MonarchInit/C3PO huggingface dataset:
Compound: 2-[3-(Trifluoromethyl)phenoxy]acetonitrile
SMILES: FC(F)(F)C1=CC(OCC#N)=CC=C1
Compound: 3-[3-(Trifluoromethyl)phenyl]-1H-pyrazol-5-ylamine
SMILES: FC(F)(F)C=1C=C(C=2NN=C(N)C2)C=CC1
Compound: 5-(Tert-butyl)-2-methyl-3-furoic acid
SMILES: O1C(C(C)(C)C)=CC(=C1C)C(O)=O
Compound: 6-(2-Thienyl)-2,3,4,5-tetrahydropyridazin-3-one
SMILES: S1C(C2=NNC(=O)CC2)=CC=C1
Compound: 1-[3-(Trifluoromethyl)phenyl]pyrrolidin-2-one
SMILES: FC(F)(F)C1=CC(N2CCCC2=O)=CC=C1
Compound: 5-[4-(Trifluoromethyl)anilino]-2,3-dihydro-1,3,4-thiadiazole-2-thione
SMILES: S1C(NC2=CC=C(C=C2)C(F)(F)F)=NNC1=S
Compound: 4-(Tert-butyl)pyridine
SMILES: N1=CC=C(C(C)(C)C)C=C1
Compound: 5-(Tert-butyl)-1,3,5-triazinane-2-thione
SMILES: S=C1NCN(C(C)(C)C)CN1
Compound: 1-{2-[4-(Trifluoromethoxy)phenyl]-1,3-thiazol-4-yl}ethan-1-one
SMILES: S1C(=NC(=C1)C(=O)C)C2=CC=C(OC(F)(F)F)C=C2
Compound: 3,4,6,7-Tetrahydroacridine-1,8(2H,5H)-dione
SMILES: O=C1C=2C(=NC=3CCCC(=O)C3C2)CCC1
Compound: 5-[(2-Thienylmethyl)amino]-2,3-dihydro-1,3,4-thiadiazole-2-thione
SMILES: S1C(CNC=2SC(=S)NN2)=CC=C1
Compound: 5-[3-(Trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILES: FC(F)(F)C=1C=C(C2CC(=O)CC(=O)C2)C=CC1
Compound: Thiophene-3-carbothioamide
SMILES: S1C=C(C=C1)C(=S)N
Compound: 2-Thioxotetrahydro-1,3-oxazole
SMILES: S=C1OCCN1
Compound: 18-hydroxydeoxycorticosterone
SMILES: C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)CO)[H])(CCC2=CC(C1)=O)[H])[H])C
Compound: 19-hydroxy-11-deoxycorticosterone
SMILES: C1[C@@]2([C@@]3([C@]([C@]4([C@](CC3)([C@H](CC4)C(CO)=O)C)[H])(CCC2=CC(C1)=O)[H])[H])CO
Compound: Ianthelline
SMILES: BrC1=CC(C/C(=N\O)/C(=O)NCCC=2NC(=NC2)N)=CC(Br)=C1OC
Compound: 8,9-dihydrobarettin
SMILES: BrC1=CC=2NC=C(CC3NC(=O)[C@H](NC3=O)CCCN=C(N)N)C2C=C1
Compound: uranidine
SMILES: OC1=CNC2=C(O)C=CC(O)=C2C1=O
Compound: 2-hydroxyindole
SMILES: OC=1NC=2C(C1)=CC=CC2
Compound: O,O-Diethyl thiophosphate (potassium salt)
SMILES: [K+].S=P(OCC)(OCC)[O-]
Compound: 1-Propanesulfonic acid, 3-(trimethylsilyl)- (sodium salt)
SMILES: S([O-])(=O)(=O)CCC[Si](C)(C)C.[Na+]
Compound: Methylmethionine iodide
SMILES: [I-].[S+](CC[C@H](N)C(O)=O)(C)C
Compound: 6-Methylpyridazin-3(2H)-one
SMILES: O=C1NN=C(C=C1)C
Compound: 2-(Methylthio)thiazolo[5,4-b]pyridine
SMILES: S1C=2N=CC=CC2N=C1SC
Compound: 5-methyl-2-methylsulfanyl-6-propyl-1H-pyrimidin-4-one
SMILES: S(C1=NC(CCC)=C(C(=O)N1)C)C
Compound: 3-Chlorophenoxyacetic acid
SMILES: ClC=1C=C(OCC(O)=O)C=CC1
Compound: 18-hydroxy-11-deoxycortisol
SMILES: C1[C@@]2([C@@]([C@@]3(C(C1)=CC(CC3)=O)C)(CC[C@@]4([C@@](CC[C@@]24[H])(O)C(CO)=O)CO)[H])[H]
Compound: 3-(5-hydroxyindol-3-yl)pyruvate
SMILES: OC1=CC=C2NC=C(CC(=O)C([O-])=O)C2=C1
Compound: Ala-Ala zwitterion
SMILES: C[C@H]([NH3+])C(=O)N[C@@H](C)C([O-])=O
Compound: 3b-hydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8b-olide
SMILES: ClC(C(O)(C(OC1C2(C(CC3OC(=O)C(=C13)C)CCC(O)C2C)C)=O)C)C
Compound: palmitoylstigmasterol
SMILES: C12CCC(C(C)/C=C/C(CC)C(C)C)C1(CCC3C4(C)CCC(CC4=CCC23)OC(=O)CCCCCCCCCCCCCCC)C
Compound: (Z)-oct-2-enal
SMILES: [H]C(=O)\C=C/CCCCC
Compound: gravacridonediol
SMILES: CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC(C1)C(C)(O)CO)C=C2O
Compound: 1-L-glutamo-2-N(6-)L-lysinohydrazine(2-)
SMILES: [NH3+][C@@H](CCCCNN[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O
Compound: (Z)-(indol-3-yl)-N-(sulfonatooxy)methanimidothioate
SMILES: C1=2C(=CNC1=CC=CC2)C\C(\[S-])=N\OS([O-])(=O)=O
Compound: Yhhu 3792
SMILES: Cl.COC1=CC(OC2=CC=CC3=C2C(N)=NC(NC2=CC=C(C=C2)C(C)C)=N3)=CC=C1
Compound: desferrioxamine B(1+)
SMILES: C(N(O)CCCCC[NH3+])(=O)CCC(NCCCCCN(C(=O)CCC(NCCCCCN(C(=O)C)O)=O)O)=O
Compound: (2E,4S)-4-hydroxypenten-2-al-5-phosphate(2-)
SMILES: O=C/C=C/[C@@H](COP([O-])(=O)[O-])O
Compound: 5-hydroxy-4-pentenoic acid d-lactone
SMILES: O1C(=O)CCC=C1
Compound: calmidazolium chloride
SMILES: [Cl-].ClC1=CC=C(C=C1)C(N1C=C[N+](CC(OCC2=C(Cl)C=C(Cl)C=C2)C2=CC=C(Cl)C=C2Cl)=C1)C1=CC=C(Cl)C=C1
Compound: 4-(4-hydroxybutoxy)-4-oxobutanoate
SMILES: [O-]C(CCC(OCCCCO)=O)=O
Compound: 1,2,3-cyclohexatriene
SMILES: C1CC=C=C=C1
Compound: gamma-D-glutamyl-meso-diaminopimelate(1-)
SMILES: [NH3+][C@@H](C([O-])=O)CCC(N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)=O
Compound: tat-BP(2-)
SMILES: O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C([O-])=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]
Compound: GlcNAc-1,6-anhMurNAc(1-)
SMILES: O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C([O-])=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]
Compound: GlcNAc-1,6-anhMurNAc-tripeptide(2-)
SMILES: O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]
Compound: GlcNAc-1,6-anhMurNAc-pentapeptide(2-)
SMILES: O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]
Compound: Gly-Gly-Gly zwitterion
SMILES: [NH3+]CC(=O)NCC(=O)NCC([O-])=O
Compound: O-glutamyl-N(6)-hydroxy-L-lysine zwitterion
SMILES: C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-]
Compound: (2S)-2-ammonio-6-[(2S)-2-ammonio-4-carboxylato-N-hydroxybutanamido]hexanoate
SMILES: C(=O)([C@@H]([NH3+])CCCCN(C([C@H](CCC([O-])=O)[NH3+])=O)O)[O-]
Compound: (S)-laudanosine(1+)
SMILES: [NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C
Compound: (S)-tetrahydropapaverine(1+)
SMILES: [NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC
Compound: 2-hydroxymethyl-3-pentylphenol
SMILES: CCCCCC1=C(CO)C(O)=CC=C1
Compound: (8S)-annullatin E
SMILES: C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O
Compound: (8S)-annullatin J
SMILES: C=1C(=C(C(=C(C1)[C@H](CCCC)O)CO)O)CC=C(C)C
Compound: (2S,9S)-annullatin H
SMILES: C=1C2=C(C(=C(C1)[C@H](CCCC)O)CO)O[C@@H](C2)C(C)(C)O
Compound: (2S,9S)-annullatin D
