H](N%10C(NC(C=C%10)=O)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C=%13N=C(NC(C%13N=C%12)=O)N)[C@@H]([C@@H]%11OP(OC[C@H]%14O[C@@H](N%15C(N=C(C=C%15)N)=O)[C@@H]([C@@H]%14OP(OC[C@H]%16O[C@@H](N%17C%18=NC=NC(=C%18N=C%17)N)[C@@H]([C@@H]%16OP(OC[C@H]%19O[C@@H](N%20C(NC(C=C%20)=O)=O)[C@@H]([C@@H]%19OP(OC[C@H]%21O[C@@H](N%22C%23=NC=NC(=C%23N=C%22)N)[C@@H]([C@@H]%21OP(OC[C@H]%24O[C@@H](N%25C=%26N=C(NC(C%26N=C%25)=O)N)[C@@H]([C@@H]%24OP(OC[C@H]%27O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]([C@@H]%27OP(OC[C@H]%30O[C@@H](N%31C(N=C(C=C%31)N)=O)[C@@H]([C@@H]%30O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O
Compound: isoeugenol sulfate
SMILES: OS(OC=1C=CC(=CC1OC)C=CC)(=O)=O
Compound: isoeugenol sulfate(1-)
SMILES: [O-]S(OC=1C=CC(=CC1OC)C=CC)(=O)=O
Compound: 1-[(9Z)-hexadecenoyl]glycerol
SMILES: OCC(COC(=O)CCCCCCC/C=C\CCCCCC)O
Compound: leukotriene C3(2-)
SMILES: C(\C=C/C=C/C=C/[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])CCCCCCC
Compound: chlortetracycline(1-)
SMILES: C1=CC(=C2C(=C1Cl)[C@@]([C@@]3(C(C2=O)=C([C@]4([C@@](C3)([C@@H](C(=C(C4=O)C(N)=O)[O-])[NH+](C)C)[H])O)O)[H])(C)O)[O-]
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCC[NH3+])[O-])OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 3'-Demethoxypiplartine
SMILES: COc1ccc(\C=C\C(=O)N2CCCCC2=O)cc1OC
Compound: 1-stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine
SMILES: C(CCCCCCCCCC)CCCCCCC(=O)OC[C@H](COP(=O)(OCCN)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O
Compound: leukotriene D3(1-)
SMILES: C(/C=C\C=C\C=C\[C@H]([C@@H](O)CCCC(=O)[O-])SC[C@H]([NH3+])C(=O)NCC(=O)[O-])CCCCCCC
Compound: N-cinnamoylglycinate
SMILES: C=1(C=CC=CC1)/C=C/C(NCC([O-])=O)=O
Compound: 1-octadecanoyl-2-arachidonoyl-sn-glycero-3-phospho-D-myo-inositol(1-)
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)O)O)O)O)[O-]
Compound: m-hydroxyhippurate
SMILES: OC=1C=C(C(=O)NCC([O-])=O)C=CC1
Compound: 1-methylhistidine zwitterion
SMILES: [O-]C(=O)C([NH3+])CC=1N=CN(C1)C
Compound: 3-methylhistidine zwitterion
SMILES: [O-]C(=O)C([NH3+])CC=1N(C=NC1)C
Compound: N-isobutyrylglycinate
SMILES: C(CNC(=O)C(C)C)(=O)[O-]
Compound: N-isovalerylglycinate
SMILES: C(CNC(=O)CC(C)C)(=O)[O-]
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)OCCN)O)O)O)O)O)O)O)O
Compound: p-hydroxyhippurate
SMILES: C=1C=C(C=CC1C(NCC([O-])=O)=O)O
Compound: 1-(1Z-hexadecenyl)-2-oleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC
Compound: Val-Gly zwitterion
SMILES: C(=O)([C@@H]([NH3+])C(C)C)NCC(=O)[O-]
Compound: 1-pentadecanoyl-2-linoleoyl-sn-glycero-3-phosphocholine
SMILES: O([C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: leukotriene F4(2-)
SMILES: C([C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C([O-])=O)S[C@H](\C=C\C=C\C=C/C/C=C\CCCCC)[C@@H](O)CCCC(=O)[O-]
Compound: triarathene
SMILES: S1C(=CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=C(C=C4)Cl
