MonarchInit/C3PO huggingface dataset:
Compound: 2-oxa-4-azatetracyclo[6.3.1.16,10.01,5]tridecan-3-one
SMILES: O1C23C(NC1=O)C4CC(C2)CC(C3)C4
Compound: methyl 5-{[2-(ethoxycarbonyl)-3-oxohex-1-enyl]amino}-2-furoate
SMILES: O1C(NC=C(C(=O)CCC)C(OCC)=O)=CC=C1C(OC)=O
Compound: ethyl 2-{[3-cyano-4-(2-furyl)-6-(2-thienyl)-2-pyridinyl]oxy}acetate
SMILES: S1C(C2=NC(OCC(OCC)=O)=C(C(=C2)C=3OC=CC3)C#N)=CC=C1
Compound: 5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
SMILES: O1[C@H](CC(=O)C=2C1=CC(O)=CC2O)C3=CC(O)=C(OC)C=C3
Compound: 4-(4-chlorophenoxy)-3,5-dimethyl-1H-pyrazole
SMILES: ClC1=CC=C(OC2=C(NN=C2C)C)C=C1
Compound: thiamine(1+) monophosphate chloride
SMILES: [Cl-].Cc1ncc(C[n+]2csc(CCOP(O)(O)=O)c2C)c(N)n1
Compound: 4-(4-hydroxy-3,5-dimethylphenyl)-2-methylphthalazin-1(2H)-one
SMILES: OC1=C(C=C(C2=NN(C(=O)C=3C2=CC=CC3)C)C=C1C)C
Compound: 5,6-diphenyl-3-(2-pyridyl)-1,2,4-triazine
SMILES: N=1C(=C(N=NC1C=2N=CC=CC2)C3=CC=CC=C3)C4=CC=CC=C4
Compound: 2,6-dimethoxy-N-(1-methyl-1H-pyrazol-5-yl)benzamide
SMILES: O(C1=C(C(OC)=CC=C1)C(=O)NC=2N(N=CC2)C)C
Compound: 1-(4-fluorophenyl)-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
SMILES: FC1=CC=C(N2CCN(CC2)CC=3NC(=NC3)C4=CC=CC=C4)C=C1
Compound: Ocfentanil
SMILES: FC=1C(N(C2CCN(CC2)CCC3=CC=CC=C3)C(=O)COC)=CC=CC1
Compound: diethyl 2-{[2-(2,4-dichlorophenoxy)anilino]methylidene}malonate
SMILES: ClC1=C(OC=2C(NC=C(C(OCC)=O)C(OCC)=O)=CC=CC2)C=CC(Cl)=C1
Compound: 5-(2-chloro-6-fluorobenzyl)-6-methyl-2-morpholinopyrimidin-4-ol
SMILES: ClC=1C(CC2=C(NC(N3CCOCC3)=NC2=O)C)=C(F)C=CC1
Compound: methyl {[(2-oxo-2H-pyran-6-yl)carbonyl]amino}methanethioate
SMILES: S(C(=O)NC(=O)C=1OC(=O)C=CC1)C
Compound: 3',4'-dimethyl-alpha-Pyrrolidinovalerophenone
SMILES: O=C(C(N1CCCC1)CCC)C2=CC(=C(C=C2)C)C
Compound: 1-Methylguanidine sulfate (2:1)
SMILES: S(O)(O)(=O)=O.N(=C(N)N)C.N(=C(N)N)C
Compound: 1-(4-benzylpiperazino)-2-(pyridin-2-ylamino)propan-1-one
SMILES: O=C(N1CCN(CC1)CC2=CC=CC=C2)C(NC=3N=CC=CC3)C
Compound: methyl 2-[(2-methoxyacetyl)amino]thiophene-3-carboxylate
SMILES: S1C(NC(=O)COC)=C(C=C1)C(OC)=O
Compound: N-(2,5-dichlorobenzyl)-5-ethyl-1H-indole-2-carboxamide
SMILES: ClC1=C(CNC(=O)C=2NC3=C(C2)C=C(C=C3)CC)C=C(Cl)C=C1
Compound: 6,8-dihydroxy-3-(10-hydroxyundecyl)-3,4-dihydro-1H-2-benzopyran-1-one
SMILES: O1C(CCCCCCCCCC(O)C)CC2=C(C1=O)C(O)=CC(O)=C2
Compound: Sorbitan monostearate
SMILES: O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCCCCCCCCCCCC)[H]
Compound: 4-chloro-5-morpholino-2-quinoxalin-2-ylpyridazin-3(2H)-one
SMILES: ClC1=C(N2CCOCC2)C=NN(C1=O)C3=NC=4C(N=C3)=CC=CC4
Compound: 1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]piperidine
SMILES: S(=O)(=O)(N1CCCCC1)C2=C(ON=C2C)C
Compound: 15-deoxy-delta12,14-Prostaglandin J2-biotin
SMILES: S1[C@@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCCC(=O)NCCCCCNC(=O)CCC/C=C\C[C@@H]3\C(\C(=O)C=C3)=C/C=C/CCCCC
Compound: JWH 250 N-pentanoic acid metabolite
SMILES: O=C(C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)CC=3C(OC)=CC=CC3
Compound: N1-(3-pyridyl)-2,3,4,5,6-pentamethylbenzene-1-sulfonamide
SMILES: S(=O)(=O)(NC=1C=CC=NC1)C2=C(C(=C(C(=C2C)C)C)C)C
Compound: N-[2-chloro-6-(trifluoromethoxy)phenyl]-2,2-dimethylpropanamide
SMILES: ClC=1C(NC(=O)C(C)(C)C)=C(OC(F)(F)F)C=CC1
Compound: 3-naphthalen-2-yl-D-alanine
SMILES: N[C@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O
Compound: 2-(1,3,4-oxadiazol-2-yl)phenyl 4-chlorobenzoate
SMILES: ClC1=CC=C(C(OC=2C(=CC=CC2)C=3OC=NN3)=O)C=C1
Compound: 2-oxopiperidine-3-carbohydrazide
SMILES: O=C1NCCCC1C(=O)NN
Compound: Methylbenzethonium chloride
SMILES: [Cl-].O(CC[N+](CC1=CC=CC=C1)(C)C)CCOC2=C(C=C(C(CC(C)(C)C)(C)C)C=C2)C
Compound: Dihomo-gamma-linolenic acid ethyl ester
SMILES: O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CC
Compound: 3-phenyl-5-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2,4-thiadiazole
SMILES: S1N=C(N=C1N2N=C(C=C2)C(F)(F)F)C3=CC=CC=C3
Compound: 3,4-dimethyl-N-[4-(4-methylpiperazino)benzyl]benzamide
SMILES: O=C(NCC1=CC=C(N2CCN(CC2)C)C=C1)C3=CC(=C(C=C3)C)C
Compound: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methoxybenzoic acid
SMILES: O(C1=CC(=C(C2=C(NN=C2C)C)C=C1)C(O)=O)C
Compound: 4-(cyclohexylcarbonyl)-1-phenethylpiperazine-2,6-dione
SMILES: O=C(N1CC(=O)N(C(=O)C1)CCC2=CC=CC=C2)C3CCCCC3
Compound: UR-144 N-(5-Bromopentyl) analog
SMILES: BrCCCCCN1C=C(C(=O)C2C(C2(C)C)(C)C)C=3C1=CC=CC3
Compound: methyl 6-{[4-(trifluoromethyl)anilino]carbonyl}nicotinate
SMILES: FC(F)(F)C1=CC=C(NC(=O)C2=NC=C(C=C2)C(OC)=O)C=C1
Compound: 6-cyclohex-3-enyl-5-nitropiperidin-2-one
SMILES: O=C1NC(C2CCC=CC2)C([N+]([O-])=O)CC1
Compound: ethyl 2-cyano-3-(3-thienyl)acrylate
SMILES: S1C=C(C=C(C(OCC)=O)C#N)C=C1
Compound: 1,4-dihydroxy-1,4-dimethyl-7-(propan-2-ylidene)-decahydroazulen-6-one
SMILES: OC1(C2C(CC1)C(O)(CC(=O)C(C2)=C(C)C)C)C
Compound: delta8-THC
SMILES: O1C([C@]2([C@@](CC(=CC2)C)(C=3C1=CC(=CC3O)CCCCC)[H])[H])(C)C
Compound: (2E,4E)-N-[2-(4-hydroxyphenyl)ethyl]dodeca-2,4-dienamide
SMILES: OC1=CC=C(CCNC(=O)\C=C\C=C\CCCCCCC)C=C1
Compound: 2-(3,4-dihydroxyphenyl)acetamide
SMILES: OC=1C=C(CC(=O)N)C=CC1O
Compound: 4-morpholinobenzoic acid
SMILES: O1CCN(CC1)C2=CC=C(C=C2)C(O)=O
Compound: 2-(4-aminophenoxy)isophthalonitrile
SMILES: O(C1=C(C=CC=C1C#N)C#N)C2=CC=C(N)C=C2
Compound: Cyclo(glycyl-L-tryptophyl-L-prolylglycyl-L-valylglycyl-beta-hydroxy-L-tyrosyl)
SMILES: O=C1N2[C@@](CCC2)(C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CC=3C=4C(NC3)=CC=CC4)C(O)C5=CC=C(O)C=C5)[H]
Compound: 17beta-Hydroxy-androstano[3,2-c]isoxazole
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=NOC=C5C4)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: 1-hydroxy-2-phenyl-1,5,6,7-tetrahydro-4H-benzimidazol-4-one
SMILES: ON1C=2CCCC(=O)C2N=C1C3=CC=CC=C3
Compound: N-(2,6-Dimethylphenyl)-N-(methoxyacetyl) alanine
SMILES: O(CC(=O)N(C1=C(C=CC=C1C)C)[C@@H](C)C(O)=O)C
Compound: O-Arachidonoyl ethanolamine
SMILES: O(C(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)CCN
Compound: (5epsilon,9epsilon,16epsilon)-17-Hydroxykauran-19-oic acid
SMILES: OCC1C2CC3(C([C@@]4(C(CC3)[C@@](CCC4)(C)C(O)=O)C)CC2)C1
Compound: N1-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILES: O1C2=C(OCC1)C=CC(NC(=O)C)=C2