SMILES: C=1C2=C(C3=C(C1)[C@H](CCCC)OC3=O)O[C@@H](C2)C(C)(C)O
Compound: (2R,9S)-annullatin H
SMILES: C=1C2=C(C(=C(C1)[C@H](CCCC)O)CO)O[C@H](C2)C(C)(C)O
Compound: (2R)-annullatin F
SMILES: C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O
Compound: 8-decenal
SMILES: [H]C(=O)CCCCCCC([H])=C([H])C
Compound: cis-8-decenal
SMILES: [H]C(=O)CCCCCC\C=C/C
Compound: 2-hexylpyridine
SMILES: CCCCCCC1=NC=CC=C1
Compound: 4-formyl-2-methoxyphenyl L-menthyl glutarate
SMILES: [H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1
Compound: vanilpyruvate
SMILES: COC1=CC(CC(=O)C([O-])=O)=CC=C1O
Compound: 4-methylheptan-3-one
SMILES: CCCC(C)C(=O)CC
Compound: diethyl 2-sulfanylbutanedioate
SMILES: CCOC(=O)CC(S)C(=O)OCC
Compound: harmine-d3
SMILES: CC1=NC=CC2=C1NC1=C2C=CC(OC(C)(C)C)=C1
Compound: Asp-Met(1-)
SMILES: CSCC[C@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)C([O-])=O
Compound: N-(2-hydroxyphenyl)malonamic acid
SMILES: OC(=O)CC(=O)NC1=C(O)C=CC=C1
Compound: N-(2-hydroxyphenyl)malonamate
SMILES: C=1C=CC(=C(C1)NC(CC([O-])=O)=O)O
Compound: 6-methoxy-2-benzoxazolinone
SMILES: COC1=CC=C2NC(=O)OC2=C1
Compound: 2-amino-5-methoxyphenol
SMILES: COC1=CC(O)=C(N)C=C1
Compound: N-(2-hydroxy,5-methoxyphenyl)malonamate
SMILES: C=1C(=CC(=C(C1)NC(CC([O-])=O)=O)O)OC
Compound: spermidine-(butyl-(13)C4)
SMILES: NCCCN[13CH2][13CH2][13CH2][13CH2]N
Compound: 1,16-hexadecanediol
SMILES: OCCCCCCCCCCCCCCCCO
Compound: hydroxyhexadecanal
SMILES: OCCCCCCCCCCCCCCCC=O
Compound: Nithya_G_C1_2023
SMILES: C1(C(C1([H])[H])([H])[H])(N2C(=C(C(C3=C(C(=C(C(=C23)[H])N4C(C(N(C(C4([H])[H])([H])[H])[H])([H])[H])([H])[H])F)[H])=O)C(=O)OC(C5=C(C(=C(C(=C5[H])[H])[H])C([H])([H])[H])N(C6=C(C(=O)O[H])C(=C(C(=C6[H])[H])[H])[H])[H])([H])[H])[H])[H]
Compound: 3-Hydroxykynurenine glucoside
SMILES: C=1C(=C(C(=CC1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)N)C(C[C@H](C(=O)O)N)=O
Compound: 1-deoxysphing-14-enine(1+)
SMILES: C(CCCCC/C=C\CCC)CCCC[C@@H](O)[C@@H]([NH3+])C
Compound: 5-hydroxy-3-methylfuran-2(5H)-one
SMILES: CC1=CC(O)OC1=O
Compound: orobanchol
SMILES: [H][C@@]12OC(=O)\C(=C\O[C@@H]3OC(=O)C(C)=C3)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1
Compound: gentamicin X2 cation (4+)
SMILES: C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)CO)[NH3+])[NH3+])O)[NH2+]C)(C)O
Compound: geneticin cation(4+)
SMILES: C1[C@]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3[NH3+])O)O)C(O)C)[NH3+])[NH3+])O)[NH2+]C)(C)O
Compound: orobanchol ABC-rings
SMILES: [H][C@@]12OC(=O)\C(=C\O)[C@]1([H])[C@@H](O)C1=C2C(C)(C)CCC1
Compound: (-)-2'-epi-GR24
SMILES: O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O[C@@H]4OC(C(=C4)C)=O)=O
Compound: (-)-2'-epi-GR24 ABC-rings
SMILES: O1C(/C(/[C@H]2[C@@H]1C3=C(C2)C=CC=C3)=C/O)=O
Compound: N-acetyl-D-glutamate(2-)
SMILES: O=C([O-])[C@H](NC(=O)C)CCC(=O)[O-]
Compound: 1-(ergostan-3beta-yl)-L-aspartate
SMILES: C1[C@@]2([C@]3(CC[C@]4([C@](C3=CC=C2C[C@H](C1)OC([C@@H]([NH3+])CC(=O)[O-])=O)(CC[C@@]4([C@H](C)\C=C\[C@@H](C(C)C)C)[H])[H])C)[H])C
Compound: ipecoside aglycone
SMILES: [C@]1(N(CCC2=C1C=C(O)C(=C2)O)C(C)=O)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O)(C=C)[H])[H])[H]
Compound: 1,3,5-triprop-2-enyl-1,3,5-triazaperhydroine-2,4,6-trione
SMILES: O=C1N(C(=O)N(C(=O)N1CC=C)CC=C)CC=C
Compound: PyroGlu-Pro
SMILES: O=C(N1C(CCC1)C(O)=O)C2NC(=O)CC2
Compound: methyl 2-(3-oxo-2-pentylcyclopentyl)acetate
SMILES: O=C1C(C(CC1)CC(OC)=O)CCCCC
Compound: Sodium taurochenodeoxycholate
SMILES: S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C.[Na+]
Compound: Heptapropylene glycol
SMILES: O(C(COC(COC(COC(CO)C)C)C)C)CC(OCC(OCC(O)C)C)C
Compound: Pentapropylene glycol
SMILES: O(C(COC(COC(CO)C)C)C)CC(OCC(O)C)C
Compound: Didodecyl 3,3'-thiodipropionate oxide
SMILES: S(=O)(CCC(OCCCCCCCCCCCC)=O)CCC(OCCCCCCCCCCCC)=O
Compound: Ethanol, 2-(2-butoxyethoxy)-
SMILES: O(CCCC)CCOCCO
Compound: 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one
SMILES: O1C(CC2N(/N=C\C=3C4=C(C(C(C)C)=C(O)C3O)C=C(C(=C4O)C5=C(O)C=6C(/C=N\N7C(CCC7)CC=8OC=CC8)=C(O)C(O)=C(C6C=C5C)C(C)C)C)C(CC2)C)=CC=C1
Compound: [(1S,6S,7R,10R,15S,16R,18S,19R,20R)-6-(3-Furyl)-8,9,18,19,20-pentahydroxy-3-(1-hydroxy-2-methylpropylidene)-7,12,15,17-tetramethyl-4-oxo-5,11,13,21-tetraoxaheptacyclo[10.8.1.114,17.01,10.02,7.010,15.014,19]docos-16-yl]acetic acid
SMILES: O1C23C4(C56OC1(OC5(C(O)C2(O)C(O)C(C4CC(O)=O)(C3)C)C/7C(C(O)C6O)(C(OC(=O)\C7=C(\O)/C(C)C)C=8C=COC8)C)C)C
Compound: N-acetyl-D-aspartate(2-)
SMILES: O=C([O-])[C@H](NC(=O)C)CC([O-])=O
Compound: 1,5-anhydro-D-erythro-hex-1-en-3-ulose
SMILES: C=1O[C@H](CO)[C@@H](O)C(=O)C1O
Compound: 4-deoxy-L-erythro-hex-4-enopyranuronate
SMILES: C(C=1OC([C@H]([C@H](C1)O)O)O)([O-])=O
Compound: 4-deoxy-L-threo-hex-4-enopyranuronate
SMILES: C1(O)[C@H](O)[C@@H](O)C=C(O1)C([O-])=O
Compound: artemether
SMILES: [H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3
Compound: xyloketal B
SMILES: [H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C=C3O
Compound: cratoxylumxanthone C
SMILES: COC1=C(CC=C(C)C)C(O)=C2C(=O)C3=C(OC2=C1)C=C(O)C(O)=C3CCC(C)(C)O
Compound: 6-hydroxysphingosine(1+)
SMILES: C(=C/[C@@H](CCCCCCCCCCCC)O)\[C@@H](O)[C@@H]([NH3+])CO
Compound: xyloketal A
SMILES: [H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C1=C3O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1
Compound: xyloketal C
SMILES: [H][C@]12CC3=C(O)C4=C(O[C@@]5(C)OC[C@H](C)[C@@]5([H])C4)C=C3O[C@@]1(C)OC[C@@H]2C
Compound: xyloketal D
SMILES: [H][C@@]12CC3=C(O[C@]1(C)OC[C@H]2C)C=CC(C(C)=O)=C3O
Compound: xyloketal E
SMILES: [H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@@]2(C)OC[C@H](C)[C@@]2([H])C1)C(=C3O)[C@@]1(C)C[C@@H](C)CO1
Compound: cratoxylumxanthone B
SMILES: CC(C)=CCC\C(C)=C\CC1=C2OC3=C(C=C(O)C=C3)C(=O)C2=C(O)C2=C1OC(C2)C(C)(C)O