Compound: beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-[beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->6)]-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-(1->3)-beta-D-Glc-O[CH2]2NH2
SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O[C@@H]%13[C@H]([C@@H](O[C@@H]([C@H]%13O)CO)OCCN)O)O)O)O)O)O)O)O
Compound: valanimycin
SMILES: CC(C/[N+](=N/C(C(O)=O)=C)/[O-])C
Compound: gamma-Glu-Glu(2-)
SMILES: C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC([O-])=O)[O-]
Compound: 1-pentadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCC
Compound: 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphocholine
SMILES: C(CCCCCCC/C=C\CCCCCCCC)(=O)O[C@@H](COP(=O)(OCC[N+](C)(C)C)[O-])COC(=O)CCCCCCCCCCCCCCCC
Compound: gamma-Glu-Gln(1-)
SMILES: C(=O)([C@@H]([NH3+])CCC(=O)N[C@H](C(=O)[O-])CCC(N)=O)[O-]
Compound: mesoporphyrin IX
SMILES: C1=C2C(=C(C(N2)=CC3=NC(C(=C3C)CC)=CC=4NC(=C(C4C)CCC(=O)O)C=C5N=C1C(=C5CCC(=O)O)C)CC)C
Compound: 24-ethylcoprostanol
SMILES: [C@]1([C@@H](CCC(C(C)C)CC)C)([C@]2(CC[C@@]3([C@]4(CC[C@@H](C[C@]4(CC[C@]3([C@@]2(CC1)[H])[H])[H])O)C)[H])C)[H]
Compound: His-Ala zwitterion
SMILES: [NH3+][C@H](C(=O)N[C@H](C(=O)[O-])C)CC=1N=CNC1
Compound: D-lyxosylamine
SMILES: C1(OC[C@H]([C@@H]([C@@H]1O)O)O)N
Compound: methyl linolenate
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC
Compound: 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: [C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: oleonitrile
SMILES: C(\CCCCCCCC#N)=C\CCCCCCCC
Compound: stearonitrile
SMILES: C(CCCCCCCC#N)CCCCCCCCC
Compound: 1-palmitoyl-3-linoleoylglycerol
SMILES: C(OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)C(COC(CCCCCCCCCCCCCCC)=O)O
Compound: Ile-Gly zwitterion
SMILES: [NH3+][C@H](C(=O)NCC(=O)[O-])[C@@H](C)CC
Compound: gamma-Glu-Val(1-)
SMILES: C(=O)([C@H](CCC(=O)N[C@@H](C(C)C)C(=O)[O-])[NH3+])[O-]
Compound: (2,4-dichlorophenyl)(phenyl)pyrimidin-5-ylmethanol
SMILES: C(C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl
Compound: (R)-triarimol
SMILES: [C@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl
Compound: (S)-triarimol
SMILES: [C@@](C1=CN=CN=C1)(O)(C=2C=CC=CC2)C=3C=CC(=CC3Cl)Cl
Compound: 1-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: [C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCC)COP(OCC[NH3+])(=O)[O-]
Compound: 1-(1Z-hexadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: C(C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CC(O[C@@H](COP(=O)(OCC[NH3+])[O-])CO/C=C\CCCCCCCCCCCCCC)=O
Compound: S-allylcysteine zwitterion
SMILES: C=CCSC[C@@H](C([O-])=O)[NH3+]
Compound: 1-(1Z-hexadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]
Compound: florpyrauxifen
SMILES: N1=C(C(=C(C(=C1C(=O)O)Cl)N)F)C2=CC=C(C(=C2F)OC)Cl
Compound: florpyrauxifen-benzyl
SMILES: N1=C(C(=C(C(=C1C(=O)OCC=2C=CC=CC2)Cl)N)F)C3=CC=C(C(=C3F)OC)Cl
Compound: 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCCN)O
Compound: 1-hexadecanoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O)(=O)(OCC[NH3+])[O-]
Compound: 1-[(7Z,10Z,13Z,16Z)-docosatetraenoyl]-sn-glycero-3-phosphocholine