Compound: 3-(3-pyridinyl)propanoic acid
SMILES: OC(=O)CCC=1C=CC=NC1
Compound: 3-amino-2-phenyl-2H-pyrazolo[4,3-c]pyridine-4,6-diol
SMILES: O=C1NC(O)=CC2=NN(C(N)=C21)C3=CC=CC=C3
Compound: ethyl 2,3-dioxo-1,2,3,4-tetrahydroquinoline-4-carboxylate
SMILES: O(C(=O)C1C=2C(NC(=O)C1=O)=CC=CC2)CC
Compound: 5-acetyl-2,6-dimethyl-1,2,3,4-tetrahydropyridin-4-one
SMILES: CC1CC(=O)C(C(C)=O)=C(C)N1
Compound: N-Cyclohexyl-N-methylcyclohexanamine
SMILES: N(C1CCCCC1)(C2CCCCC2)C
Compound: 17alpha-Methyl-androstan-3-hydroxyimine-17beta-ol
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C\C(=N\O)\CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: 3,3-dimethyl-5-oxo-5-[(3-phenyl-1H-pyrazol-5-yl)amino]pentanoic acid
SMILES: O=C(NC1=NNC(=C1)C2=CC=CC=C2)CC(CC(O)=O)(C)C
Compound: JWH 073 N-(4-hydroxybutyl) metabolite
SMILES: O=C(C=1C=2C(N(CCCCO)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: R-1 Methanandamide phosphate
SMILES: P(OC[C@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)C)(O)(O)=O
Compound: (+/-)5(6)-EET Ethanolamide
SMILES: O1[C@H]([C@H]1C/C=C\C/C=C\C/C=C\CCCCC)CCCC(=O)NCCO
Compound: 1,5-anhydro-2-O-(6-O-benzoyl-alpha-L-galactopyranosyl)-D-glucitol
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)COC(=O)C3=CC=CC=C3
Compound: 4-oxo-5-phenylpentanoic acid
SMILES: O=C(CC1=CC=CC=C1)CCC(O)=O
Compound: 2-piperidinobenzoic acid
SMILES: OC(=O)C=1C(N2CCCCC2)=CC=CC1
Compound: kynurenic acid
SMILES: OC(=O)c1cc(O)c2ccccc2n1
Compound: 1,3-dimethyl 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILES: O(C(=O)C1C(C(C1C2=CC=C(O)C=C2)C(OC)=O)C3=CC=C(O)C=C3)C
Compound: 4-(2-chloro-6-fluorobenzyl)-1,3,5-trimethyl-1H-pyrazole
SMILES: ClC=1C(CC2=C(N(N=C2C)C)C)=C(F)C=CC1
Compound: 5-(4-morpholinoanilino)-5-oxo-3-phenylpentanoic acid
SMILES: O1CCN(CC1)C2=CC=C(NC(=O)CC(CC(O)=O)C3=CC=CC=C3)C=C2
Compound: N-cyclohexyl-N-methyl-6-quinoxalinecarboxamide
SMILES: O=C(N(C1CCCCC1)C)C2=CC3=NC=CN=C3C=C2
Compound: 5-Methyl-8-nitro-3-spirocyclohexyl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILES: [O-][N+](=O)C1=CC=2CNC3(CC(C2C=C1)C)CCCCC3
Compound: cyclohexyl{4-[4-nitro-2-(1H-pyrrol-1-yl)phenyl]piperazino}methanone
SMILES: O=C(N1CCN(CC1)C2=C(N3C=CC=C3)C=C([N+]([O-])=O)C=C2)C4CCCCC4
Compound: 4-(pentyloxy)benzene-1-carbohydrazide
SMILES: O(CCCCC)C1=CC=C(C=C1)C(=O)NN
Compound: 5-hydroxy-4-methoxy-5,6-dihydro-2H-pyran-2-one
SMILES: O1CC(O)C(OC)=CC1=O
Compound: 8(9)-EET Ethanolamide
SMILES: O1[C@H]([C@H]1C/C=C\C/C=C\CCCCC)C/C=C\CCCC(=O)NCCO
Compound: methyl 1-isopropyl-1H-1,2,3-benzotriazole-5-carboxylate
SMILES: O(C(=O)C1=CC=2N=NN(C(C)C)C2C=C1)C
Compound: 1D-myo-inositol 1,2,3,4,5-pentakisphosphate
SMILES: O[C@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O
Compound: methyl 2-[(2-acetyl-3-oxo-1-butenyl)amino]acetate
SMILES: O(C(=O)CNC=C(C(=O)C)C(=O)C)C
Compound: 3-methyl-5-oxo-5-(4-toluidino)pentanoic acid
SMILES: O=C(NC1=CC=C(C=C1)C)CC(CC(O)=O)C
Compound: bicyclo[2.2.2]oct-2-en-1-yl 4-methylbenzene-1-sulfonate
SMILES: S(OC12CCC(CC1)C=C2)(=O)(=O)C3=CC=C(C=C3)C
Compound: 1-(3,4-dimethoxyphenyl)ethan-1-one oxime
SMILES: O(C=1C=C(C=CC1OC)/C(=N\O)/C)C
Compound: 4-(2,3-dihydro-1H-indol-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
SMILES: N1(CCC=2C1=CC=CC2)C3=NC=NC=4N(N=CC34)C5=CC=CC=C5
Compound: 5-(2,5-dihydroxyhexyl)oxolan-2-one
SMILES: O1C(CC(O)CCC(O)C)CCC1=O
Compound: N-cyclooctylurea
SMILES: O=C(NC1CCCCCCC1)N
Compound: 6-amino-1-(2-methylphenyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES: O=C1N(C=2C(=CC=CC2)C)C(N)=CC(=O)N1
Compound: N-(4-morpholinophenyl)-4-(1H-pyrazol-1-yl)benzamide
SMILES: O1CCN(CC1)C2=CC=C(NC(=O)C3=CC=C(N4N=CC=C4)C=C3)C=C2
Compound: N'-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]-4-methylbenzohydrazide
SMILES: S1C(C(C)(C)C)=CC=2N=CN=C(NNC(=O)C3=CC=C(C=C3)C)C12
Compound: vanillin
SMILES: [H]C(=O)C1=CC(OC)=C(O)C=C1
Compound: 3-ethyl-4-hydroxy-1-methyl-1,2-dihydroquinolin-2-one
SMILES: OC1=C(C(=O)N(C=2C1=CC=CC2)C)CC
Compound: 2,4-diaziran-1-yl-6-(1-phenyl-1H-pyrrol-2-yl)-1,3,5-triazine
SMILES: N1(CC1)C2=NC(N3CC3)=NC(=N2)C=4N(C5=CC=CC=C5)C=CC4
Compound: ethyl 2-[2-(2,4-difluorophenyl)-1,3-thiazol-4-yl]acetate
SMILES: S1C(=NC(CC(OCC)=O)=C1)C2=C(F)C=C(F)C=C2
Compound: 4-(benzoylamino)-3-hydroxybutanoic acid
SMILES: OC(CNC(=O)C1=CC=CC=C1)CC(O)=O
Compound: N-(4-chlorophenyl)-5-hex-1-ynylnicotinamide
SMILES: ClC1=CC=C(NC(=O)C=2C=C(C#CCCCC)C=NC2)C=C1
Compound: 5-fluoro AB-PINACA N-(4-hydroxypentyl) metabolite
SMILES: FCC(O)CCCN1N=C(C=2C1=CC=CC2)C(=O)NC(C(C)C)C(=O)N
Compound: 2-[(carboxymethyl)(methyl)amino]-5-methoxybenzoic acid
SMILES: O(C1=CC(=C(N(CC(O)=O)C)C=C1)C(O)=O)C
Compound: Obscurolide A1
SMILES: O1C(C(NC2=CC=C(C=C2)C(O)=O)CC1=O)/C=C/C(O)C
Compound: 4-oxododecanedioic acid
SMILES: O=C(CCCCCCCC(O)=O)CCC(O)=O
Compound: 3,3-dimethyl-2-morpholino-2,3-dihydrobenzo[b]furan-5-ol
SMILES: O1C(N2CCOCC2)C(C3=C1C=CC(O)=C3)(C)C
Compound: L-norleucine
SMILES: CCCC[C@H](N)C(O)=O
Compound: 7-chloro-2-methyl-3-(4-pyridylmethyl)-3,4-dihydroquinazolin-4-one
SMILES: ClC1=CC=2N=C(N(CC3=CC=NC=C3)C(=O)C2C=C1)C
Compound: 2-(4,4-diphenyl-1-piperidinobuta-1,3-dienyl)phenyl acetate
SMILES: O(C=1C(C(N2CCCCC2)=CC=C(C3=CC=CC=C3)C4=CC=CC=C4)=CC=CC1)C(=O)C
Compound: 2-(4-methylphenyl)-2-oxoethyl thiocyanate
SMILES: S(CC(=O)C1=CC=C(C=C1)C)C#N
Compound: ethyl 5-phenyl-1-(2,4,6-trichlorophenyl)-1H-pyrazole-4-carboxylate
SMILES: ClC1=C(N2N=CC(=C2C3=CC=CC=C3)C(OCC)=O)C(Cl)=CC(Cl)=C1
Compound: methyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILES: O(C(=O)C1=C(NC(=C1)C)C)C
Compound: 3,4-Methylenedioxy-alpha-pyrrolidinopropiophenone
SMILES: O=C(C(N1CCCC1)C)C2=CC=3OCOC3C=C2
Compound: Obacunoic acid
SMILES: O1[C@@]23[C@]4([C@@]([C@@]([C@@](CC4=O)(C(O)(C)C)[H])(C)/C=C\C(O)=O)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=5C=COC5)C)[H])C
Compound: 2-{2-[4-(tert-butyl)phenyl]-4-hydroxy-1,3-thiazol-5-yl}acetic acid
SMILES: S1C(=NC(O)=C1CC(O)=O)C2=CC=C(C(C)(C)C)C=C2
Compound: (4E)-1,7-bis(3,4-dihydroxyphenyl)hept-4-en-3-one
SMILES: O=C(CCC1=CC(O)=C(O)C=C1)\C=C\CCC2=CC(O)=C(O)C=C2
Compound: 4-quinolyl(5-vinyl-1-azabicyclo[2.2.2]oct-2-yl)methanol
SMILES: OC(C1N2CC(C(C1)CC2)C=C)C=3C=4C(N=CC3)=CC=CC4