Compound: cratoxylumxanthone D
SMILES: COC1=C2C(=O)C3=C(OC2=CC(O)=C1CC=C(C)C)C=C(O)C1=C3CC(O1)C(C)(C)O
Compound: ethyl 4-(3-oxo-2,3-dihydroisothiazol-2-yl)benzoate
SMILES: S1N(C2=CC=C(C=C2)C(OCC)=O)C(=O)C=C1
Compound: loganetin
SMILES: [H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@H](O)OC=C2C(=O)OC
Compound: (12Z)-10-hydroxyoctadec-12-enoate
SMILES: CCCCC\C=C/CC(O)CCCCCCCCC([O-])=O
Compound: 10,13-dihydroxyoctadecanoate
SMILES: CCCCCC(O)CCC(O)CCCCCCCCC([O-])=O
Compound: (12Z,15Z)-10-hydroxyoctadecadienoate
SMILES: C(CCC(C/C=C\C/C=C\CC)O)CCCCCC(=O)[O-]
Compound: Radulannin L
SMILES: O1C=2C(CC=C(C1)C)=C(O)C=C(CCC=3C(O)=CC=CC3)C2
Compound: Radulannin A
SMILES: O1C=2C(CC=C(C1)C)=C(O)C=C(CCC3=CC=CC=C3)C2
Compound: Radulannin H
SMILES: O1C2=C(CC=C(C1)C)C(O)=C(C(CCC3=CC=CC=C3)=C2)C(O)=O
Compound: 2-(3,7-Dimethylocta-2,6-dienyl)-5-(2-phenylethyl)benzene-1,3-diol
SMILES: OC1=C(CC=C(CCC=C(C)C)C)C(O)=CC(CCC2=CC=CC=C2)=C1
Compound: 3,5-dihydroxy-6-carbomethoxy-2-(3-methyl-2-butenyl)bibenzyl
SMILES: OC=1C(=C(CCC2=CC=CC=C2)C(=C(O)C1)C(OC)=O)CC=C(C)C
Compound: 3-Methoxy-5-(2-phenylethyl)-2-prenylphenol
SMILES: O(C=1C(CC=C(C)C)=C(O)C=C(CCC2=CC=CC=C2)C1)C
Compound: Benzene, 1,3-dimethoxy-5-(2-phenylethyl)-
SMILES: O(C1=CC(CCC2=CC=CC=C2)=CC(OC)=C1)C
Compound: 3,3"-4-trimethoxybibenzyl
SMILES: O(C=1C=C(CCC2=CC(OC)=CC=C2)C=CC1OC)C
Compound: 4-(3-Methyl-2-butenyl)-5-phenethylbenzene-1,3-diol
SMILES: OC=1C(=C(CCC2=CC=CC=C2)C=C(O)C1)CC=C(C)C
Compound: Amorfrutin A
SMILES: O(C1=C(C(O)=C(C(CCC2=CC=CC=C2)=C1)C(O)=O)CC=C(C)C)C
Compound: 2,4-Bis(3-methyl-2-butenyl)-5-(4-hydroxyphenethyl)resorcinol
SMILES: OC1=C(C(CCC2=CC=C(O)C=C2)=CC(O)=C1CC=C(C)C)CC=C(C)C
Compound: acridon-2-yl-L-alanine
SMILES: N[C@@H](CC1=CC=C2NC3=CC=CC=C3C(=O)C2=C1)C(O)=O
Compound: proINDY
SMILES: CCN1\C(SC2=CC=C(OC(C)=O)C=C12)=C\C(C)=O
Compound: BMY-25067
SMILES: [H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(NCCSSC1=CC=C(C=C1)[N+]([O-])=O)=C(C)C4=O
Compound: Lacto-N-decaose
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[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)NC(=O)C)O)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)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O
Compound: Lacto-N-neodecaose
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[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)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O
Compound: Fucosyldisialyllacto-N-hexaose I
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O
Compound: ZN(II) Phthalocyanine tetrasulfonic acid
SMILES: [Zn+2].S(O[H])(=O)(=O)C1=C(C2=C(C=3[N-]C2=NC4=NC(=NC=5[N-]C(N=C6N=C(N3)C7=C6C(=C(C(S(O[H])(=O)=O)=C7[H])[H])[H])=C8C5C(=C(C(S(O[H])(=O)=O)=C8[H])[H])[H])C9=C4C(=C(C(S(O[H])(=O)=O)=C9[H])[H])[H])C(=C1[H])[H])[H]
Compound: aluminum phthalocyanine
SMILES: [Al+3].N1=C2[N-]C(=NC3=NC(=NC4=NC(=NC=5[N-]C1=C6C5C(=C(C(=C6[H])[H])[H])[H])C=7C4=C(C(=C(C7[H])[H])[H])[H])C=8C3=C(C(=C(C8[H])[H])[H])[H])C=9C2=C(C(=C(C9[H])[H])[H])[H]
Compound: Aluminum Phthalocyanine tetrasulfate
SMILES: S(O[H])(=O)(=O)C1=C(C2=C(C=3[N-]C2=NC4=NC(=NC=5[N-]C(N=C6N=C(N3)C7=C6C(=C(C(S(O[H])(=O)=O)=C7[H])[H])[H])=C8C5C(=C(C(S(O[H])(=O)=O)=C8[H])[H])[H])C9=C4C(=C(C(S(O[H])(=O)=O)=C9[H])[H])[H])C(=C1[H])[H])[H].[AlH3]
Compound: azodopa
SMILES: CN(C)CCC1=CC=CC=C1N=NC1=CC=C(O)C(O)=C1
Compound: 5-fluoromethylornithine
SMILES: NC(CF)CCC(N)C(O)=O
Compound: alpha-melanocyte stimulating hormone
SMILES: CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Compound: Melanotan II
SMILES: O=C1N([C@@](C(C=2C=3C(N(C2[H])[H])=C(C(=C(C3[H])[H])[H])[H])([H])[H])(C(=O)N([C@@](C(C(C(C(N(C(=O)C([C@](N(C(=O)[C@@](N(C(=O)C([H])([H])[H])[H])(C(C(C(C([H])([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])(C(=O)N([C@](C(=O)N([C@@](C(=O)N([C@]1(C(C(C(N=C(N([H])[H])N([H])[H])([H])[H])([H])[H])([H])[H])[H])[H])(C(C4=C(C(=C(C(=C4[H])[H])[H])[H])[H])([H])[H])[H])[H])(C(C=5N(C(=NC5[H])[H])[H])([H])[H])[H])[H])[H])([H])[H])[H])([H])[H])([H])[H])([H])[H])([H])[H])(C(=O)N([H])[H])[H])[H])[H])[H]
Compound: HYDROXYPROPYL BETADEX
SMILES: [C@]12([C@@H]([C@H]([C@]([C@H](O1)CO)([H])O[C@@]3([C@@H](C[C@]([C@H](O3)COCC(O)C)([H])O[C@@]4([C@@H]([C@H]([C@]([C@H](O4)COCC(C)O)([H])O[C@@]5([C@@H]([C@H]([C@]([C@H](O5)CO)([H])O[C@@]6([C@@H]([C@H]([C@]([C@H](O6)COCC(C)O)([H])O[C@@]7([C@@H]([C@H]([C@]([C@H](O7)CO)([H])O[C@@]8([C@@H]([C@H]([C@]([C@H](O8)CO)([H])O2)O)OCC(C)O)[H])O)O)[H])O)O)[H])OCC(C)O)O)[H])O)O)[H])O)[H])O)OCC(C)O)[H]
Compound: (E)-2,3-didehydroadipoyl-CoA(5-)
SMILES: [C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(/C=C/CCC([O-])=O)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: GlcNAc(b1-3)[GlcNAc(b1-6)]Gal(b1-4)Glc
SMILES: O[C@@H]1[C@@H](NC(C)=O)[C@H](O[C@H]2[C@@H](O)[C@@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]2O)O[C@H](CO)[C@H]1O
Compound: INDY
SMILES: CCN1\C(SC2=CC=C(O)C=C12)=C\C(C)=O
Compound: 2-O-methyl-d-xylopyranose
SMILES: O1C(O)[C@H](OC[2H])[C@@H](O)[C@H](O)C1
Compound: 7-diethylamino-3-(4-maleimidophenyl)-4-methylcoumarin
SMILES: CCN(CC)C1=CC=C2C(OC(=O)C(=C2C)C2=CC=C(C=C2)N2C(=O)C=CC2=O)=C1
Compound: 2-ethylsuccinate
SMILES: CCC(CC([O-])=O)C([O-])=O
Compound: 5-hydroxyhydantoin
SMILES: OC1NC(=O)NC1=O
Compound: 2-(Alpha-Hydroxybenzyl)Heptanal
SMILES: OC(C(CCCCC)C=O)C1=CC=CC=C1
Compound: 10,13-dihydroxyoctadecanoic acid
SMILES: CCCCCC(O)CCC(O)CCCCCCCCC(O)=O
Compound: trans-azodopa
SMILES: CN(C)CCC1=CC=CC=C1\N=N\C1=CC=C(O)C(O)=C1
Compound: cis-azodopa
SMILES: CN(C)CCC1=CC=CC=C1\N=N/C1=CC=C(O)C(O)=C1
Compound: 10-formyltetrahydrofolyl-(Glu)5
SMILES: C=1C=C(C=CC1C(N[C@H](CCC(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(N[C@H](CCC(=O)O)C(N[C@@H](CCC(=O)O)C(=O)O)=O)=O)=O)=O)C(=O)O)=O)N(C[C@H]2CNC3=C(C(NC(N)=N3)O)N2)C(=O)[H]