SMILES: C(C[N+](C)(C)C)OP(=O)([O-])OC[C@H](O)COC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: Leu-Gly zwitterion
SMILES: [NH3+][C@H](C(=O)NCC(=O)[O-])CC(C)C
Compound: Pro-Ala zwitterion
SMILES: [C@@H](NC([C@H]1[NH2+]CCC1)=O)(C(=O)[O-])C
Compound: 2-aminooctanoic acid zwitterion
SMILES: C(=O)([O-])C(CCCCCC)[NH3+]
Compound: hyocholate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H]([C@@H]([C@@]2(C[C@@H](C1)O)[H])O)O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)[H])C
Compound: 1-(1Z-octadecenyl)-sn-glycero-3-phosphocholine
SMILES: [C@@H](CO/C=C\CCCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O
Compound: thymol sulfate(1-)
SMILES: C1(=C(C=C(C)C=C1)OS([O-])(=O)=O)C(C)C
Compound: 1-(1Z-octadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphocholine
SMILES: [C@@H](OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O)(CO/C=C\CCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)(=O)[O-]
Compound: N-(2-furoyl)glycinate
SMILES: O1C=CC=C1C(NCC([O-])=O)=O
Compound: glycitein 4'-O-glucuronide
SMILES: O(C1=C(C=C2OC=C(C(=O)C2=C1)C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=C3)O)C
Compound: 3-O-methyldopa zwitterion
SMILES: O=C([O-])[C@@H]([NH3+])CC=1C=C(C(=CC1)O)OC
Compound: 1-(1Z-hexadecenyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine
SMILES: [C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCC)=O
Compound: p-cresol sulfate(1-)
SMILES: C=1(C=CC(OS([O-])(=O)=O)=CC1)C
Compound: 1-(1Z-hexadecenyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine
SMILES: [C@@H](CO/C=C\CCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])OC(CCCCCCCCCCCCCCC)=O
Compound: glyphosate(1-)
SMILES: O=C([O-])C[NH2+]CP(=O)(O)[O-]
Compound: (aminomethyl)phosphonate(1-)
SMILES: [NH3+]CP(=O)([O-])[O-]
Compound: 1-(1Z-octadecenyl)-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: P(OC[C@@H](CO/C=C\CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(=O)(OCC[NH3+])[O-]
Compound: 4-vinylphenol sulfate(1-)
SMILES: C=1(C=CC(OS([O-])(=O)=O)=CC1)C=C
Compound: hexadecanoylcholine
SMILES: C(CCCCCCCCCCCCC(OCC[N+](C)(C)C)=O)CC
Compound: glycodeoxycholic acid 3-sulfate
SMILES: C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS(O)(=O)=O)[H])[H])(CC[C@@]4([C@@H](CCC(NCC(O)=O)=O)C)[H])[H])C)O)[H])C
Compound: 2-isopropyl-4-methylthiazole
SMILES: N1=C(SC=C1C)C(C)C
Compound: 4-ethylphenyl sulfate(1-)
SMILES: C=1C=C(C=CC1OS([O-])(=O)=O)CC
Compound: 2-isobutylthiazole
SMILES: N1=C(SC=C1)CC(C)C
Compound: 5-bromotryptophan
SMILES: C1(=CNC2=C1C=C(C=C2)Br)CC(C(O)=O)N
Compound: 4-(acetylamino)-3-hydroxyphenyl sulfate
SMILES: C=1(OS([O-])(=O)=O)C=CC(=C(C1)O)NC(C)=O
Compound: 5-bromotryptophan zwitterion
SMILES: C1(=CNC2=C1C=C(C=C2)Br)CC(C([O-])=O)[NH3+]
Compound: catechol beta-D-glucuronide
SMILES: C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O
Compound: gamma-Glu-Met(1-)
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CCSC)[O-]
Compound: catechol beta-D-glucuronide(1-)