Compound: 2-(2-acetyl-3,5-dihydroxyphenyl)acetic acid
SMILES: OC=1C(=C(CC(O)=O)C=C(O)C1)C(=O)C
Compound: 7-hydroxycoumarinyl-gamma-linolenate
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)C1=CC=2OC(=O)C=CC2C=C1
Compound: Tetrahydroaldosterone
SMILES: O1[C@@]2([C@]3([C@]([C@]4([C@](C2)([C@H](CC4)C(=O)CO)C1O)[H])(CC[C@]5([C@@]3(CC[C@@H](O)C5)C)[H])[H])[H])[H]
Compound: Fluoroisobutyrylfentanyl
SMILES: FC1=CC=C(N(C2CCN(CC2)CCC3=CC=CC=C3)C(=O)C(C([2H])([2H])[2H])(C([2H])([2H])[2H])[2H])C=C1
Compound: 2-{[methyl(2,3,4,5,6-pentahydroxyhexyl)amino]methylidene}malononitrile
SMILES: OC(C(O)C(O)CO)C(O)CN(C)C=C(C#N)C#N
Compound: p-Coumaroyl spermidine
SMILES: O=C(NCCCCNCCCN)/C=C/C1=CC=C(O)C=C1
Compound: 6-(4-phenylpiperazino)hexanoic acid hydrochloride
SMILES: Cl.OC(=O)CCCCCN1CCN(CC1)C2=CC=CC=C2
Compound: N5-(pyridin-2-ylmethyl)-1H-1,2,4-triazole-3,5-diamine
SMILES: N(CC=1N=CC=CC1)C=2N=C(NN2)N
Compound: 3-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]acrylonitrile
SMILES: FC(F)(F)C=1C=C(/C(=C/N(C)C)/C#N)C=CC1
Compound: 4-(Diethylamino)salicylaldehyde
SMILES: OC=1C=C(N(CC)CC)C=CC1C=O
Compound: N(1)-(5-phospho-D-ribosyl)glycinamide
SMILES: NCC(=O)NC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O
Compound: 3,5-di(2-furylmethylidene)tetrahydro-2H-pyran-4-one
SMILES: O1CC(C(=O)C(C1)=CC=2OC=CC2)=CC=3OC=CC3
Compound: 2-Oxo-2H-chromen-7-yl 6-O-Beta-D-xylopyranosyl-Beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=3OC(=O)C=CC3C=C2)CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O
Compound: 2-morpholinophenyl 2-furoate
SMILES: O1CCN(CC1)C=2C(OC(=O)C=3OC=CC3)=CC=CC2
Compound: Oleoyl ethylamide
SMILES: O=C(NCC)CCCCCCC/C=C\CCCCCCCC
Compound: 2-({2-oxo-2-[(2-oxo-3-azepanyl)amino]ethyl}sulfanyl)acetic acid
SMILES: S(CC(=O)NC1CCCCNC1=O)CC(O)=O
Compound: 2-(tert-butyl)-6,7-dimethoxy-4H-3,1-benzoxazin-4-one
SMILES: O1C(=NC=2C(C1=O)=CC(OC)=C(OC)C2)C(C)(C)C
Compound: Delta-Tridecalactone
SMILES: O1C(CCCCCCCC)CCCC1=O
Compound: 5-(tert-butyl)-2-methyl-N-(4-nitrophenyl)-3-furamide
SMILES: O1C(C(C)(C)C)=CC(=C1C)C(=O)NC2=CC=C([N+]([O-])=O)C=C2
Compound: 2-(4-chlorophenyl)-2-oxoethyl 2,6-bis(trifluoromethyl)benzoate
SMILES: ClC1=CC=C(C(=O)COC(=O)C2=C(C=CC=C2C(F)(F)F)C(F)(F)F)C=C1
Compound: 2-[2-(2,6-Dimethylmorpholino)-2-oxoethoxy]phenyl N,N-dimethylcarbamate
SMILES: O1C(CN(CC1C)C(=O)COC=2C(OC(=O)N(C)C)=CC=CC2)C
Compound: isoquinolin-1(2H)-one
SMILES: O=c1[nH]ccc2ccccc12
Compound: 1-methyl-3-phenyl-1H-pyrazol-5-amine
SMILES: N1(N=C(C2=CC=CC=C2)C=C1N)C
Compound: 4-(Beta-D-Glucopyranosyloxy)benzyl 4,5-dideoxy-3-C-methylpentonate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)COC(=O)C(O)C(O)(CC)C)CO
Compound: 4-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]-2-(trimethylazaniumyl)butanoate
SMILES: O(CCC([N+](C)(C)C)C([O-])=O)CC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC
Compound: N'1-(6-methylpyridazin-3-yl)-4-chlorobenzene-1-carbohydrazide
SMILES: ClC1=CC=C(C(=O)NNC2=NN=C(C=C2)C)C=C1
Compound: 5,6-dimethyl-4-oxo-4H-pyran-2-carboxylic acid
SMILES: O1C(=C(C(=O)C=C1C(O)=O)C)C
Compound: trans-4-Phenyl-4-piperidinocyclohexanol
SMILES: OC1CCC(N2CCCCC2)(CC1)C3=CC=CC=C3
Compound: 6,6-dimethyl-4-piperidino-5,6-dihydro-2H-thiine-2-thione
SMILES: S1C(CC(N2CCCCC2)=CC1=S)(C)C
Compound: thiosulfinate
SMILES: C(\S(S\C=C\C)=O)=C/C
Compound: 4-hydroxyhexan-3-one
SMILES: CCC(O)C(=O)CC
Compound: alpha-D-Manp-(1->2)-[alpha-D-Manp-(1->6)]-alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: psora 4
SMILES: O=C1OC2=CC3=C(C=CO3)C(OCCCCC3=CC=CC=C3)=C2C=C1
Compound: G(8-O-4)G(8-O-4)S(8-5)G'
SMILES: COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC(CO)C(C4=CC(=C(C=C4)OC(CO)C(C5=CC(=C(C=C5)O)OC)O)OC)O)OC)/C=C/C=O
Compound: G(8-O-4)G'
SMILES: COC1=C(C=CC(=C1)/C=C/C=O)OC(CO)C(C2=CC(=C(C=C2)O)OC)O
Compound: LFM-A13
SMILES: C\C(O)=C(/C#N)C(=O)NC1=CC(Br)=CC=C1Br
Compound: 12-amino-octadecanoic acid
SMILES: OC(=O)CCCCCCCCCCC(N)CCCCCC
Compound: Ganoderenic acid D
SMILES: OC1C=2C3(C(C(CC3=O)C(C)=CC(=O)CC(C)C(O)=O)(CC(=O)C2C4(C(C1)C(C(=O)CC4)(C)C)C)C)C
Compound: OA-PE
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(O)=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OCCN)(O)=O
Compound: Ganoderenic acid B
SMILES: OC1C=2C3(C(C(CC3=O)C(C)=CC(=O)CC(C)C(O)=O)(CC(=O)C2C4(C(C(C(O)CC4)(C)C)C1)C)C)C
Compound: 7,12-Dihydroxy-3,11,15,23-tetraoxolanost-8-en-26-oic acid
SMILES: OC1C2(C(C3=C(C4(C(CC3O)C(C(=O)CC4)(C)C)C)C1=O)(C(=O)CC2C(CC(=O)CC(C)C(O)=O)C)C)C
Compound: Hovenolactone
SMILES: O1[C@@]([C@@]2([C@]3([C@]4(C([C@@]5(C(CC4)C([C@@H](O)CC5)(C)C)C)CC2)C)CC(OC3)=O)[H])([C@@]1(C[C@@H](O)C=C(C)C)C)[H]
Compound: Anabsin
SMILES: O1[C@@]2([C@]34[C@@]([C@@]([C@]5([C@@]3(C(=C6[C@@]5([C@@](O)(CC[C@@]7([C@@]6(OC(=O)[C@H]7C)[H])[H])C)[H])C)[H])[H])([C@@H]2O)[H])([C@@]1(CC[C@@]8([C@@]4(OC(=O)[C@H]8C)[H])[H])C)[H])C
Compound: PGF2alpha alcohol
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/[C@@H](O)CCCCC)C/C=C\CCCCO
Compound: 1,25-Dihydroxylumisterol(3)
SMILES: OC1[C@@]2(C3C([C@]4([C@@](C(CC4)[C@H](C)/C=C/[C@H](C(O)(C)C)C)(CC3)C)[H])=CC=C2C[C@@H](O)C1)C
Compound: Glyuranolide
SMILES: O1[C@]2([C@]3([C@](C=4[C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O)CC6)(C)C)[H])C)(C(=O)C4)[H])C)(CC3)C(OC)=O)(C[C@](C2)(C1=O)C)[H])C)[H]
Compound: 3,4,5-trihydroxy-6-(2-oxo-1,2-diphenylethoxy)oxane-2-carboxylic acid
SMILES: O1C(OC(C2=CC=CC=C2)C(=O)C3=CC=CC=C3)C(O)C(O)C(O)C1C(O)=O
Compound: 3Z,13Z-octadecadien-1-ol
SMILES: OCC/C=C\CCCCCCCC/C=C\CCCC
Compound: vanillyl alcohol
SMILES: COc1cc(CO)ccc1O
Compound: 24-methylene-5alpha-cholestan-3alpha,12alpha,16alpha-triol
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(C[C@@H](O)[C@@]2([C@@H](CCC(C(C)C)=C)C)[H])[H])C
Compound: Ganoderic acid N
SMILES: OC1C=2C3(C(C(CC3=O)C(O)(CC(=O)CC(C)C(O)=O)C)(CC(=O)C2C4(C(C1)C(C(=O)CC4)(C)C)C)C)C
Compound: Carcinomedin
SMILES: OC([C@@H](CC[C@H]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)CC(=O)C3=C)[H])C)[H])C)C)(C)C
Compound: Ganoderenic acid A
SMILES: O[C@@H]1[C@@]2([C@@]([C@H](C1)/C(/C)=C/C(=O)CC(C)C(O)=O)(CC(=O)C3=C2[C@@H](O)CC4[C@@]3(CCC(=O)C4(C)C)C)C)C
Compound: PI(16:1(9Z)/17:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O