Compound: Dinheic acid
SMILES: C(C(O)=O)CC/C=C\C/C=C\CCCCC/C=C\CC
Compound: Verniceic acid
SMILES: C(C(O)=O)CCCCCCC/C=C\C/C=C\CCCCCC
Compound: Menzeleic acid
SMILES: C(C(O)=O)CCC/C=C\CCCCC/C=C\CC
Compound: Foigeic acid
SMILES: C(C(O)=O)CCCCC/C=C\CCCCC/C=C\CC
Compound: Meanjinic acid
SMILES: C(C(O)=O)CC/C=C\C/C=C\CCCCCCCCCCC
Compound: protectin D1(1-)
SMILES: CC\C=C/C[C@H](O)\C=C/C=C/C=C/[C@H](O)C\C=C/C\C=C/CCC([O-])=O
Compound: Chevreulic acid
SMILES: CCCCCC/C=C\CCCCC(O)=O
Compound: Seylereic acid
SMILES: C(C(O)=O)CCCCCCCCC/C=C\C
Compound: Fertilitatic acid
SMILES: C(C(O)=O)CCCCCCCCC/C=C\CC
Compound: Liebigeic acid
SMILES: C(C(O)=O)CCCCCCCC/C=C\CCC
Compound: Berthelotic acid
SMILES: C(C(O)=O)CCCCC/C=C\CCCCCC
Compound: Thudichumic acid
SMILES: C(C(O)=O)CCCCCCCCCC/C=C\CCC
Compound: 17-icosenoic acid
SMILES: [H]C(CC)=C([H])CCCCCCCCCCCCCCCC(O)=O
Compound: 2-ethylsuccinic acid
SMILES: CCC(CC(O)=O)C(O)=O
Compound: (6R)-10-formyltetrahydrofolic acid
SMILES: [H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: (6S)-10-formyltetrahydrofolic acid
SMILES: [H]C(=O)N(C[C@@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
Compound: (6R)-10-formyltetrahydrofolate(2-)
SMILES: [H]C(=O)N(C[C@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: (6S)-10-formyltetrahydrofolate(2-)
SMILES: [H]C(=O)N(C[C@@H]1CNC2=C(N1)C(=O)NC(N)=N2)C1=CC=C(C=C1)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O
Compound: SN50
SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(C)C)C(C)C)C(C)C)C(=O)N1CCC[C@H]1C(O)=O
Compound: 12-oxo-(5Z,8E,10E)-heptadecatrienoate(1-)
SMILES: C(CC/C=C\C/C=C/C=C/C(CCCCC)=O)C(=O)[O-]
Compound: 12-oxo-(5Z,8E)-heptadecadienoate(1-)
SMILES: C(CC/C=C\C/C=C/CCC(CCCCC)=O)C(=O)[O-]
Compound: 3,4,5,8-quinolinetetrol
SMILES: OC1=C(O)C2=C(O)C=CC(O)=C2N=C1
Compound: gamma-Glu-Leu-Gly
SMILES: N[C@@H](CCC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O)C(=O)O
Compound: gamma-Glu-Thr-Gly
SMILES: N[C@@H](CCC(=O)N[C@@H]([C@H](O)C)C(=O)NCC(=O)O)C(=O)O
Compound: gamma-Glu-Val-Gly
SMILES: N[C@@H](CCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)C(=O)O
Compound: Sulfitocobalamin
SMILES: P(OC(CNC(=O)CCC1(C(C2[N-]C1=C(C3=NC(C(C3CCC(=O)N)(C)C)=CC4=NC(=C(C5=NC2(C(C5CCC(=O)N)(CC(=O)N)C)C)C)C(C4CCC(=O)N)(CC(=O)N)C)C)CC(=O)N)C)C)(OC6C(O)C(OC6CO)N7C8=C(N=C7)C=C(C(=C8)C)C)([O-])=O.S(O)([O-])=O.[Co+3]
Compound: (S)-tetrahydropapaverine
SMILES: COC1=CC=C(C[C@@H]2NCCC3=C2C=C(OC)C(OC)=C3)C=C1OC
Compound: 1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILES: COC1=CC=C(CC2NCCC3=C2C=C(OC)C(OC)=C3)C=C1OC
Compound: 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid
SMILES: NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O
Compound: 3,3a,8,8a-Tetrahydropyrrolo[2,3-b]indol-2(1H)-one
SMILES: N1C(CC2C1NC3=CC=CC=C23)=O
Compound: 3-(3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-L-alanine
SMILES: OC1(C(NC2=CC=CC=C12)=O)C[C@H](N)C(=O)O
Compound: 2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-4-thiazolidinecarboxylic acid
SMILES: OC1=C(C(=CN=C1C)CO)C2SCC(N2)C(=O)O
Compound: S-sulfoglutathione
SMILES: N[C@@H](CCC(=O)N[C@@H](CSS(O)(=O)=O)C(=O)NCC(O)=O)C(O)=O
Compound: (1S)-2-methyl-cyclohexylammonium
SMILES: C1(CCCC[C@@H]1[NH3+])C
Compound: (1S)-3-methyl-cyclohexylammonium
SMILES: C1C(CCC[C@@H]1[NH3+])C
Compound: 4-methyl-cyclohexylammonium
SMILES: C1CC(CCC1[NH3+])C
Compound: 2-methylcyclohexanone
SMILES: CC1CCCCC1=O
Compound: 3-methylcyclohexanone
SMILES: C1C(CCCC1C)=O
Compound: 4-methylcyclohexanone
SMILES: CC1CCC(=O)CC1
Compound: 2-methylcyclopentanone
SMILES: C1C(C(CC1)C)=O
Compound: (4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid
SMILES: CC1(SC[C@H](N1)C(=O)O)C(=O)O
Compound: 2-methylcyclopentammonium
SMILES: C1C(C(CC1)C)[NH3+]
Compound: Sulfocysteinyl-glycine
SMILES: S(=O)(=O)(O)N[C@@H](CS)C(=O)NCC(=O)O
Compound: 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid hydrochloride
SMILES: Cl.NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O
Compound: batimastat
SMILES: CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)[C@H](CSC1=CC=CS1)C(=O)NO
Compound: 5(S)-HpEPE(1-)
SMILES: O(O)[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 5(S)-HEPE(1-)
SMILES: O[C@@H](CCCC([O-])=O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC
Compound: 12(S)-HEPE(1-)
SMILES: C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O
Compound: 15(S)-HEDE(1-)
SMILES: C(C/C=C\C=C\[C@H](CCCCC)O)CCCCCCCC(=O)[O-]
Compound: (17S)-HDHA(1-)
SMILES: [O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)=O
Compound: 1,7-tetradecanediol
SMILES: CCCCCCCC(O)CCCCCCO
Compound: decan-3-ol
SMILES: CCCCCCCC(O)CC
Compound: dodecan-5-ol
SMILES: CCCCCCCC(O)CCCC
Compound: 1-(9Z-hexadecenoyl)-2-tetradecanoyl-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
Compound: PE(16:1(9Z)/14:0) zwitterion
SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)([O-])OCC[NH3+]
Compound: tilmicosin
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@@H]([C@H]2O)N(C)C)[C@@H](CCN2C[C@@H](C)C[C@@H](C)C2)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
Compound: PE(16:1(9Z)/16:0) zwitterion
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCC[NH3+])([O-])=O
Compound: PE(18:0/16:1(9Z)) zwitterion
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC)(OCC[NH3+])([O-])=O
Compound: tetradecan-7-ol
SMILES: CCCCCCCC(O)CCCCCC
Compound: 1,5-dodecanediol
SMILES: CCCCCCCC(O)CCCCO
Compound: 1,3-decanediol
SMILES: CCCCCCCC(CCO)O
Compound: NBI-31772
SMILES: OC(=O)C1=CC2=CC(O)=C(O)C=C2C(=N1)C(=O)C1=CC=C(O)C(O)=C1
Compound: 5-hydroxylaurate
SMILES: C(CCC(CCCCCCC)O)C(=O)[O-]
Compound: 7-hydroxymyristate
SMILES: C(CCCCC(CCCCCCC)O)C(=O)[O-]