SMILES: C=1C=CC=C(C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C([O-])=O)O)O)O
Compound: gamma-Glu-Phe(1-)
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC=CC1)[O-]
Compound: oleoylcholine
SMILES: CCCCCCCC/C=C\CCCCCCCC(OCC[N+](C)(C)C)=O
Compound: arachidonoylcholine
SMILES: C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC[N+](C)(C)C)=O
Compound: 21-hydroxypregnenolone disulfate
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS(O)(=O)=O)[H])[H])(C(COS(O)(=O)=O)=O)[H])[H])C
Compound: desmethylanhydrotetracycline zwitterion
SMILES: [C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH2+]C)[O-])=O)O)[H]
Compound: 4-amino-4-de(dimethylamino)anhydrotetracycline zwitterion
SMILES: [C@@]12([C@](C(C3=C(C=4C(=CC=CC4C(=C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2[NH3+])[O-])=O)O)[H]
Compound: 21-hydroxypregnenolone disulfate(2-)
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(COS([O-])(=O)=O)=O)[H])[H])C
Compound: 3-(3-sulfooxyphenyl)propanoate(2-)
SMILES: C(CC=1C=C(C=CC1)OS([O-])(=O)=O)C([O-])=O
Compound: ethyl 4-hydroxybenzoate sulfate
SMILES: O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CC
Compound: ethyl 4-hydroxybenzoate sulfate(1-)
SMILES: O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CC
Compound: propyl 4-hydroxybenzoate sulfate
SMILES: O(C(C=1C=CC(=CC1)OS(O)(=O)=O)=O)CCC
Compound: propyl 4-hydroxybenzoate sulfate(1-)
SMILES: O(C(C=1C=CC(=CC1)OS([O-])(=O)=O)=O)CCC
Compound: 3-methoxytyramine sulfate
SMILES: C(CC=1C=C(C(=CC1)OS(O)(=O)=O)OC)N
Compound: 3-methoxytyramine sulfate zwitterion
SMILES: C(CC=1C=C(C(=CC1)OS([O-])(=O)=O)OC)[NH3+]
Compound: N-acetyl-L-valinate
SMILES: O=C([O-])[C@@H](NC(=O)C)C(C)C
Compound: L-gamma-Glu-L-Thr(1-)
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])[C@H](O)C)[O-]
Compound: rhamnacene
SMILES: COC1=CC(O)=C2C(=O)C(O)=C(OC2=C1)C1=CC(OC)=C(O)C=C1
Compound: gamma-Glu-Tyr(1-)
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)[O-])[NH3+])CC=1C=CC(=CC1)O)[O-]
Compound: naphthalene-1,2,4,8-tetrol
SMILES: OC=1C2=C(C(=CC=C2)O)C(=C(C1)O)O
Compound: gamma-Glu-Ile(1-)
SMILES: C(=O)(CC[C@@H](C(=O)[O-])[NH3+])N[C@H](C([O-])=O)[C@H](CC)C
Compound: epiandrosterone sulfate(1-)
SMILES: C1[C@@]2([C@@]([C@@]3([C@](C[C@@H](OS([O-])(=O)=O)CC3)(C1)[H])C)(CC[C@@]4(C(CC[C@@]24[H])=O)C)[H])[H]
Compound: N-(indol-3-ylacetyl)glutaminate
SMILES: O=C([O-])C(NC(=O)CC=1C=2C=CC=CC2NC1)CCC(=O)N
Compound: 1-[(9Z,12Z)-heptadecadienoyl]-sn-glycero-3-phosphocholine
SMILES: CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
Compound: 1-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion
SMILES: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)C[C@H](COP(OCC[NH3+])(=O)[O-])O
Compound: Pro-Hyp zwitterion
SMILES: O[C@@H]1C[C@H](N(C1)C(=O)[C@H]2[NH2+]CCC2)C([O-])=O
Compound: 1-[(7Z,10Z,13Z,16Z,19Z)-docosapentaenoyl]-sn-glycero-3-phosphocholine
SMILES: O(C[C@H](COP(OCC[N+](C)(C)C)(=O)[O-])O)C(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: N-acetyl-L-isoleucinate