Compound: Sandosapogenol
SMILES: OC1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(C)C=O
Compound: PI(16:1(9Z)/17:2(9Z,12Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(O)=O
Compound: 25-acetoxy-ergosta-3beta,5alpha,6beta-triol
SMILES: O[C@]12[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](C(OC(=O)C)(C)C)C)C)[H])(CC3)C)[H])(C[C@H]1O)[H])[H])(CC[C@H](O)C2)C
Compound: Ganoderiol D
SMILES: O=C1C=2C3(C(C(CC3)C(CCC(O)C(O)(CO)C)C)(CCC2C4(C(C(C(=O)CC4)(C)C)C1)C)C)C
Compound: Ganoderic acid G
SMILES: OC1C2(C(C3=C(C4(C(C(C(O)CC4)(C)C)CC3O)C)C1=O)(C(=O)CC2C(CC(=O)CC(C)C(O)=O)C)C)C
Compound: (R)-2-hydroxypropyl-CoM
SMILES: C[C@@H](O)CSCCS(O)(=O)=O
Compound: VD 2736
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@](CCC2)(C(=CC3)[C@@H](C)/C=C/C=C/C(O)(CC)CC)C)[H])\C([C@@H](O)C1)=C
Compound: Ganoderic acid theta
SMILES: O[C@H]1[C@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)CC4)(C)C)(CC3=O)[H])C)C1=O)(C(=O)C[C@@]2([C@@H](C[C@H](O)/C=C(\C)/C(O)=O)C)[H])C)C
Compound: VD 2728
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@](CCC2)(C(=CC3)[C@H](C)/C=C/C=C/C(O)(CC)CC)C)[H])\C([C@@H](O)C1)=C
Compound: (9Z,11S,16S)-1-Acetoxy-9,17-octadecadiene-12,14-diyne-11,16-diol
SMILES: O(CCCCCCCC/C=C/C(O)C#CC#CC(O)C=C)C(=O)C
Compound: PI(P-16:0/15:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)CO/C=C\CCCCCCCCCCCCCC)(O)=O
Compound: 4-(2,6,6-Trimethyl-1-cyclohexenyl)-2-butanol
SMILES: OC(CCC=1C(CCCC1C)(C)C)C
Compound: Cavipetin A
SMILES: O(C\C(=C\CC/C(=C/CC/C(=C/CC/C(/C)=C/COC(=O)/C(/C)=C/C(O)=O)/C)/C)\C)C(=O)/C(/C)=C/C(O)=O
Compound: D-erythro-Sphingosine C-17
SMILES: OC([C@@H](N)CO)\C=C\CCCCCCCCCCCC
Compound: Asparaginyl-Phenylalanine
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)C(N)CC(=O)N
Compound: Ganoderic acid C1
SMILES: O[C@@H]1C=2[C@]3([C@@]([C@](CC3=O)([C@@H](CC(=O)C[C@@H](C)C(O)=O)C)[H])(CC(=O)C2[C@@]4([C@@](C1)(C(C(=O)CC4)(C)C)[H])C)C)C
Compound: 2-hydroxypenta-2,4-dienoic acid
SMILES: [H]C(C=C)=C(O)C(O)=O
Compound: Phenylalanyl-Asparagine
SMILES: O=C(NC(CC(=O)N)C(O)=O)C(N)CC1=CC=CC=C1
Compound: 24-Nor-9,11-seco-11-acetoxy-3,6-dihydroxycholest-7,22-dien-9-one
SMILES: O[C@@H]1[C@@]2([C@@](C(=O)C([C@H]3[C@@]([C@](CC3)([C@H](C)/C=C/C(C)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)C)[H]
Compound: Physagulin C
SMILES: O1C2(C3(C(O)(C4C(C5(C6(OC6C4)C(O)C=CC5=O)C)CC3)C(OC(=O)C)C12)C)C(C7OC(=O)C(=C(C7)C)C)C
Compound: Ganoderic acid X
SMILES: O(C1C2(C(C(C1)C(CC/C=C(\C)/C(O)=O)C)(CC=C3C4(C(C(C(O)CC4)(C)C)CC=C23)C)C)C)C(=O)C
Compound: 8-[(3,3-dimethyloxiran-2-yl)methyl]-6-hydroxy-7-methoxy-2H-chromen-2-one
SMILES: O1C(C1CC2=C3OC(=O)C=CC3=CC(O)=C2OC)(C)C
Compound: 21-oxo-docosanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCCCCCC(O)=O)C
Compound: 6-(3,4-dihydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2H-chromen-2-one
SMILES: OC(/C=C/C=1C=C2C(OC(=O)C=C2)=CC1OC)(CO)C
Compound: 16-F1-PhytoP
SMILES: OC1C(C(C(O)C1)/C=C/C(O)CC)CCCCCCCC(O)=O
Compound: Nordalbergin
SMILES: O1C=2C(C(C3=CC=CC=C3)=CC1=O)=CC(O)=C(O)C2
Compound: (+-)-Ethyl 3-hydroxy-2-methylbutyrate
SMILES: O[C@@H]1C\C(=C\C=C/2\[C@]3([C@@]([C@](CC3)([C@@H](CC/C=C/C(O)(CC)CC)C)[H])(CCC2)C)[H])\C([C@@H](O)C1)=C
Compound: pyrroloquinoline quinol
SMILES: OC(=O)c1cc(C(O)=O)c2c(n1)c(O)c(O)c1cc([nH]c21)C(O)=O
Compound: 8-Deoxy-11-hydroxy-13-chlorogrosheimin
SMILES: ClCC1(O)C2C(OC1=O)C3C(CC(=O)C3C)C(CC2)=C
Compound: 3,5-Dihydroxyergosta-7,22-dien-6-one
SMILES: OC12[C@@]([C@@]3(C([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@@H](C(C)C)C)[H])(CC3)C)[H])=CC1=O)[H])(CCC(O)C2)C
Compound: 3,7-dihydroxy-2H-chromen-2-one
SMILES: O1C2=C(C=CC(O)=C2)C=C(O)C1=O
Compound: 19-oxo-eicosanoic acid
SMILES: O=C(CCCCCCCCCCCCCCCCCC(O)=O)C
Compound: 3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6,7-diol
SMILES: O1CC(CC=2C1=CC(O)=C(O)C2)C3=CC=C(O)C=C3
Compound: (-)-Euphomine A
SMILES: O[C@@]12[C@]([C@@H](OC3=CC=CC=C3)[C@H](C1)C)(C=C(C(O)CC(OC(=O)C)C(C=C[C@@H](C2OC(=O)C)C)(C)C)C)[H]
Compound: 2-phenyl-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
SMILES: O1C(C(O)CC=2C1=CC(O)=CC2O)C3=CC=CC=C3
Compound: 2-(5-((2Z,5Z,8Z,11Z)-tetradeca-2,5,8,11-tetraen-1-yl)furan-2-yl)-ethanoic acid
SMILES: O1C(C/C=C\C/C=C\C/C=C\C/C=C\CC)=CC=C1CC(O)=O
Compound: 9,10-dihydroxy-2-decenoic acid
SMILES: OC(CCCCC/C=C/C(O)=O)CO
Compound: Lucidone
SMILES: O(C=1C(O)=C(C(=O)C1)C(=O)/C=C/C2=CC=CC=C2)C
Compound: (R)-noradrenaline
SMILES: NC[C@H](O)c1ccc(O)c(O)c1
Compound: 7-hydroxy-1-oxo-1H-isochromene-3-carboxylic acid
SMILES: O1C(=O)C2=C(C=C1C(O)=O)C=CC(O)=C2
Compound: Ganoderiol B
SMILES: O[C@@H]1[C@@]2([C@@]([C@](C1)([C@@H](CCC=C(CO)CO)C)[H])(CC=C3C2=CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C
Compound: Goshonoside F5
SMILES: O[C@H]1[C@@]([C@@]2([C@]([C@@H](C(CC2)=C)CC/C(/C)=C/CO[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(CC1)C)[H])(CO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C
Compound: 9R-hydroxy-10E,12E-octadecadienoic acid, methyl ester
SMILES: O[C@H](CCCCCCCC(OC)=O)/C=C/C=C/CCCCC
Compound: 8-{[3-(hydroxymethyl)-3-methyloxiran-2-yl]methyl}-7-methoxy-2H-chromen-2-one
SMILES: O1C(C1CC=2C=3OC(=O)C=CC3C=CC2OC)(CO)C
Compound: ent-16-epi-16-F1t-PhytoP
SMILES: O[C@H]1[C@@H]([C@@H]([C@@H](O)C1)/C=C/[C@@H](O)CC)CCCCCCCC(O)=O
Compound: 9-F1-PhytoP
SMILES: OC1C(C(C(O)C1)/C=C/C(O)CCCCCCCC(O)=O)CC
Compound: 24-hydroxy-10Z-tetracosenoic acid
SMILES: OCCCCCCCCCCCCC/C=C\CCCCCCCCC(O)=O
Compound: delta10-12-PhytoF
SMILES: O1C(CC(O)C1/C=C/C(O)CCCCCCCC(O)=O)C(O)CC
Compound: Ganoderic acid eta
SMILES: O[C@H]1[C@]2([C@](C3=C([C@@]4([C@](C([C@@H](O)CC4)(C)C)(C[C@@H]3O)[H])C)C1=O)(C(=O)C[C@@]2([C@@H](C[C@H](O)/C=C(\C)/C(O)=O)C)[H])C)C
Compound: methoxsalen
SMILES: COc1c2occc2cc2ccc(=O)oc12
Compound: PI(O-16:0/15:1(9Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCC)COCCCCCCCCCCCCCCCC)(O)=O
Compound: Acinospesigenin A
SMILES: OC1C2[C@@]3(C([C@@]([C@@H](OC(=O)C)CC3)(CO)C)CC[C@]2(C=4[C@]([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])(C1)C)C)C
Compound: 6-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one
SMILES: O1C(\C=C\C2=CC(O)=C(OC)C=C2)=CC(OC)=CC1=O
Compound: N-linoleoyl dopamine