Compound: 9-hydroxypalmitate
SMILES: C(CCCCCCC(CCCCCCC)O)C(=O)[O-]
Compound: 1,3-dodecanediol
SMILES: CCCCCCCCCC(O)CCO
Compound: 1,4-dodecanediol
SMILES: CCCCCCCCC(O)CCCO
Compound: 4-hydroxybenzohydrazide
SMILES: NNC(=O)C1=CC=C(O)C=C1
Compound: MXNB
SMILES: CSC1=C(C)C=C(OC(=O)NCCCC(O)=O)C=C1C
Compound: MXNH
SMILES: CSC1=C(C)C=C(OC(=O)NCCCCCC(O)=O)C=C1C
Compound: 2-dehydro-L-idonic acid
SMILES: OC[C@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O
Compound: MXNP
SMILES: CSC1=C(C)C=C(OC(=O)NCCC(O)=O)C=C1C
Compound: BFNP
SMILES: CC1(C)CC2=CC=CC(OC(=O)NCCC(O)=O)=C2O1
Compound: BFNB
SMILES: CC1(C)CC2=CC=CC(OC(=O)NCCCC(O)=O)=C2O1
Compound: PRNB
SMILES: CC(C)OC1=C(OC(=O)NCCCC(O)=O)C=CC=C1
Compound: PRNP
SMILES: CC(C)OC1=C(OC(=O)NCCC(O)=O)C=CC=C1
Compound: PRNH
SMILES: CC(C)OC1=C(OC(=O)NCCCCCC(O)=O)C=CC=C1
Compound: gamithromycin
SMILES: CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@H]1C
Compound: 1,7-decanediol
SMILES: CCCC(O)CCCCCCO
Compound: 2-aminopropan-1-ol(1+)
SMILES: CC([NH3+])CO
Compound: 2-dehydroecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)C(=O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
Compound: 3-aminobutan-2-ol(1+)
SMILES: CC(C(C)O)[NH3+]
Compound: 3-aminobutan-1-ol(1+)
SMILES: CC(CCO)[NH3+]
Compound: (2S)-2-aminobutan-1-ol(1+)
SMILES: CC[C@@H](CO)[NH3+]
Compound: 2-aminopentan-1-ol(1+)
SMILES: C(CO)([NH3+])CCC
Compound: 1,6-dodecanediol
SMILES: CCCCCCC(O)CCCCCO
Compound: 1,9-dodecanediol
SMILES: CCCC(O)CCCCCCCCO
Compound: 1,10-dodecanediol
SMILES: CCC(O)CCCCCCCCCO
Compound: (S)-isoleucinol(1+)
SMILES: OC[C@H]([C@H](CC)C)[NH3+]
Compound: (3S)-1-hydroxy-3-methylpentan-2-one
SMILES: OCC([C@H](CC)C)=O
Compound: (S)-methioninol(1+)
SMILES: C(O)[C@@H]([NH3+])CCSC
Compound: 1-hydroxy-4-(methythio)butan-2-one
SMILES: C(O)C(=O)CCSC
Compound: hexan-1-aminium
SMILES: C(CCC)CC[NH3+]
Compound: octan-1-aminium
SMILES: CCCCCCCC[NH3+]
Compound: (2S)-butan-2-aminium
SMILES: CC[C@H](C)[NH3+]
Compound: (2R)-butan-2-aminium
SMILES: CC[C@@H](C)[NH3+]
Compound: pentan-2-aminium
SMILES: C(C(C)[NH3+])CC
Compound: pentan-3-aminium
SMILES: C(CC)(CC)[NH3+]
Compound: butan-1-aminium
SMILES: C(C[NH3+])CC
Compound: 3-hydroxypregnane-5,7-dien-20-one
SMILES: OC1CC=2[C@@]([C@@]3(C([C@]4([C@@]([C@H](CC4)C(=O)C)(CC3)C)[H])=CC2)[H])(CC1)C
Compound: 3beta,14beta-dihydroxy-5beta-pregnane-20-one
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)(CC[C@@]1([C@H](CC2)C(=O)C)C)[H])[H]
Compound: 3beta,14beta,21-trihydroxy-5beta-pregnane-20-one
SMILES: O[C@@]12[C@]3([C@@]([C@@]4([C@](CC3)(C[C@@H](O)CC4)[H])C)(CC[C@@]1([C@H](CC2)C(=O)CO)C)[H])[H]
Compound: 7,11-dihydroxytetradecanoate(1-)
SMILES: C(CCCCC(CCCC(CCC)O)O)C(=O)[O-]
Compound: 9,13-dihydroxyhexadecanoate(1-)
SMILES: C(CCCCCCC(CCCC(CCC)O)O)C(=O)[O-]
Compound: 9,14-dihydroxyhexadecanoate(1-)
SMILES: C(CCCCCCC(CCCCC(CC)O)O)C(=O)[O-]
Compound: 9,15-dihydroxyhexadecanoate(1-)
SMILES: C(CCCCCCC(CCCCCC(C)O)O)C(=O)[O-]
Compound: 2-hexyl-5-pentylresorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCC
Compound: 2-hexyl-5-(5-hydroxypentyl)resorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCO
Compound: 2-hexyl-5-heptylresorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC
Compound: 2-hexyl-5-(7-hydroxyheptyl)resorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCCO
Compound: 2-hexyl-5-(7-carboxyheptyl)resorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC([O-])=O
Compound: 2-hexyl-5-(7-oxoheptyl)resorcinol
SMILES: C1(=CC(=C(C(=C1)O)CCCCCC)O)CCCCCCC=O
Compound: 5-hydroxypentan-2-one
SMILES: CC(=O)CCCO
Compound: 5-hydroxypentan-2-aminium
SMILES: C(CCO)C(C)[NH3+]
Compound: 2-hydroxy-1-phenylethan-1-aminium
SMILES: C=1(C(CO)[NH3+])C=CC=CC1
Compound: hexan-2-aminium
SMILES: CCCCC(C)[NH3+]
Compound: 2-aminopropan-1-ol
SMILES: CC(N)CO
Compound: (R)-2-aminopropan-1-ol
SMILES: C[C@@H](N)CO
Compound: hexan-3-aminium
SMILES: C(CCC)(CC)[NH3+]
Compound: 3-methyl-butan-2-aminium
SMILES: [NH3+]C(C(C)C)C
Compound: N-methyl-2-methylpropan-1-aminium
SMILES: CC(C[NH2+]C)C
Compound: 2-methylbutan-1-aminium
SMILES: C(C([NH3+])[H])(CC)C
Compound: 1-stearoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 1-oleoyl-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 1,2-dioleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O
Compound: 2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@@H](CO)OC(CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O
Compound: 2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: [C@@H]1([C@@H]([C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OP(OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC)(=O)[O-])O
Compound: 1-oleoyl-2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: 2-(8Z,11Z,14Z-icosatrienoyl)-sn-glycero-3-phospho-1D-myo-inositol(1-)
SMILES: O=P([O-])(O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)O)O)O)O)OC[C@@H](CO)OC(CCCCCC/C=C\C/C=C\C/C=C\CCCCC)=O
Compound: 2-deoxy-20-hydroxyecdysone 22-phosphate
SMILES: [H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)CC[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O
Compound: beta-D-Manp-(1->2)-alpha-D-ManpO[CH2]5NH2
SMILES: NCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
Compound: GWARJD07
SMILES: C=1C2C(C=CC1O)N3C(C2CC=4C=CC(=CC4)N(C)C)=CC(=N3C)C=5C=CC=CC5.FC(F)(S(=O)(=O)O)F
Compound: GWARJD10
SMILES: CC1=CC(NN=C2CCC(CC2)C2=CC=CC=C2)=C2C=CC=CC2=N1
Compound: GWARJD14
SMILES: CCN1C(=O)C2=C(N=C1SCC(O)NC1=CC(F)=CC=C1F)C(=CN2)C1=CC=CC=C1
Compound: 10-hydroxy-pre-flavunoidine
SMILES: C1(C2CC34C(C1(OC2(CC3O)C)C)CCC4C)[NH2+]CCCCC[NH+](C)C
Compound: (2S)-2-amino-3-methylbutan-1-ol(1+)
SMILES: CC([C@@H](CO)[NH3+])C
Compound: 1-hydroxy-3-methylbutan-2-one
SMILES: CC(C)C(=O)CO
Compound: (S)-leucinol(1+)