SMILES: [O-]C([C@H]([C@H](CC)C)NC(=O)C)=O
Compound: 10-heptadecenoate
SMILES: C([O-])(=O)CCCCCCCCC(=C(CCCCCC)[H])[H]
Compound: acetyltaurine(1-)
SMILES: C(CS([O-])(=O)=O)NC(C)=O
Compound: 2-hydroxyhexanoate
SMILES: OC(CCCC)C([O-])=O
Compound: pyroglutamylglutaminate
SMILES: C([C@H]1NC(CC1)=O)(=O)N[C@H](C([O-])=O)CCC(=O)N
Compound: caffeic acid 3-sulfate(2-)
SMILES: O(C=1C=C(/C=C/C([O-])=O)C=CC1O)S([O-])(=O)=O
Compound: (E)-dodec-2-enal
SMILES: C(CCCCCCCC)/C=C/C=O
Compound: 17alpha-hydroxypregnenolone 3-sulfate(1-)
SMILES: C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(C)=O)O)[H])C
Compound: N-methylproline zwitterion
SMILES: [C@H]1(CCC[NH+]1C)C([O-])=O
Compound: homovanillate
SMILES: C1=C(C(=CC(=C1)CC([O-])=O)OC)O
Compound: cholesteryl nonadecanoate
SMILES: C(CCCCCCCC)CCCCCCCCCC(O[C@@H]1CC=2[C@]([C@]3(CC[C@]4([C@]([C@@]3(CC2)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])(C)CC1)=O
Compound: N-acetyltryptophanate
SMILES: C(C([O-])=O)(NC(C)=O)CC=1C2=CC=CC=C2NC1
Compound: L-gamma-Glu-L-Thr
SMILES: C(=O)([C@@H](NC(=O)CC[C@@H](C(=O)O)N)[C@H](O)C)O
Compound: drilodefensin 1
SMILES: O1C(=CC(=C1CCCCCC)S(O)(=O)=O)CC
Compound: Cutin-1
SMILES: P(=CC(NC(N)=O)=O)(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3
Compound: dihydroferulate
SMILES: C=1(C=C(C(=CC1)O)OC)CCC(=O)[O-]
Compound: epsilon-(gamma-glutamyl)lysine dizwitterion
SMILES: O=C(CC[C@H]([NH3+])C([O-])=O)NCCCC[C@H]([NH3+])C([O-])=O
Compound: nigragillin
SMILES: C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=C/C)=O
Compound: nigerazine B
SMILES: C1N([C@@H](CN([C@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O
Compound: nigerazine A
SMILES: C1N([C@@H](CN([C@@H]1C)C)C)C(/C=C/C=2C=CC=CC2)=O
Compound: aurasperone B
SMILES: C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(CC(O6)(C)O)=O)OC)OC
Compound: fonsecinone C
SMILES: C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC
Compound: fonsecinone B
SMILES: C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(CC(O3)(C)O)=O)C=4C(=C5C(=CC4OC)C=C6C(=C5O)C(C=C(O6)C)=O)OC)OC
Compound: fonsecinone A
SMILES: C=1(C2=C(C=C(C1)OC)C(=C3C(=C2O)C(C=C(O3)C)=O)C=4C(=C5C(=CC4OC)C=C(C6=C5OC(=CC6=O)C)O)OC)OC
Compound: aurasperone A
SMILES: O1C2=C(C3=C(OC)C=4C(C=C3OC)=CC=5OC(=CC(=O)C5C4O)C)C6=C(C(O)=C2C(=O)C=C1C)C(OC)=CC(OC)=C6
Compound: asperpyrone B
SMILES: O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC(O)=C6C5OC(=CC6=O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC
Compound: asperpyrone C
SMILES: O1C=2C3=C(C(C4=C(OC)C=5C(C=C4OC)=CC=6OC(=CC(=O)C6C5O)C)=C(O)C2C(=O)C=C1C)C=C(OC)C=C3OC
Compound: YWA1
SMILES: C=1(C=2C(C=C(C1)O)=CC3=C(C2O)C(CC(O3)(O)C)=O)O
Compound: 1-(2,4-dichlorophenyl)-5-methyl-4,5-dihydro-1H-pyrazole-3,5-dicarboxylic acid
SMILES: C1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C
Compound: (R)-mefenpyr
SMILES: [C@@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C
Compound: (S)-mefenpyr
SMILES: [C@]1(N(N=C(C1)C(=O)O)C=2C=CC(=CC2Cl)Cl)(C(O)=O)C