SMILES: O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-4-methoxy-2H-pyran-2-one
SMILES: O1C(\C=C\C2=CC(OC)=C(O)C=C2)=CC(OC)=CC1=O
Compound: 3S-aminodecanoic acid
SMILES: OC(=O)C[C@@H](N)CCCCCCC
Compound: Ganosporelactone A
SMILES: O1C2(C3C(C4(C(C3=O)(C5=C(C6(C(CC5O)C(C(=O)CC6)(C)C)C)C(=O)C4O)C)C)C(C2)C)CC(C1=O)C
Compound: 6E-nonenoic acid
SMILES: OC(=O)CCCC/C=C/CC
Compound: 7-hydroxy-3-(2-methylbut-3-en-2-yl)-2H-chromen-2-one
SMILES: O1C(=O)C(C(C)(C)C=C)=CC2=C1C=C(O)C=C2
Compound: Stoloniferone P
SMILES: O[C@H]1[C@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CCC(C(C)C)=C)C)[H])(C1)C)[H])(C[C@@H](O)C=4[C@]2(C)C(=O)C=CC4)[H])[H]
Compound: 3alpha-Hydroxy-1,7-dioxo-5beta-cholan-24-oic Acid
SMILES: O=C1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4=O)[H])C)[H])C)[H])[H]
Compound: 9,12,15-octadecatrienal
SMILES: O=CCCCCCCC/C=C/C/C=C/C/C=C/CC
Compound: (22E)-3alpha,7alpha,12alpha-Trihydroxy-5beta-chol-22-en-24-oic Acid
SMILES: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@H](C)/C=C/C(O)=O)[H])[H])C
Compound: 9,10,18-TriHOME(12Z)
SMILES: O[C@@H](CCCCCCCC(O)=O)[C@@H](O)C/C=C\CCCCCO
Compound: Tryptophyl-Serine
SMILES: O=C(NC(CO)C(O)=O)C(N)CC=1C=2C(NC1)=CC=CC2
Compound: Pacific Ciguatoxin 4A
SMILES: O1C2C(OC3(OCCC3)C(C2C)C)C(O)C(C4OC5C(OC6C(OC7(C(OC8C(OC9C(OC%10C(OC%11CC%12OC%13C(OC(C=CC%13)/C=C\C=C)C(O)C%12OC%11C=C%10)C=C9)CC=CC8)CC7O)C6)C)CC(C5)C)CC14)C
Compound: Glabrolide
SMILES: O1[C@]2([C@]3([C@](C=4[C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O)CC6)(C)C)[H])C)(C(=O)C4)[H])C)(CC3)C)(C[C@](C2)(C1=O)C)[H])C)[H]
Compound: PI(12:0/20:2(11Z,14Z))
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC)(O)=O
Compound: 8,10-hexadecadiynoic acid
SMILES: OC(=O)CCCCCCC#CC#CCCCCC
Compound: MGDG(16:3(7Z,10Z,13Z)/20:5(5Z,8Z,11Z,14Z,17Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\CC)CO
Compound: 13-(2-methylcrotonoyloxy)lupanine
SMILES: [H][C@@]1(CCN2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C
Compound: Absintholide
SMILES: O[C@H]1[C@@]2([C@]([C@]3(C4=C([C@@]2(C3=O)C)[C@]5(OC(=O)[C@H]([C@@]5(CC[C@@]4(O)C)[H])C)[H])[H])(C6=C1[C@@](O)(CC[C@@]7([C@@]6(OC(=O)[C@H]7C)[H])[H])C)C)[H]
Compound: 10Z,13Z-octadecadienoic acid
SMILES: OC(=O)CCCCCCCC/C=C\C/C=C\CCCC
Compound: L-beta-aspartyl-L-phenylalanine
SMILES: O=C(NC(CC1=CC=CC=C1)C(O)=O)CC(N)C(O)=O
Compound: tetranor-PGJM
SMILES: O=C1[C@@H]([C@@H](CCC(O)=O)C=C1)CCC(=O)CCCCC(O)=O
Compound: POV-PA
SMILES: P(OC[C@H](OC(=O)CCCC=O)COC(=O)CCCCCCCCCCCCCCC)(O)(O)=O
Compound: 6-(hydroxymethyl)-7-methoxy-2H-chromen-2-one
SMILES: O1C=2C(=CC(=C(OC)C2)CO)C=CC1=O
Compound: 11-acetoxy-3beta,6alpha-dihydroxy-24-methyl-9,11-seco-5alpha-cholesta-7,22Z-dien-9-one.
SMILES: O[C@@H]1[C@@]2([C@@](C(=O)C([C@H]3[C@@]([C@](CC3)([C@H](C)/C=C\C(C(C)C)C)[H])(CCOC(=O)C)C)=C1)(CC[C@H](O)C2)C)[H]
Compound: Citreoviridin D
SMILES: O1[C@]([C@@H](O)[C@](O)([C@@H]1C)C)(C)/C=C(\C)/C=C/C=C/C=C/C=2OC(=O)C(=C(OC)C2C)C
Compound: Isoleucyl-Hydroxyproline
SMILES: OC1CC(N(C1)C(=O)C(N)C(CC)C)C(O)=O
Compound: 9S,10S,11R-trihydroxy-12Z,15Z-octadecadienoic acid
SMILES: O[C@@H](CCCCCCCC(O)=O)[C@H](O)[C@H](O)/C=C\C/C=C\CC
Compound: diphosphate(4-)
SMILES: [O-]P([O-])(=O)OP([O-])([O-])=O
Compound: 5,3',4'-Trihydroxy-7-methoxy-4-phenylcoumarin
SMILES: O1C=2C(C(C3=CC(O)=C(O)C=C3)=CC1=O)=C(O)C=C(OC)C2
Compound: Harderoporphyrinogen
SMILES: OC(=O)CCC=1C2N=C(CC3N=C(CC4=NC(CC=5NC(C2)=C(C5CCC(O)=O)C)C(=C4C)CCC(O)=O)C(=C3C=C)C)C1C
Compound: Byrsonic acid
SMILES: O([C@H](CCCCCCCCCCCCCCC)CCC[C@@H](OC(=O)C)CC(O)=O)C(=O)C
Compound: PC(DiMe(9,3)/DiMe(9,3))
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCCCCCC=1OC(=C(C1C)C)CCC)COC(=O)CCCCCCCCC=2OC(=C(C2C)C)CCC)(O)=O
Compound: PGF2alpha-1,9-lactone
SMILES: O1[C@@]2([C@@]([C@H]([C@H](O)C2)/C=C/[C@@H](O)CCCCC)(CC=CCCCC1=O)[H])[H]
Compound: Hippuristanacetal
SMILES: O1[C@@]2([C@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C[C@H](OC(=O)C)CC6)[H])C)([C@@H](O)C4)[H])[H])(C2)[H])C(O[C@]3(C17OC([C@H](C7)C)(C)C)C)=O)[H])[H]
Compound: 9-epi-9-F1t-PhytoP
SMILES: O[C@H]1[C@@H]([C@@H]([C@@H](O)C1)/C=C/[C@H](O)CCCCCCCC(O)=O)CC
Compound: 14-O-(beta-D-glucopyranosyl)-7S,14R-dihydroxy-7,9,13,17-tetramethyl-2E,4E,8E,10E,12E,16E-octadecahexaenoic acid
SMILES: O1C([C@@H](O)[C@H](O)C(O)[C@@H]1O[C@H](CC=C(C)C)/C(/C)=C/C=C/C(=C/[C@@](O)(C/C=C/C=C/C(O)=O)C)/C)CO
Compound: Squamosinin A
SMILES: O1C(C2OC(CC2)C(O)CCCCCCCCCCC(O)CC3=CC(OC3=O)C)CCC1C4OC(CC4)C(O)CCCCC
Compound: 7',3',4'-Trihydroxy-5-methoxy-4-phenylcoumarin
SMILES: O1C2=C(C(C3=CC(O)=C(O)C=C3)=CC1=O)C(OC)=CC(O)=C2
Compound: 17-O-deacetylvindoline
SMILES: [C@@]123[C@@](N(C4=C1C=CC(=C4)OC)C)([C@]([C@@H]([C@]5([C@@]2(N(CC=C5)CC3)[H])CC)O)(C(=O)OC)O)[H]
Compound: 14-O-(alpha-L-rhamnopyranosyl)-7S,14R-dihydroxy-7,9,13,17-tetramethyl-2E,4E,8E,10E,12E,16E-octadecahexaenoic acid
SMILES: O1C([C@H](O)C(O)[C@H](O)[C@@H]1O[C@H](CC=C(C)C)/C(/C)=C/C=C/C(=C/[C@@](O)(C/C=C/C=C/C(O)=O)C)/C)C
Compound: OKODA-PG
SMILES: P(OC[C@H](OC(=O)CCCCCCCC(=O)/C=C/C=O)COC(=O)CCCCCCC/C=C\CCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: Centellasapogenol A
SMILES: OC1C(C2C(C3C(C4(C(CC3)=C5C(CC4)(CCC(C5)(C)C)C(O)=O)C)(CC2)C)(CC1O)C)(CO)C
Compound: 2-oxo-3-(2,3,4,5-tetrahydroxyphenyl)propanoic acid
SMILES: OC=1C(CC(=O)C(O)=O)=CC(O)=C(O)C1O
Compound: Physagulin B
SMILES: ClC12C(C3C(C4(O)C(CC3)(C(=CC4OC(=O)C)C(C5OC(=O)C(=C(C5)C)C)C)C)CC1O)(C)C(=O)C=CC2
Compound: Ganoderic acid V1
SMILES: OC(C1C2(C(C3=C(C4(C(C(C(O)CC4)(C)C)CC3=O)C)C(=O)C2)(C(=O)C1)C)C)(CC/C=C(\C)/C(O)=O)C
Compound: (-)-8-hydroxy-11E,17-octadecadien-9-ynoic acid
SMILES: OC(CCCCCCC(O)=O)C#C\C=C\CCCCC=C
Compound: DG(14:1(9Z)/18:3(9Z,12Z,15Z)/0:0)
SMILES: O([C@H](COC(=O)CCCCCCC/C=C\CCCC)CO)C(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
Compound: 3alpha,7alpha,16alpha,22S-Tetrahydroxy-5beta-cholestan-26-oic acid
SMILES: O[C@H]1[C@]2([C@]3([C@@]([C@]([C@H](O)C3)([C@@H]([C@@H](O)CCC(C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Compound: PS(P-20:0/17:2(9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCC)CO/C=C\CCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: reticulinylium
SMILES: COc1ccc(CC2=[N+](C)CCc3cc(OC)c(O)cc23)cc1O
Compound: rac-4-Hydroxy-4-O-(beta-D-glucuronide)-all-trans-retinyl acetate