SMILES: OC[C@H](CC(C)C)[NH3+]
Compound: 1-hydroxy-4-methylpentan-2-one
SMILES: OCC(CC(C)C)=O
Compound: 2-aminocyclohexan-1-ol(1+)
SMILES: C1(C(CCCC1)O)[NH3+]
Compound: 2-amino-3-hydroxypyridine
SMILES: C=1(C=CC=NC1N)O
Compound: 3-hydroxy-2,3-dihydropyridin-2-one
SMILES: C1(C=CC=NC1=O)O
Compound: (2R)-heptan-2-aminium
SMILES: C(C[C@@H](C)[NH3+])CCC
Compound: (2S)-heptan-2-aminium
SMILES: C(C[C@H](C)[NH3+])CCC
Compound: 4-hydroxyhexan-3-aminium
SMILES: CCC(C(CC)O)[NH3+]
Compound: 5-hydroxyoctan-4-aminium
SMILES: OC(CCC)C([NH3+])CCC
Compound: 4-phenylbutan-2-one
SMILES: C1=CC=CC(=C1)CCC(C)=O
Compound: 4-phenylbutan-2-aminium
SMILES: C1=CC=CC(=C1)CCC(C)[NH3+]
Compound: 3,5-dimethylcyclohexanone
SMILES: CC1CC(C)CC(=O)C1
Compound: 3,5-dimethylcyclohexan-1-aminium
SMILES: C1C(CC(CC1C)C)[NH3+]
Compound: cyclopentylammonium
SMILES: C1C(CCC1)[NH3+]
Compound: 3-methylcyclopentanone
SMILES: C1C(CC(C1)C)=O
Compound: 3-methylcyclopentanaminium
SMILES: C1C(CC(C1)C)[NH3+]
Compound: 1-cyclohexylethanone
SMILES: CC(=O)C1CCCCC1
Compound: 1-cyclohexylethanaminium
SMILES: C1CCCCC1C(C)[NH3+]
Compound: pentan-1-aminium
SMILES: CCCCC[NH3+]
Compound: 5-S-cysteinyldopa zwitterion
SMILES: C1(=C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])O)O
Compound: 5-S-cysteinyldopaquinone zwitterion
SMILES: C1(C(C(=CC(=C1)C[C@@H](C([O-])=O)[NH3+])SC[C@@H](C([O-])=O)[NH3+])=O)=O
Compound: isochorismoyl-L-glutamate(3-)
SMILES: C=C(C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O)O[C@H]1C=CC=C([C@@H]1O)C([O-])=O
Compound: N-pyruvoyl-L-glutamate
SMILES: CC(=O)C(N[C@@H](CCC([O-])=O)C(=O)[O-])=O
Compound: leucettine L41
SMILES: O=C1NC(NC2=CC=CC=C2)=N\C1=C/C1=CC2=C(OCO2)C=C1
Compound: KuFal194
SMILES: OC(=O)C1=NC2=CC=CC=C2C2=C1C1=C(N2)C(I)=CC=C1
Compound: (R)-mevaldate
SMILES: C(C[C@](CC([O-])=O)(O)C)=O
Compound: (4S)-4-hydroxy-L-argininium
SMILES: O=C([O-])[C@@H]([NH3+])C[C@@H](CNC(=[NH2+])N)O
Compound: 2,6,9-trimethyl-13-oxatetracyclo[6.3.1.1(6,9).0(1,5)]tridecane carbocation
SMILES: [CH+]1C2CC34C(C1(OC2(CC3)C)C)CCC4C
Compound: NPD6433
SMILES: COC(=O)C1=C(\N=N\N2CC3C[C@H](C2)C2=CC=CC(=O)N2C3)C2=C(N1)C=CC=C2
Compound: AOH1996
SMILES: COC1=CC(OC2=CC=CC=C2NC(=O)CNC(=O)C2=CC=CC3=CC=CC=C23)=CC=C1
Compound: PABA/NO
SMILES: CNC1=CC=C(C=C1)C(=O)OC1=C(C=C(C(ON=[N+]([O-])N(C)C)=C1)[N+]([O-])=O)[N+]([O-])=O
Compound: 1D-myo-inositol 1,2,3,6-tetrakisphosphate(8-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O
Compound: 1D-myo-inositol 1,2,5,6-tetrakisphosphate(8-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O
Compound: 1D-myo-inositol 1,2,3-trisphosphate(6-)
SMILES: [C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O
Compound: 1D-myo-inositol 1,2,6-trisphosphate(6-)
SMILES: [C@@H]1(OP(=O)([O-])[O-])[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O
Compound: 1D-myo-inositol 2,3-bisphosphate(4-)
SMILES: [C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O
Compound: 1D-myo-inositol 1,2-bisphosphate(4-)
SMILES: [C@@H]1(O)[C@@H](O)[C@@H]([C@H]([C@H]([C@H]1OP([O-])(=O)[O-])OP(=O)([O-])[O-])O)O
Compound: 1D-myo-inositol 4,5-bisphosphate(4-)
SMILES: [C@@H]1(O)[C@@H](OP(=O)([O-])[O-])[C@@H]([C@H]([C@H]([C@H]1O)O)O)OP(=O)([O-])[O-]
Compound: JTE-013
SMILES: CC(C)C1=C2C(C)=NN(C)C2=NC(NNC(=O)NC2=CC(Cl)=NC(Cl)=C2)=C1
Compound: 2-hexanamine
SMILES: CCCCC(C)N
Compound: aspartame zwitterion
SMILES: COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]([NH3+])CC([O-])=O
Compound: biocytin zwitterion
SMILES: [H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH3+])C([O-])=O)[C@@]1([H])NC(=O)N2
Compound: N-acetyl-1-seleno-beta-D-glucosamine(1-)
SMILES: [Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O
Compound: hercynyl-SeGlcNAc selenoxide
SMILES: [Se]([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)(C2=NC(=CN2)C[C@@H](C([O-])=O)[N+](C)(C)C)=O
Compound: huprine 19
SMILES: [H][C@@]12CC3=NC4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CCN)=C1)C2
Compound: 3-aminosuccinimide
SMILES: NC1CC(=O)NC1=O
Compound: (5'S,6'R)-C-glycyluridine zwitterion
SMILES: [C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H]([C@@H]([NH3+])C(=O)[O-])O)(O1)[H])O)O
Compound: uridine-5'-carboxamide
SMILES: [C@H]1(N2C=CC(=O)NC2=O)[C@@H]([C@@H]([C@@]([C@H](C(N)=O)O)(O1)[H])O)O
Compound: numidargistat
SMILES: C[C@H](N)C(=O)N1C[C@H](CCCB(O)O)[C@@](N)(C1)C(O)=O
Compound: ML355
SMILES: COC1=CC=CC(CNC2=CC=C(C=C2)S(=O)(=O)NC2=NC3=CC=CC=C3S2)=C1O
Compound: entrectinib
SMILES: CN1CCN(CC1)C1=CC=C(C(=O)NC2=NNC3=C2C=C(CC2=CC(F)=CC(F)=C2)C=C3)C(NC2CCOCC2)=C1
Compound: poziotinib
SMILES: COC1=CC2=NC=NC(NC3=CC=C(Cl)C(Cl)=C3F)=C2C=C1OC1CCN(CC1)C(=O)C=C
Compound: huprine 19(2+)
SMILES: [H][C@@]12CC3=[NH+]C4=CC(Cl)=CC=C4C(N)=C3[C@@]([H])(CC(CC[NH3+])=C1)C2
Compound: Hydroxytetradecadienyl-l-carnitine
SMILES: O[C@@](C[N+](C)(C)C)(CC([O-])=O)C=CC=CCCCCCCCCCCO
Compound: 7-Deaza-2'-deoxyguanosine
SMILES: O1[C@@H](N2C=3N=C(NC(=O)C3C=C2)N)C[C@H](O)[C@H]1CO
Compound: 1alpha-1-Hydroxy-2,4(18),11(13)-eudesmatrien-12-oic acid
SMILES: OC1C2(C(CC(CC2)C(C(O)=O)=C)C(C=C1)=C)C
Compound: 12-hydroxyicosanoic acid
SMILES: OC(CCCCCCCCCCC(O)=O)CCCCCCCC
Compound: 12-Hydroxyhexadecanoic acid
SMILES: OC(CCCCCCCCCCC(O)=O)CCCC
Compound: Methyl 4-mercaptobutyrimidate
SMILES: SCCCC(OC)=N
Compound: Lysine phosphoester
SMILES: P(OC(=O)[C@@H](N)CCCCN)(O)(O)=O
Compound: Gamma-Glutamylfelinylglycine
SMILES: S(C(CCO)(C)C)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: Epsilon-(Carboxyethyl)lysine
SMILES: OC(=O)[C@@H](N)CCCC(N)CCC(O)=O
Compound: 2''-Acetylorientin
SMILES: O1C(C(OC(=O)C)C(O)C(O)C1CO)C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC(O)=C(O)C=C4
Compound: 4'-Azidocytidine
SMILES: O1[C@@](N=[N+]=[N-])([C@@H](O)[C@@H](O)[C@@H]1N2C=CC(=NC2=O)N)CO
Compound: Benzyl-6-hydroxy-2-cyclohexene-on-oyl
SMILES: OC1(C(=O)CCC=C1)C(OCC2=CC=CC=C2)=O
Compound: 3,4-Dimethyl-5-pentyl-2-furantridecanoic acid
SMILES: O1C(CCCCCCCCCCCCC(O)=O)=C(C(=C1CCCCC)C)C
Compound: Urea glutamate
SMILES: O1N(OC(=O)CC[C@@H](N)C1=O)C(=O)N
Compound: 2',5'-Dideoxyadenosine
SMILES: O1[C@@H](N2C3=NC=NC(N)=C3N=C2)C[C@H](O)[C@H]1C
Compound: N-methylsphingosine
SMILES: O[C@@H]([C@@H](NC=O)CO)\C=C\CCCCCCCCCCCCC
Compound: 5-(2-Chloroethyl)-2'-deoxyuridine
SMILES: ClCCC1=CN([C@@H]2O[C@@H]([C@@H](O)C2)CO)C(=O)NC1=O
Compound: N-octanoyl-L-Homoserine lactone
SMILES: O1CC[C@H](NC(=O)CCCCCCC)C1=O
Compound: Aleuritic Acid
SMILES: O[C@@H]([C@@H](O)CCCCCCO)CCCCCCCC(O)=O
Compound: (4aS,5aS,12aS)-7-chloro-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboximidic acid
SMILES: ClC1=C2C(O)[C@]3(C[C@@]4([C@](O)(C(=O)C3=C(O)C2=C(O)C=C1)C(O)=C(C(=O)C4N(C)C)C(=O)N)[H])[H]
Compound: Arginylthreonine
SMILES: O[C@@H]([C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(O)=O)C
Compound: Cis-Entacapone
SMILES: O=C(N(CC)CC)/C(=C\C1=CC([N+]([O-])=O)=C(O)C(O)=C1)/C#N
Compound: Serine glutamate
SMILES: O(OC(=O)C(N)CO)C(=O)[C@H](N)CCC(O)=O
Compound: Cytidine, 5-chloro-2',3'-dideoxy-3'-fluoro-
SMILES: ClC1=CN([C@@H]2O[C@@H]([C@@H](F)C2)CO)C(=O)N=C1N
Compound: 1-Acetamidocyclopentanecarboxylic acid
SMILES: OC(=O)C1(NC(=O)C)CCCC1
Compound: Simmondsin 2'-ferulate
SMILES: O([C@@H]/1C[C@H](OC)[C@H](OC)[C@@H](O)\C1=C\C#N)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C\C3=CC(OC)=C(O)C=C3)CO
Compound: LysoPA(i-20:0/0:0)
SMILES: P(OCC(O)COC(=O)CCCCCCCCCCCCCCCCC(C)C)(O)(O)=O
Compound: 2,3-Diaminopyridine
SMILES: N=1C(N)=C(N)C=CC1
Compound: DL-m-Tyrosine
SMILES: OC(=O)C(N)CC1=CC(O)=CC=C1
Compound: N2-Ethyl-2'-deoxyguanosine
SMILES: O1[C@@H](N2C=3N=C(NC(=O)C3N=C2)NCC)C[C@H](O)[C@H]1CO
Compound: Dimethyl (R)-pyrrolidine-1,2-dicarboxylate
SMILES: O(C(=O)[C@@H]1N(CCC1)C(OC)=O)C
Compound: Phenylacetohydroximoyl-glutathione
SMILES: S(CC(NC(=O)CCC([NH3+])C([O-])=O)C(=O)NCC([O-])=O)/C(=N\O)/CC1=CC=CC=C1
Compound: CH-223191
SMILES: CN1N=CC=C1C(=O)NC1=CC=C(C=C1C)N=NC1=C(C)C=CC=C1
Compound: 5'-butyrylphosphoinosine
SMILES: N1(C2=C(C(NC=N2)=O)N=C1)[C@@H]3O[C@H](COP(OC(CCC)=O)(O)=O)[C@H]([C@H]3O)O
Compound: decan-2-ol
SMILES: CCCCCCCCC(C)O
Compound: cis-dec-3-enoyl-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/C=C\CCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O
Compound: decan-4-ol
SMILES: CCCCCCC(O)CCC
Compound: decan-5-ol
SMILES: CCCCCC(O)CCCC
Compound: nonan-4-ol
SMILES: CCCCCC(O)CCC
Compound: nonan-5-ol
SMILES: CCCCC(O)CCCC
Compound: undecan-3-ol
SMILES: CCCCCCCCC(O)CC
Compound: 3beta-hydroxy-5-cholenoate(1-)
SMILES: [C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3(CC=C2C1)[H])[H])[C@@H](CCC(=O)[O-])C)C)[H])C)O
Compound: undecan-4-ol
SMILES: CCCCCCCC(O)CCC
Compound: undecan-5-ol
SMILES: CCCCCCC(O)CCCC
Compound: undecan-6-ol
SMILES: CCCCCC(O)CCCCC
Compound: 3beta-sulfo-5-cholenoate(2-)
SMILES: [C@@H]1(CC[C@@]2([C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3(CC=C2C1)[H])[H])[C@@H](CCC(=O)[O-])C)C)[H])C)OS(=O)(=O)[O-]
Compound: dodecan-2-ol
SMILES: CCCCCCCCCCC(C)O
Compound: dodecan-3-ol
SMILES: CCCCCCCCCC(O)CC
Compound: dodecan-4-ol
SMILES: CCCCCCCCC(O)CCC
Compound: dodecan-6-ol
SMILES: CCCCCCC(O)CCCCC
Compound: tridecan-2-ol
SMILES: CCCCCCCCCCCC(C)O
Compound: 3alpha-sulfodeoxycholate(2-)
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([O-])=O)C)[H])[H])C)O)[H])C
Compound: tridecan-3-ol
SMILES: CCCCCCCCCCC(O)CC
Compound: 3alpha-sulfoglycodeoxycholate(2-)
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: 3alpha-sulfotaurodeoxycholate(2-)
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(NCCS(=O)(=O)[O-])=O)C)[H])[H])C)O)[H])C
Compound: tridecan-4-ol
SMILES: CCCCCCCCCC(O)CCC
Compound: tridecan-5-ol
SMILES: CCCCCCCCC(O)CCCC
Compound: tridecan-6-ol
SMILES: CCCCCCCC(O)CCCCC
Compound: 3(S)-hydroxy-all-cis-8,11,14,17-eicosatetraenoyl-CoA
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1O[C@H](N2C=NC=3C(N)=NC=NC23)C(O)C1OP(=O)(O)O
Compound: 3,4-Dihydroxyphenylvaleric acid 4 sulfate
SMILES: S(OC1=C(O)C=C(CCCCC(O)=O)C=C1)(O)(=O)=O
Compound: PE(22:5(7Z,10Z,13Z,16Z,19Z)/dm18:1(9Z))
SMILES: [H]/C(/CC)=C(/[H])\C/C(/[H])=C(\[H])/C/C(/[H])=C(\[H])/C/C(/[H])=C(\[H])/C/C(/[H])=C(\[H])/CCCCCC(=O)OC[C@]([H])(COP(O)(=O)OCCN)O/C(/[H])=C(\[H])/CCCCCC/C(/[H])=C(\[H])/CCCCCCCC
Compound: N1-acetyl,N8-glutarylspermidine
SMILES: N(CCCNCCCCNC(CCCC(O)=O)=O)C(C)=O
Compound: N1-glutaryl,N8-acetylspermidine
SMILES: CC(NCCCCNCCCNC(CCCC(O)=O)=O)=O
Compound: N1-acetyl,N8-succinylspermidine
SMILES: CC(NCCCNCCCCNC(CCC(O)=O)=O)=O
Compound: N1-succinyl,N8-acetylspermidine
SMILES: CC(NCCCCNCCCNC(CCC(O)=O)=O)=O
Compound: N1-acetyl,N8-malonylspermidine
SMILES: CC(NCCCNCCCCNC(CC(O)=O)=O)=O
Compound: N1-malonyl,N8-acetylspermidine
SMILES: CC(NCCCCNCCCNC(CC(O)=O)=O)=O
Compound: N8-glutarylspermidine
SMILES: NCCCNCCCCNC(CCCC(O)=O)=O
Compound: N1-glutarylspermidine
SMILES: NCCCCNCCCNC(CCCC(O)=O)=O
Compound: N8-succinylspermidine
SMILES: NCCCNCCCCNC(CCC(O)=O)=O
Compound: N1-succinylspermidine
SMILES: NCCCCNCCCNC(CCC(O)=O)=O
Compound: N8-malonylspermidine
SMILES: NCCCNCCCCNC(CC(O)=O)=O
Compound: N1-malonylspermidine
SMILES: NCCCCNCCCNC(CC(O)=O)=O
Compound: 1-methyl-cyclopentanol
SMILES: OC1(CCCC1)C
Compound: 2Z-Hexen-1-ol
SMILES: OC/C=C\CCC
Compound: 1-Hexen-1-ol
SMILES: O\C=C\CCCC
Compound: 3-Methylpentan-2-one
SMILES: O=C(C(CC)C)C
Compound: (R)-3-Hydroxyisobutyric acid
SMILES: OC[C@@H](C)C(O)=O
Compound: 4,6-heptadienal
SMILES: O=CCC/C=C/C=C
Compound: xi-3-Methyl-3-cyclohexen-1-ol
SMILES: OC1CCC=C(C1)C
Compound: trans-2-trans-4-Heptadien-1-ol
SMILES: OC\C=C\C=C\CC
Compound: 5-Methyl-3E-hexen-2-one
SMILES: O=C(\C=C\C(C)C)C
Compound: 5-Methyl-5-hexen-2-one
SMILES: O=C(CCC(C)=C)C
Compound: (Z)-4-Heptenal
SMILES: O=CCC/C=C\CC
Compound: 2-Hepten-4-one
SMILES: O=C(CCC)/C=C/C
Compound: (R)-3-Methylcyclohexanone
SMILES: O=C1C[C@@H](CCC1)C
Compound: 2-deoxyecdysone
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)(C)O
Compound: 3-heptenal
SMILES: O=CC\C=C\CCC
Compound: 4-heptenal
SMILES: O=CCC/C=C/CC
Compound: 5-heptenal
SMILES: O=CCCC/C=C/C
Compound: 6-heptenal
SMILES: O=CCCCCC=C
Compound: 4Z-Hepten-2-one
SMILES: O=C(C/C=C\CC)C
Compound: 4-Methyl-4E-hexen-3-one
SMILES: O=C(CC)/C(/C)=C/C
Compound: 4-Methyl-1-hexen-3-one
SMILES: O=C(C(CC)C)C=C
Compound: 5-Methyl-1-hexen-3-one
SMILES: O=C(CC(C)C)C=C
Compound: (E,E)-2,6-Octadienal
SMILES: O=C\C=C\CC/C=C/C
Compound: 3,5,5-Trimethyl-2-cyclopenten-1-one
SMILES: O=C1C(CC(=C1)C)(C)C
Compound: 2-deoxyecdysone 22-phosphate
SMILES: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O
Compound: 2-Isopropyl-5-methylfuran
SMILES: O1C(C(C)C)=CC=C1C
Compound: 1,5-Octadien-3-one
SMILES: O=C(C\C=C\CC)C=C
Compound: 2E,4Z-Octadienal
SMILES: O=C/C=C/C=C\CCC
Compound: 2E,6Z-Octadienal
SMILES: O=C\C=C\CC/C=C\C
Compound: 2E,7-Octadienal
SMILES: O=C\C=C\CCCC=C
Compound: 5,7-octadienal
SMILES: O=CCCC/C=C/C=C
Compound: 6-Methyl-3E,5-heptadien-2-one
SMILES: O=C(\C=C\C=C(C)C)C
Compound: (Z)-5-Octenal
SMILES: O=CCCC/C=C/CC
Compound: glutathionyl-3-hydroxykynurenine glucoside
SMILES: S([C@@H](CC(=O)C1=C(N)C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)=CC=C1)C(O)=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 4-octenal
SMILES: O=CCC\C=C\CCC
Compound: 3-octenal
SMILES: O=CC\C=C\CCCC
Compound: 1,5Z-Octadien-3-ol
SMILES: OC(C/C=C\CC)C=C
Compound: 2,4-Dimethyl-2E,4E-hexadien-1-ol
SMILES: OC/C(=C/C(/C)=C/C)/C
Compound: 4,5-Dimethyl-4-hexen-3-one
SMILES: O=C(C(=C(C)C)C)CC
Compound: 4-Methyl-1-hepten-3-one
SMILES: O=C(C(CCC)C)C=C
Compound: 4-Methyl-6-hepten-3-one
SMILES: O=C(C(CC=C)C)CC
Compound: 4-Methyl-4E-hepten-3-one
SMILES: O=C(/C(=C/CC)/C)CC
Compound: 4S-methyl-1-hepten-3-one
SMILES: O=C([C@H](CCC)C)C=C
Compound: 5-Methyl-5E-hepten-2-one
SMILES: O=C(CC/C(/C)=C/C)C
Compound: trans-3-Aminocyclopentane-1-carboxylic acid
SMILES: OC(=O)[C@H]1C[C@H](N)CC1
Compound: L-Ornithine monochlorohydrate/ornithine
SMILES: Cl.OC(=O)[C@@H](N)CCCN
Compound: 2,5-Dimethyloxazole
SMILES: O1C(=CN=C1C)C
Compound: 2,4-Dimethyloxazole
SMILES: O1C(=NC(=C1)C)C
Compound: 1-Methyl-1,6-dihydropyridine-2-carbaldoxime
SMILES: O/N=C/C=1N(CC=CC1)C
Compound: 8-Nonen-3-one
SMILES: O=C(CCCCC=C)CC
Compound: (2xi,4xi)-2,4-Nonadien-1-ol
SMILES: OC\C=C/C=C\CCCC
Compound: (3E,6Z)-3,6-Nonadien-1-ol
SMILES: OCC\C=C\C/C=C\CC
Compound: 1-Nonen-4-one
SMILES: O=C(CCCCC)CC=C
Compound: 3-Nonen-5-one
SMILES: O=C(CCCC)/C=C/CC
Compound: (3Z,6Z)-3,6-Nonadien-1-ol
SMILES: OCC/C=C\C/C=C\CC
Compound: 5'-butyrylphosphouridine
SMILES: CCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O
Compound: 7-Methyl-3-octen-2-one
SMILES: O=C(\C=C\CCC(C)C)C
Compound: 2,6-Nonadien-1-ol
SMILES: OC\C=C\CC/C=C/CC
Compound: 2-Methyl-2-octenal
SMILES: O=C\C(=C\CCCCC)\C
Compound: Santene hydrate
SMILES: OC1(C2CC(C1C)CC2)C
Compound: 3-Methylene-2-octanone
SMILES: O=C(C(CCCCC)=C)C
Compound: 2-Ethyl-2-heptenal
SMILES: O=C\C(=C\CCCC)\CC
Compound: 4Z-Nonenal
SMILES: O=CCC/C=C\CCCC
Compound: 6E,8-nonadien-2S-ol
SMILES: O[C@H](CCC/C=C/C=C)C
Compound: 6Z,8-Nonadien-2S-ol
SMILES: O[C@H](CCC/C=C\C=C)C
Compound: 3-nonenal
SMILES: O=CC\C=C\CCCCC
Compound: 6-nonenal
SMILES: O=CCCCC/C=C/CC
Compound: 6E,8-Nonadien-2R-ol
SMILES: O[C@@H](CCC/C=C/C=C)C
Compound: 6Z,8-Nonadien-2R-ol
SMILES: O[C@@H](CCC/C=C\C=C)C
Compound: 2,4-Dimethyl-2E,4E-heptadien-1-ol
SMILES: OC/C(=C/C(=C/CC)/C)/C
Compound: 4Z-Nonen-2-one
SMILES: O=C(C/C=C\CCCC)C
Compound: 6Z-Nonen-2-one
SMILES: O=C(CCC/C=C\CC)C
Compound: 6E-Nonen-2-one
SMILES: O=C(CCC/C=C/CC)C
Compound: 4,6-Dimethyl-4E-hepten-3-one
SMILES: O=C(\C(=C\C(C)C)\C)CC
Compound: Hypoglycin
SMILES: OC(=O)[C@@H](N)C[C@H]1CC1=C
Compound: 3,4,4-Trimethyl-1,2-cyclopentanedione
SMILES: OC1=C(C(CC1=O)(C)C)C
Compound: 2-Hydroxy-3,4,5-trimethyl-2-cyclopenten-1-one
SMILES: OC1=C(C(C(C1=O)C)C)C
Compound: 3-Propyl-1,2-cyclopentanedione
SMILES: O=C1C(CCC1=O)CCC
Compound: 3-Isopropyl-1,2-cyclopentanedione
SMILES: O=C1C(C(C)C)CCC1=O
Compound: 3,5,5-Trimethyl-1,2-cyclopentanedione
SMILES: O=C1C(CC(C1=O)C)(C)C
Compound: 4-Ethyl-2-hydroxy-3-methyl-2-cyclopenten-1-one
SMILES: OC1=C(C(CC1=O)CC)C
Compound: Allyl tiglate
SMILES: O(C(=O)\C(=C\C)\C)CC=C
Compound: Ethyl 2-methyl-3,4-pentadienoate
SMILES: O(C(=O)C(C)C=C=C)CC
Compound: 3-Ethyl-5-methyl-1,2-cyclopentanedione
SMILES: O=C1C(CC(C1=O)C)CC
Compound: 2-octenedial
SMILES: O=CCCCC/C=C/C=O
Compound: 4-octenedial
SMILES: O=CCC/C=C/CCC=O
Compound: 2E,5-Hexadienyl acetate
SMILES: O(C/C=C/CC=C)C(=O)C
Compound: 4Z,7-octadienoic acid
SMILES: OC(=O)CC/C=C\CC=C
Compound: Ethyl 2E-hexenoate
SMILES: O(CC)C(=O)\C=C\CCC
Compound: Ethyl (E)-3-hexenoate
SMILES: O(C(=O)C/C=C\CC)CC
Compound: (3E)-2-Propylpent-3-enoic acid
SMILES: OC(=O)C(CCC)/C=C/C
Compound: 3-bromo-2E-acrylic acid
SMILES: Br\C=C\C(O)=O
Compound: 2,2-Dihydroperoxypropane
SMILES: O(O)C(OO)(C)C
Compound: 1-Ethoxy-3-methyl-2-butene
SMILES: O(CC=C(C)C)CC
Compound: (+/-)-2-Methylhexanal
SMILES: O=CC(CCCC)C
Compound: (2R,4Z)-4-Hepten-2-ol
SMILES: OC(C/C=C\CC)C
Compound: 3-Methylcyclohexanol
SMILES: OC1CC(CCC1)C
Compound: 4Z-Hepten-2R-ol
SMILES: O[C@@H](C/C=C\CC)C
Compound: delta4-hepten-2-ol.
SMILES: OC(C/C=C/CC)C
Compound: 4S-Methylhexan-3-one
SMILES: O=C([C@H](CC)C)CC
Compound: 3-Methylhexan-2-one
SMILES: O=C(C(CCC)C)C
Compound: 4-Methylhexan-2-one
SMILES: O=C(CC(CC)C)C