SMILES: O([C@@H]1CCC(C(=C1C)/C=C/C(/C)=C/C=C/C(/C)=C/COC(=O)C)(C)C)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@H]2O)C(O)=O
Compound: MGDG(18:3(9Z,12Z,15Z)/18:4(6Z,9Z,12Z,15Z))
SMILES: O1[C@@H]([C@H](O)C(O)C(O)[C@@H]1OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CO
Compound: 4,6,7-trihydroxy-2H-chromen-2-one
SMILES: O1C=2C(=CC(O)=C(O)C2)C(O)=CC1=O
Compound: delta10-13-PhytoF
SMILES: O1C(CC(O)C1CC)C(O)/C=C/C(O)CCCCCCCC(O)=O
Compound: LY-367,265
SMILES: FC1=CC2=C(C=C1)C(=CN2)C1=CCN(CCN2C3=CC=CC4=C3N(CCC4)S2(=O)=O)CC1
Compound: L-744,832
SMILES: CC[C@H](C)[C@@H](COC(CC1=CC=CC=C1)C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)OC(C)C)NC[C@@H](N)CS
Compound: ketanserin tartrate
SMILES: O[C@H]([C@@H](O)C(O)=O)C(O)=O.FC1=CC=C(C=C1)C(=O)C1CCN(CCN2C(=O)NC3=CC=CC=C3C2=O)CC1
Compound: ketanserin(1+)
SMILES: FC1=CC=C(C=C1)C(=O)C1CC[NH+](CCN2C(=O)NC3=CC=CC=C3C2=O)CC1
Compound: 14-demethyllanosterol
SMILES: C12=C([C@]3([C@]([C@](CC3)([C@@H](CCC=C(C)C)C)[H])(C)CC1)[H])CC[C@@]4([C@@]2(CC[C@@H](C4(C)C)O)C)[H]
Compound: arsenic triglutathione(3-)
SMILES: S([As](SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])SC[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-])C[C@H](NC(CC[C@H]([NH3+])C(=O)[O-])=O)C(=O)NCC(=O)[O-]
Compound: 2,8-dihydroxyadenine
SMILES: NC1=NC(O)=NC2=C1N=C(O)N2
Compound: naphthalene-1,3,6,8-tetrol
SMILES: Oc1cc(O)c2c(O)cc(O)cc2c1
Compound: 1,7-octadiene
SMILES: C=CCCCCC=C
Compound: 1,2-didodecanoyl-sn-glycero-3-phosphoethanolamine
SMILES: CCCCCCCCCCCC(OC(COC(CCCCCCCCCCC)=O)COP(=O)(O)OCCN)=O
Compound: 1,2-diphytanoyl-sn-glycero-3-phosphocholine
SMILES: CC(CCCC(CCCC(CCCC(CC(=O)OC(COP(=O)(O)OCC[N+](C)(C)C)COC(CC(CCCC(CCCC(CCCC(C)C)C)C)C)=O)C)C)C)C
Compound: DM-4103
SMILES: CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(=O)CCC(O)=O
Compound: DM-4107
SMILES: CC1=CC=CC=C1C(=O)NC1=CC(C)=C(C=C1)C(=O)NC1=CC=C(Cl)C=C1C(O)CCC(O)=O
Compound: (Z)-propanethial S-oxide
SMILES: CC\C=[S+]/[O-]
Compound: (E)-propanethial S-oxide
SMILES: CC\C=[S+]\[O-]
Compound: 4-amino-2-(4-chlorophenyl)-6-(methylthio)pyrimidine-5-carbonitrile
SMILES: ClC1=CC=C(C=2N=C(SC)C(=C(N2)N)C#N)C=C1
Compound: Acetildenafil
SMILES: O=C(CN1CCN(CC1)CC)C2=CC(C=3NC(=O)C=4N(N=C(C4N3)CCC)C)=C(OCC)C=C2
Compound: 4-chloro-1H-indazol-3-amine
SMILES: ClC=1C2=C(NN=C2N)C=CC1
Compound: 3-chloro-2,6-dimethoxybenzoic acid
SMILES: ClC1=C(OC)C(=C(OC)C=C1)C(O)=O
Compound: N-benzyl-N-isopropyl-N'-[4-(trifluoromethoxy)phenyl]urea
SMILES: FC(F)(F)OC1=CC=C(NC(=O)N(C(C)C)CC2=CC=CC=C2)C=C1
Compound: 4-morpholino-3-nitrobenzene-1-sulfonamide
SMILES: S(=O)(=O)(N)C1=CC([N+]([O-])=O)=C(N2CCOCC2)C=C1
Compound: N-[3-(aminosulfonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
SMILES: S(=O)(=O)(N)C=1C=C(NC(=O)C2OC=3C(OC2)=CC=CC3)C=CC1
Compound: 2-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
SMILES: O1C(CC(=O)NC=2C1=CC=CC2)C
Compound: (3R)-8-hydroxy-3-(4-methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one
SMILES: O1[C@H](CC2=C(C1=O)C(O)=CC=C2)C3=CC=C(OC)C=C3
Compound: Lysine Butyrate
SMILES: OC(=O)[C@@H](N)CCCCN.OC(=O)CCC
Compound: 5-heptyl-4-hydroxy-6H-pyrido[3,2,1-jk]carbazol-6-one
SMILES: OC1=C(CCCCCCC)C(=O)N2C3=C(C=4C2=CC=CC4)C=CC=C31
Compound: phosphate(3-)
SMILES: [O-]P([O-])([O-])=O
Compound: 5-amino-1-phenyl-1H-pyrazole-4-carbonitrile
SMILES: N1(N=CC(=C1N)C#N)C2=CC=CC=C2
Compound: 7-methyl-3-nitroimidazo[1,2-a]pyridine
SMILES: [O-][N+](=O)C=1N2C(=NC1)C=C(C=C2)C
Compound: 5,5-Dimethylhydantoin
SMILES: O=C1NC(=O)NC1(C)C
Compound: 5-[(8Z,11Z)-pentadeca-8,11-dien-1-yl]benzene-1,3-diol
SMILES: OC1=CC(CCCCCCC/C=C\C/C=C\CCC)=CC(O)=C1
Compound: CUMYL-PICA N-pentanoic acid metabolite
SMILES: O=C(NC(C1=CC=CC=C1)(C)C)C=2C=3C(N(CCCCC(O)=O)C2)=CC=CC3
Compound: 5-(benzyloxy)-2-(hydroxymethyl)-1,4-dihydropyridin-4-one
SMILES: O(CC1=CC=CC=C1)C=2C(=O)C=C(NC2)CO
Compound: N1-cyclohexyl-4-(4-fluorobenzyl)-1,4-diazepane-1-carbothioamide
SMILES: S=C(NC1CCCCC1)N2CCN(CCC2)CC3=CC=C(F)C=C3
Compound: 4,4'-dimethoxy[1,1'-biphenyl]-2-carbonitrile
SMILES: O(C1=CC(=C(C2=CC=C(OC)C=C2)C=C1)C#N)C
Compound: 2-{[(9H-9-fluorenylmethoxy)carbonyl]amino}benzoic acid
SMILES: O(CC1C=2C(C=3C1=CC=CC3)=CC=CC2)C(=O)NC=4C(=CC=CC4)C(O)=O
Compound: 5-amino-2-(dimethylamino)benzoic acid
SMILES: OC(=O)C1=C(N(C)C)C=CC(N)=C1
Compound: 3-(1-pyrrolidinyl)-5-(trifluoromethyl)pyridine-2-carbothioamide
SMILES: S=C(N)C=1N=CC(=CC1N2CCCC2)C(F)(F)F
Compound: ethyl 3-amino-4-(methylamino)benzoate
SMILES: O(C(=O)C1=CC(N)=C(NC)C=C1)CC
Compound: alpha-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-alpha-D-glucopyranoside
SMILES: O([C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1OC(=O)C(CC)C)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: (3beta,9xi)-3-(beta-D-Glucopyranosyloxy)-14-hydroxycard-20(22)-enolide
SMILES: O[C@@]12[C@]3(C([C@@]4(C(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)C)CC[C@@]1([C@H](CC2)C=6COC(=O)C6)C)[H]
Compound: (2,6-dimethylmorpholino)(1-methyl-5-nitro-1H-pyrazol-4-yl)methanone
SMILES: O1C(CN(CC1C)C(=O)C2=C(N(N=C2)C)[N+]([O-])=O)C
Compound: N-(4-chlorophenyl)-N'-(2-phenoxyphenyl)urea
SMILES: ClC1=CC=C(NC(=O)NC=2C(OC3=CC=CC=C3)=CC=CC2)C=C1
Compound: 3-[5-(Aminosulfonyl)benzoxazol-2-yl]-7-(diethylamino)coumarin
SMILES: S(=O)(=O)(N)C1=CC=2N=C(OC2C=C1)C3=CC4=C(OC3=O)C=C(N(CC)CC)C=C4
Compound: 1-(2-furyl)pentane-1,4-dione
SMILES: O1C(C(=O)CCC(=O)C)=CC=C1
Compound: Sorbitan monooleate
SMILES: O1[C@@]([C@H](O)[C@@H](O)C1)([C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCC)[H]
Compound: 1-(4-chlorophenyl)-1-phenyl-2-(3-pyridyl)ethan-1-ol
SMILES: ClC1=CC=C(C(O)(CC=2C=CC=NC2)C3=CC=CC=C3)C=C1
Compound: 2-{4-[(2-aminophenyl)thio]-3-nitrobenzoyl}benzoic acid
SMILES: S(C1=C([N+]([O-])=O)C=C(C(=O)C=2C(=CC=CC2)C(O)=O)C=C1)C=3C(N)=CC=CC3
Compound: JWH 412 N-(5-hydroxypentyl) metabolite
SMILES: FC=1C=2C(C(C(=O)C=3C=4C(N(CCCCCO)C3)=CC=CC4)=CC1)=CC=CC2
Compound: 5-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-1H-indole-3-carbonitrile
SMILES: O=C1N(C2=CC3=C(NC=C3C#N)C=C2)C(=O)C=4C1=CC=CC4
Compound: JWH 018 N-pentanoic acid metabolite
SMILES: O=C(C=1C=2C(N(CCCCC(O)=O)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: Zeatin-7-N-glucoside
SMILES: O1C(N2C3=C(N=C2)N=CN=C3NC/C=C(\CO)/C)C(O)C(O)C(O)C1CO
Compound: 3,5-dimethyl-N'-[4-(trifluoromethyl)benzoyl]isoxazole-4-carbohydrazide
SMILES: FC(F)(F)C1=CC=C(C=C1)C(=O)NNC(=O)C2=C(ON=C2C)C
Compound: (12Z)-9,10,11-trihydroxyoctadec-12-enoic acid
SMILES: OC(CCCCCCCC(O)=O)C(O)C(O)/C=C\CCCCC
Compound: 4-oxo-4-[(pyridin-4-ylmethyl)amino]but-2-enoic acid
SMILES: O=C(NCC1=CC=NC=C1)C=CC(O)=O
Compound: 3-(4-chlorophenyl)-5-(3-phenyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole
SMILES: ClC1=CC=C(C=2N=C(ON2)C3=C(NN=C3)C4=CC=CC=C4)C=C1
Compound: 2,3-dihydroxypropyl 12-methyltridecanoate
SMILES: O(C(=O)CCCCCCCCCCC(C)C)CC(O)CO
Compound: 7-deoxyloganin
SMILES: [H][C@]12CC[C@H](C)[C@@]1([H])[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Compound: 5-chloro-N-(4-morpholinophenyl)-1H-indole-2-carboxamide
SMILES: ClC1=CC2=C(NC(=C2)C(=O)NC3=CC=C(N4CCOCC4)C=C3)C=C1
Compound: 3-amino-1H-pyrazolo[4,3-c]pyridine-4,6-diol
SMILES: OC=1NC(=O)C=C2NN=C(N)C21
Compound: 2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid
SMILES: O(C1=C(OC)C=CC(=C1)/C=C(/C(O)=O)\C#N)C
Compound: N-(1-adamantyl)-N'-(2,2-diethoxyethyl)thiourea
SMILES: S=C(NC12CC3CC(C1)CC(C2)C3)NCC(OCC)OCC
Compound: [dodecanoyl(methyl)amino]acetate
SMILES: O=C(N(OC(=O)C)C)CCCCCCCCCCC
Compound: N-Lauroylsarcosine
SMILES: O=C(N(CC(O)=O)C)CCCCCCCCCCC
Compound: 2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
SMILES: O=C(N)C=1C(NC(C1)(C)C)(C)C
Compound: 2-[(3S)-1-(1H-Indol-3-ylmethyl)-3-pyrrolidinyl]-1H-benzimidazole
SMILES: N1(C[C@](CC1)(C=2NC=3C(N2)=CC=CC3)[H])CC=4C=5C(NC4)=CC=CC5
Compound: 5-methyl-3-(2-morpholino-2-oxoethyl)-1,3-benzoxazol-2(3H)-one
SMILES: O1CCN(CC1)C(=O)CN2C3=C(OC2=O)C=CC(=C3)C
Compound: JWH-018 N-(3-methylbutyl) isomer
SMILES: O=C(C=1C=2C(N(CCC(C)C)C1)=CC=CC2)C=3C=4C(C=CC3)=CC=CC4
Compound: cis-4-carboxymethylenebut-2-en-4-olide
SMILES: OC(=O)\C=C1OC(=O)C=C\1
Compound: N1-[2-(2-pyridyl)ethyl]-2-aminobenzamide
SMILES: O=C(NCCC=1N=CC=CC1)C=2C(N)=CC=CC2
Compound: 6-(4-methoxybenzyl)-3-methyl-5,6,7,8-tetrahydroquinoline
SMILES: O(C1=CC=C(CC2CCC=3N=CC(=CC3C2)C)C=C1)C
Compound: N,N-dimethyl-5-nitro-6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
SMILES: FC(F)(F)C1=CC(OC2=NC=NC(N(C)C)=C2[N+]([O-])=O)=CC=C1
Compound: Roquefortine C
SMILES: O=C1N/C(/C(=O)N2[C@@]3(NC=4C([C@@]3(C[C@]21[H])C(C)(C)C=C)=CC=CC4)[H])=C/C=5NC=NC5
Compound: 4-Hydroxyalprazolam
SMILES: ClC1=CC2=C(N3C(=NN=C3C)C(O)N=C2C4=CC=CC=C4)C=C1
Compound: 5-methoxy-8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one
SMILES: O1C(C=CC=2C1=CC(OC)=C3C2OC(=CC3=O)C4=CC=CC=C4)(C)C
Compound: 3,6-bis[(1H-indol-3-yl)methyl]piperazine-2,5-dione
SMILES: O=C1NC(CC=2C=3C(NC2)=CC=CC3)C(=O)NC1CC=4C=5C(NC4)=CC=CC5
Compound: 3,4-dihydroxy-4-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinolin-2-one
SMILES: OC1(C(O)C(=O)NC=2C1=CC=CC2)C3=CC=C(OC)C=C3
Compound: (11E,15Z)-9,10,13-trihydroxyoctadeca-11,15-dienoic acid
SMILES: OC(CCCCCCCC(O)=O)C(O)/C=C/C(O)C/C=C\CC
Compound: morpholino(quinolin-6-yl)methanone
SMILES: O1CCN(CC1)C(=O)C2=CC3=C(N=CC=C3)C=C2
Compound: 7,8-dihydroneopterin 3'-triphosphate
SMILES: Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O
Compound: 3-(tert-butyl)-1-methyl-4,5-dihydro-1H-pyrazol-5-one
SMILES: O=C1N(N=C(C(C)(C)C)C1)C
Compound: 3-benzyl-4-hydroxy-5-(4-hydroxyphenyl)-2,5-dihydrofuran-2-one
SMILES: O1C(C(O)=C(CC2=CC=CC=C2)C1=O)C3=CC=C(O)C=C3
Compound: 8-Bromoguanosine
SMILES: BrC=1N([C@@H]2O[C@@H]([C@@H](O)[C@H]2O)CO)C=3N=C(NC(=O)C3N1)N
Compound: 3-hydroxy-2-octylpentanedioic acid
SMILES: OC(C(CCCCCCCC)C(O)=O)CC(O)=O
Compound: JWH 018 N-(5-chloropentyl) analog
SMILES: ClCCCCCN1C=2C(C(=C1)C(=O)C=3C=4C(C=CC3)=CC=CC4)=CC=CC2
Compound: (2-morpholino-5-nitrophenyl)methanol
SMILES: O1CCN(CC1)C2=C(C=C([N+]([O-])=O)C=C2)CO
Compound: 2-hydroxy-6-[(8Z,11Z)-pentadeca-8,11,14-trien-1-yl]benzoic acid
SMILES: OC=1C(=C(CCCCCCC/C=C\C/C=C\CC=C)C=CC1)C(O)=O
Compound: N1-(1-benzyl-4-piperidyl)-4-chlorobenzene-1-sulfonamide
SMILES: ClC1=CC=C(S(=O)(=O)NC2CCN(CC2)CC3=CC=CC=C3)C=C1
Compound: AKB48 N-(4-hydroxypentyl) metabolite
SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)C4=NN(C=5C4=CC=CC5)CCCC(O)C
Compound: methyl isoquinoline-3-carboxylate
SMILES: O(C(=O)C=1N=CC=2C(C1)=CC=CC2)C
Compound: (7S)-salutaridinol
SMILES: COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c24)C3=C[C@@H]1O
Compound: 1-(4-methylphenyl)-3,5-diphenylpent-2-ene-1,5-dione
SMILES: O=C(CC(C1=CC=CC=C1)=CC(=O)C2=CC=C(C=C2)C)C3=CC=CC=C3
Compound: 2,2-dimethyl-6,7-di[(4-nitrobenzyl)oxy]chroman-4-one
SMILES: O1C(CC(=O)C=2C1=CC(OCC3=CC=C([N+]([O-])=O)C=C3)=C(OCC4=CC=C([N+]([O-])=O)C=C4)C2)(C)C
Compound: 1-O-(3,4,5-Trimethoxybenzoyl)-beta-L-galactopyranose
SMILES: O1[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H]1OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CO
Compound: 4-Aminoindole
SMILES: N1C=2C(=C(N)C=CC2)C=C1
Compound: 6-methyl-7-nitro-2,3-dihydro-1,4-benzodioxine
SMILES: O1C2=C(OCC1)C=C([N+]([O-])=O)C(=C2)C
Compound: Nitrosoheptamethyleneimine
SMILES: O=NN1CCCCCCC1
Compound: 3-[2-(2-pyridyl)ethyl]-1H-indole
SMILES: N1C=2C(C(CCC=3N=CC=CC3)=C1)=CC=CC2
Compound: 2-(1H-Benzimidazol-2-yl)-N-(4-phenylmethoxyphenyl)benzamide
SMILES: O(C1=CC=C(NC(=O)C=2C(C=3NC=4C(N3)=CC=CC4)=CC=CC2)C=C1)CC5=CC=CC=C5
Compound: gamma-Linolenic acid ethyl ester
SMILES: O(C(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)CC
Compound: AKB48 N-(5-Fluoropentyl) analog
SMILES: FCCCCCN1N=C(C(=O)NC23CC4CC(C2)CC(C3)C4)C=5C1=CC=CC5
Compound: 1-(5-phospho-beta-D-ribosyl)-5'-AMP
SMILES: O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1ncn([C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)c2=N
Compound: 2-(cyclopropylcarbonyl)-3-(4-fluoroanilino)acrylonitrile
SMILES: FC1=CC=C(NC=C(C(=O)C2CC2)C#N)C=C1
Compound: Radicinin
SMILES: O1[C@H]([C@H](O)C(=O)C2=C1C=C(OC2=O)/C=C/C)C
Compound: UR-144 N-(5-hydroxypentyl) Beta-D-glucuronide
SMILES: O=C(C1C(C1(C)C)(C)C)C=2C=3C(N(C2)CCCCCO[C@@H]4OC([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=CC3
Compound: 2-[(butylamino)(imino)methyl]-1-oxohydrazinium-1-olate
SMILES: [O-][N+](=O)N\C(=N\CCCC)\N
Compound: 7-methylpyrimido[4,5-d]pyrimidin-4-amine
SMILES: N1=C2N=CN=C(N)C2=CN=C1C
Compound: AB-PINACA N-(2-fluoropentyl) isomer
SMILES: FC(CN1N=C(C=2C1=CC=CC2)C(=O)NC(C(C)C)C(=O)N)CCC
Compound: ethyl 5-hydroxy-4-oxo-4H-chromene-2-carboxylate
SMILES: O1C=2C(C(=O)C=C1C(OCC)=O)=C(O)C=CC2
Compound: 8,8-dimethyl-2-phenyl-4H,8H-pyrano[2,3-h]chromen-4-one
SMILES: O1C(C=CC2=C1C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)(C)C
Compound: 5-[(dimethylamino)methylidene]-3-phenyl-1,3-thiazolane-2,4-dione
SMILES: S1C(C(=O)N(C2=CC=CC=C2)C1=O)=CN(C)C
Compound: 4-(4-hydroxy-3-methoxyphenyl)butan-2-one oxime
SMILES: O(C=1C=C(CCC(=NO)C)C=CC1O)C
Compound: acridine-9(10H)-thione
SMILES: S=C1C=2C(NC=3C1=CC=CC3)=CC=CC2
Compound: Arachidonoyl serinol
SMILES: OCC(NC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CO
Compound: N-(4-Methylphenyl)-2,3-dihydro-3-thiophenamine 1,1-dioxide
SMILES: S1(=O)(=O)CC(NC2=CC=C(C=C2)C)C=C1
Compound: Benzo[E]pyrazolo[5,1-c][1,2,4]triazin-8-yl N,N-dimethylcarbamate
SMILES: O(C1=CC=2N3N=CC=C3N=NC2C=C1)C(=O)N(C)C
Compound: 3-methyl-1-benzothiophene-2-carbaldehyde oxime
SMILES: S1C=2C(C(=C1\C=N\O)C)=CC=CC2
Compound: 2-(tert-butyl)-1,3-thiazolane-4-carboxylic acid
SMILES: S1C(NC(C1)C(O)=O)C(C)(C)C
Compound: 2-[1-(4-nitrobenzoyl)pyrrolidine-2-amido]benzoic acid
SMILES: O=C(NC=1C(=CC=CC1)C(O)=O)C2N(CCC2)C(=O)C3=CC=C([N+]([O-])=O)C=C3
Compound: 1,3-dipyridin-3-ylpropane-1,3-dione
SMILES: O=C(CC(=O)C=1C=CC=NC1)C=2C=CC=NC2
Compound: 1-adamantyl(piperidino)methanone
SMILES: O=C(N1CCCCC1)C23CC4CC(C2)CC(C3)C4
Compound: alpha-Ethylaminohexanophenone
SMILES: O=C(C(NCC)CCCC)C1=CC=CC=C1
Compound: (2E)-4-Hydroxy-3,7-dimethyl-2,6-octadien-1-yl beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC/C=C(/C(O)CC=C(C)C)\C)CO
Compound: 3,6-dibenzyl-1,2-dihydro-1,2,4,5-tetraazine
SMILES: N1N=C(NN=C1CC2=CC=CC=C2)CC3=CC=CC=C3
Compound: N-Octyl-2-pyrrolidone
SMILES: O=C1N(CCCCCCCC)CCC1
Compound: 2-morpholinophenyl 1-methyl-1H-imidazole-4-sulfonate
SMILES: S(OC=1C(N2CCOCC2)=CC=CC1)(=O)(=O)C=3N=CN(C3)C
Compound: N-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N'-(4-fluorophenyl)urea
SMILES: ClC=1C(CN2CCC(NC(=O)NC3=CC=C(F)C=C3)CC2)=C(F)C=CC1
Compound: dodecanohydrazide
SMILES: O=C(NN)CCCCCCCCCCC
Compound: 2-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]pyridine
SMILES: N1N=C(N=C1C=2N=CC=CC2)C3=CC=NC=C3
Compound: (1E,4E)-1,5-bis(4-methoxyphenyl)penta-1,4-dien-3-one
SMILES: O(C1=CC=C(C=C1)/C=C/C(=O)\C=C\C2=CC=C(OC)C=C2)C
Compound: 1-(3-phenylpropanoyl)-4-piperidinecarboxylic acid
SMILES: OC(=O)C1CCN(CC1)C(=O)CCC2=CC=CC=C2
Compound: N-cyclohexyl-2-[(5,8-dimethylquinolin-4-yl)oxy]-N-phenylacetamide
SMILES: O=C(N(C1CCCCC1)C2=CC=CC=C2)COC=3C=4C(N=CC3)=C(C=CC4C)C
Compound: N-formylkynurenine
SMILES: [H]C(=O)Nc1ccccc1C(=O)CC(N)C(O)=O
Compound: (2beta,3beta,9epsilon,17epsilon,22R)-2,3,14,20,22-Pentahydroxyergost-7-en-6-one
SMILES: O[C@]12[C@@](C(CC1)[C@@](O)([C@H](O)C[C@@H](C(C)C)C)C)(CCC3[C@@]4(C(C[C@@H](O)[C@@H](O)C4)C(=O)C=C23)C)C
Compound: 4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonitrile
SMILES: N12N=C(C=C1N=NC(=C2C)C#N)C
Compound: 3,4-Dimethoxy-alpha-pyrrolidinopentiophenone
SMILES: O=C(C(N1CCCC1)CCC)C2=CC(OC)=C(OC)C=C2
Compound: N'3-(3,4,5-trimethoxybenzylidene)pyridine-3-carbohydrazide
SMILES: O(C1=C(OC)C=C(C=C1OC)C=NNC(=O)C=2C=CC=NC2)C
Compound: 5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidine
SMILES: N12N=C(C=C1N=C(C=C2C)C)C3=CC=CC=C3
Compound: N1-methyl-5-methoxy-2-({2-[(methylamino)carbonyl]phenyl}thio)benzamide
SMILES: S(C1=C(C=C(OC)C=C1)C(=O)NC)C=2C(=CC=CC2)C(=O)NC
Compound: Milbemycin A4 oxime
SMILES: O1[C@]2(O[C@]3(C[C@](OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H](CC(=CC3)C)C)(\C(=N\O)\C(=C4)C)[H])[H])(C2)[H])[H])CC[C@@H]([C@H]1CC)C
Compound: ethyl 5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxylate
SMILES: O(C(=O)C=1C2=C(N(C1C)C3=CC=CC=C3)C=CC(OC)=C2)CC
Compound: ethyl 1-(4-acetyl-2-aminophenyl)piperidine-4-carboxylate
SMILES: O(C(=O)C1CCN(CC1)C2=C(N)C=C(C=C2)C(=O)C)CC
Compound: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILES: O1C=2C=C(CCCC(O)=O)C=CC2OCC1
Compound: 4alpha-methyl-5alpha-cholest-7-en-3beta-ol
SMILES: [H][C@@]1(CC[C@@]2([H])C3=CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C
Compound: (+/-)-CP 47,497-C7-Hydroxy metabolite
SMILES: O[C@H]1C[C@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]
Compound: ethyl 4-bromo-1,5-dimethyl-1H-pyrazole-3-carboxylate
SMILES: BrC1=C(N(N=C1C(OCC)=O)C)C
Compound: Tetrahydrofuran fentanyl
SMILES: O1C(C(=O)N(C2CCN(CC2)CCC3=CC=CC=C3)C4=CC=CC=C4)CCC1
Compound: 5,5-dimethyl-3-morpholinocyclohex-2-en-1-one
SMILES: O1CCN(C=2CC(CC(=O)C2)(C)C)CC1
Compound: Dioctyldimethylammonium chloride
SMILES: [Cl-].[N+](CCCCCCCC)(CCCCCCCC)(C)C
Compound: 4-[4-(aminocarbonyl)piperidino]-4-oxobut-2-enoic acid
SMILES: O=C(N)C1CCN(CC1)C(=O)C=CC(O)=O
Compound: 2-(benzylamino)-1,3-thiazole-5-carboxylic acid
SMILES: S1C(NCC2=CC=CC=C2)=NC=C1C(O)=O
Compound: N1-(2-oxoazepan-3-yl)-N2-(3-pyridylmethyl)ethanediamide
SMILES: O=C1NCCCCC1NC(=O)C(=O)NCC=2C=CC=NC2
Compound: N1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2,2-dimethylpropanamide
SMILES: O1C(CNC(=O)C(C)(C)C)COC=2C1=CC=CC2
Compound: N,N'-di[4-(2,6-dimethylmorpholino)phenyl]thiourea
SMILES: S=C(NC1=CC=C(N2CC(OC(C2)C)C)C=C1)NC3=CC=C(N4CC(OC(C4)C)C)C=C3
Compound: 4-[2-(trifluoromethyl)phenyl]-5-undecyl-4H-1,2,4-triazole-3-thiol
SMILES: S=C1N(C(=NN1)CCCCCCCCCCC)C=2C(=CC=CC2)C(F)(F)F
Compound: 6,7-Dimethoxy-2-oxo-2H-chromen-8-yl Beta-D-glucopyranoside
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C3OC(=O)C=CC3=CC(OC)=C2OC)CO
Compound: N-(1,3-benzodioxol-5-ylmethyl)-6-morpholinonicotinamide
SMILES: O1CCN(CC1)C2=NC=C(C=C2)C(=O)NCC3=CC=4OCOC4C=C3
Compound: 2-hydroxy-3,6-diphenylcyclohexyl acetate
SMILES: O(C1C(CCC(C1O)C2=CC=CC=C2)C3=CC=CC=C3)C(=O)C
Compound: 2-(3,4-dimethoxyphenyl)quinoline
SMILES: O(C=1C=C(C2=NC=3C(C=C2)=CC=CC3)C=CC1OC)C
Compound: (4-ammoniobutyl)(3-oxopropyl)azanium
SMILES: O=CCC[NH2+]CCCC[NH3+]
Compound: 3-[(4-aminobutyl)amino]propanal
SMILES: O=CCCNCCCCN
Compound: 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate
SMILES: CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC