MonarchInit/C3PO huggingface dataset:
Compound: 7beta-hydroxypregnenolone
SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C=C2C[C@@H](O)CC[C@]12C
Compound: 7-ketopregnenolone
SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C
Compound: 7-ketodehydroepiandrosterone
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C(=O)C=C2C[C@@H](O)CC[C@]12C
Compound: 7beta-hydroxyepiandrosterone
SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@@]2([H])C[C@@H](O)CC[C@]12C
Compound: 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide
SMILES: [H]C(=O)Nc1c(ncn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(N)=O
Compound: Moxidectin
SMILES: O1[C@]2(O[C@@H]([C@H](\C(=N\OC)\C2)C)/C(=C/C(C)C)/C)C[C@]3(OC(=O)[C@]4([C@@]5(O)[C@](OCC5=CC=C[C@@H](CC(=CC[C@@]1(C3)[H])C)C)([C@H](O)C(=C4)C)[H])[H])[H]
Compound: Leucine enkephalin amide
SMILES: O=C(N[C@@H](CC(C)C)C(=O)N)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CC2=CC=CC=C2
Compound: alpha-Nicotyrine
SMILES: N1(C(C=2N=CC=CC2)=CC=C1)C
Compound: 2-(4-(4-Nitrophenyl)Butan-2-Ylamino)-1-(4-Methoxyphenyl)Ethanol Hydrochloride
SMILES: Cl.OC(CNC(CCC1=CC=C([N+]([O-])=O)C=C1)C)C2=CC=C(OC)C=C2
Compound: Narasin
SMILES: O1[C@@](CC[C@@]12O[C@@]3(O[C@@]([C@H](C[C@H]3C)C)([C@H](C(=O)[C@H]([C@@H](O)[C@@H]([C@@]4(O[C@]([C@H](C[C@@H]4C)C)([C@@H](CC)C(O)=O)[H])[H])C)C)CC)[H])C=C[C@H]2O)([C@@]5(O[C@H]([C@](O)(CC5)CC)C)[H])C
Compound: Cholesteryl laurate
SMILES: O([C@@H]1CC=2[C@@]([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@@H](CCCC(C)C)C)[H])(CC3)C)[H])(CC2)[H])[H])(CC1)C)C(=O)CCCCCCCCCCC
Compound: alpha-Nicotinamide Adenine Dinucleotide
SMILES: P(OC[C@H]1O[C@@H](N2C3=NC=NC(N)=C3N=C2)[C@H](O)[C@@H]1O)(OP(OC[C@H]4O[C@H]([N+]=5C=C(C=CC5)C(=O)N)[C@H](O)[C@@H]4O)([O-])=O)(O)=O
Compound: Naringerin
SMILES: O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)C
Compound: Methotrexate hydrate
SMILES: OC(=O)[C@@H](NC(=O)C1=CC=C(N(CC=2N=C3C(=NC2)N=C(N=C3N)N)C)C=C1)CCC(O)=O.O
Compound: 5-Amino-1-naphthalenesulfonic acid
SMILES: S(O)(=O)(=O)C=1C2=C(C(N)=CC=C2)C=CC1
Compound: N-Octanoyl-D-sphingosine
SMILES: O[C@@H]([C@@H](NC(=O)CCCCCCC[2H])CO)\C=C\CCCCCCCCCCCCC
Compound: 1-Aminoethylphosphonic Acid
SMILES: P(O)(O)(=O)C(N)C
Compound: Orbifloxacin
SMILES: FC=1C=2N(C3CC3)C=C(C(=O)C2C(F)=C(F)C1N4C[C@H](N[C@H](C4)C)C)C(O)=O
Compound: D(+)-Melezitose
SMILES: O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)([C@@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)[C@@H](O)[C@H]1CO)CO
Compound: N6-Succinyl adenosine
SMILES: O1[C@H](N2C3=NC=NC(N[C@@H](CC(O)=O)C(O)=O)=C3N=C2)[C@H](O)[C@H](O)[C@H]1CO
Compound: Maltotriitol
SMILES: O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@@H]([C@H](O)[C@@H](O)CO)[C@H](O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO
Compound: N-[2-[2-(Hydroxyamino)-2-oxoethyl]-4-methyl-1-oxopentyl]-3-methyl-L-valyl-N-(2-aminoethyl)-L-alaninamide Acetic Acid
SMILES: O=C(N[C@@H](C(C)(C)C)C(=O)N[C@@H](C)C(=O)NCCN)C(CC(C)C)CC(=O)NO
Compound: alpha-Gentiobiose
SMILES: O1[C@@H](OC[C@H]2O[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: Boc-alpha-cyano-L-alanine
SMILES: O(C(C)(C)C)C(=O)N[C@@](C)(C(O)=O)C#N
Compound: 3-aminoalanine
SMILES: NCC(N)C(O)=O
Compound: N-[(Tert-butoxy)carbonyl]-L-tryptophan
SMILES: O(C(C)(C)C)C(=O)N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(O)=O
Compound: 1-(1,2-dihexanoylphosphatidyl)inositol-5-phosphate
SMILES: P(OC1C(O)C(OP(O)(O)=O)C(O)C(O)C1O)(OCC(OC(=O)CCCCC)COC(=O)CCCCC)(O)=O
Compound: Phenethyl glucosinolate
SMILES: S(C1OC(C(O)C(O)C1O)CO)\C(=N\OS(O)(=O)=O)\CCC2=CC=CC=C2
Compound: 2,6-Di-Tert-Butyl-4-(4-Methoxy-Phenyl)-Pyranylium
SMILES: [O+]1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)C2=CC=C(OC)C=C2
Compound: 1-(1,2-dioctanoylphosphatidyl)inositol
SMILES: P(OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)(OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCC)(O)=O
Compound: O-Benzyl-L-tyrosine
SMILES: O(C1=CC=C(C[C@H](N)C(O)=O)C=C1)CC2=CC=CC=C2
Compound: [1,1'-biphenyl]-2-carboxylic acid, 4'-[[(1-oxopentyl)phenylamino]methyl]-
SMILES: O=C(N(CC1=CC=C(C=C1)C=2C(=CC=CC2)C(O)=O)C3=CC=CC=C3)CCCC
Compound: Danofloxacin
SMILES: FC1=C(N2[C@]3(C[C@](N(C3)C)(C2)[H])[H])C=C4N(C5CC5)C=C(C(=O)C4=C1)C(O)=O
Compound: [1,1'-biphenyl]-2-carboxylic acid, 4'-[[2,3-dimethyl-5-[[[(1s)-1-(4-nitrophenyl)ethyl]amino]carbonyl]-1h-indol-1-yl]methyl]-
SMILES: O=C(N[C@H](C1=CC=C([N+]([O-])=O)C=C1)C)C2=CC3=C(N(C(=C3C)C)CC4=CC=C(C=C4)C=5C(=CC=CC5)C(O)=O)C=C2
Compound: Bromocresolgreen
SMILES: BrC1=C(C(C2(OS(=O)(=O)C=3C2=CC=CC3)C=4C(=C(Br)C(O)=C(Br)C4)C)=CC(Br)=C1O)C
Compound: 1D-myo-inositol 4-phosphate
SMILES: O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O
Compound: Decanoylhomoserine
SMILES: O=C(N[C@@H](CCO)C(O)=O)CCCCCCCCC
Compound: 8-Isoprostaglandin E1
SMILES: O[C@H]1[C@@H]([C@H](CCCCCCC(O)=O)C(=O)C1)/C=C/[C@@H](O)CCCCC
Compound: 11-deoxy-11-methylene-15-ketoprostaglandin d2
SMILES: OC1C([C@H](C(C1)=C)/C=C/C(=O)CCCCC)C/C=C\CCCC(O)=O
Compound: alpha-Nicotinamide mononucleotide
SMILES: P(OC[C@H]1O[C@H]([N+]=2C=C(C=CC2)C(=O)N)[C@H](O)[C@@H]1O)(O)([O-])=O
Compound: Ethopabate
SMILES: O(C1=C(C=CC(NC(=O)C)=C1)C(OC)=O)CC
Compound: 11-ketofusidic acid
SMILES: O([C@H]\1C[C@@]2([C@@]3([C@]([C@@]4(C(CC3)[C@@H]([C@H](O)CC4)C)C)(C(=O)C[C@]2(/C1=C(\CCC=C(C)C)/C(O)=O)[H])[H])[H])C)C(=O)CC
Compound: 17-alpha-Ethinylestradiol
SMILES: O[C@]1(C2([C@]([C@]3([C@](CC2)(C4=C(CC3)C=C(O)C=C4)[H])[H])(CC1)[H])C)C#C
Compound: 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2h-chromen-4-yl]phenyl]dodecan-1-one
SMILES: O1C(CC(C2=C1C=C(O)C=C2)C3=C(O)C(C(=O)CCCCCCCCCCC)=C(O)C=C3O)C4=CC=C(O)C=C4
Compound: 1-Methylpyrene
SMILES: C1=2C=3C=4C=CC1=C(C=CC2C=CC3C=CC4)C
Compound: 1,2-dilauroyl-sn-glycero-3-phospho-sn-glycerol
SMILES: P(OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Compound: thiamine(1+)
SMILES: CC1=C(CCO)SC=[N+]1CC1=CN=C(C)N=C1N
Compound: Phenylthiouracil
SMILES: S=C1N(C2=CC=CC=C2)C(=O)C=CN1
Compound: 3-Deazauridine
SMILES: O1[C@@H](N2C(=O)C=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1CO
Compound: 13,14-Dihydro-15-keto-tetranor Prostaglandin F1beta
SMILES: O[C@H]1[C@@H]([C@H]([C@H](O)C1)CCC(O)=O)CCC(=O)CCCCC
Compound: Clopidol
SMILES: ClC1=C(NC(=C(Cl)C1=O)C)C
Compound: 13,14-dihydro-16,16-difluoro Prostaglandin F2alpha
SMILES: FC(F)([C@H](O)CC[C@@H]1[C@H]([C@@H](O)C[C@H]1O)C/C=C\CCCC(O)=O)CCCC
Compound: 1-Aminohydantoin
SMILES: O=C1NC(=O)N(N)C1
Compound: 3-Nitrobenzene sulphonate
SMILES: S([O-])(=O)(=O)C=1C=C([N+]([O-])=O)C=CC1
Compound: alpha-Valerolactam
SMILES: O=C1NC1CCC
Compound: 3-Formylbenzoic acid
SMILES: OC(=O)C=1C=C(C=CC1)C=O
Compound: quinaldic acid
SMILES: OC(=O)c1ccc2ccccc2n1
Compound: 1h-indole-1-pentanoic acid, 3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-
SMILES: O=C(C1C(C1(C)C)(C)C)C=2C=3C(N(C2)CCCCC(O)=O)=CC=CC3
Compound: 1-o-(9z-octadecenyl)-sn-glycero-2,3-cyclic-phosphate
SMILES: P1(O[C@H](COCCCCCCCC/C=C\CCCCCCCC)CO1)(O)=O
Compound: 1-octadecanoyl-sn-glycero-3-phospho-(1'-myo-inositol)
SMILES: P(OC1C(O)C(O)C(O)[C@@H](O)C1O)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC)(O)=O
Compound: 1-o-hexadecyl-2-o-ethyl-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: (1r,4s,7r,8s)-7-[(2e,4e)-hexa-2,4-dienoyl]-3-hydroxy-8-[(2s)-3-hydroxy-2,4-dimethyl-5-oxo-2,5-dihydrofuran-2-yl]-5-[(2e,4e)-1-hydroxyhexa-2,4-dien-1-ylidene]-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
SMILES: O1[C@@]([C@]2([C@@]\3(C(O)(C(=O)[C@]([C@@H]2C(=O)/C=C/C=C/C)(C(=O)/C3=C(\O)/C=C/C=C/C)C)C)[H])[H])(C(O)=C(C1=O)C)C
Compound: 2-[(2r,4as,8s,8as)-8-[2-[(4as,7r,8ar)-7-(1-carboxyethenyl)-1-hydroxy-4a-methyl-2-oxo-6,7,8,8a-tetrahydro-5h-naphthalen-1-yl]ethyl]-4a-methyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl]prop-2-enoic acid
SMILES: OC1([C@]2([C@@](CC[C@H](C2)C(C(O)=O)=C)(C=CC1=O)C)[H])CC[C@H]3[C@]4([C@@](CC[C@H](C4)C(C(O)=O)=C)(C=CC3=O)C)[H]
Compound: 2,3-dideoxyuridine
SMILES: O1[C@@H](N2C(=O)NC(=O)C=C2)CC[C@H]1CO
Compound: 2-[3-[(e)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1h-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
SMILES: OC1C(C2(C(C3C(C(=O)C2)(C(C(=CC3)C(C)(C)C(O)=O)CC(O)=O)C)(C1)C)C)C(O)(C)C(=O)/C=C/C(OC(=O)C)(C)C
Compound: 2,6-di-tert-butyl-4-methoxyphenol
SMILES: OC1=C(C(C)(C)C)C=C(OC)C=C1C(C)(C)C
Compound: 2alpha-mannobiose
SMILES: O(C1C(O)C(O)C(OC1O)CO)C2OC(C(O)C(O)C2O)CO
Compound: N-formimidoyl-L-aspartate(2-)
SMILES: [H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O
Compound: 2-chloro-2'-hydroxy-4'-methylbenzophenone
SMILES: ClC=1C(C(=O)C2=C(O)C=C(C=C2)C)=CC=CC1
Compound: 2'-chloro-2-hydroxy-5-methylbenzophenone
SMILES: ClC=1C(C(=O)C=2C=C(C=CC2O)C)=CC=CC1
Compound: 2-hydroxy-6-methylquinoline-3-carbaldehyde
SMILES: O=C1NC2=C(C=C(C=C2)C)C=C1C=O
Compound: 2-keto-3-deoxyoctonic acid
SMILES: O1C(C(O)C(O)CC1(O)C(O)=O)C(O)CO
Compound: 2-linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine
SMILES: P(OC[C@@H](OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: 2-oleoyl-1-palmitoyl-sn-glycero-3-phosphoserine
SMILES: P(OCC(OC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(OCC(N)C(O)=O)(O)=O
Compound: [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-[2-(3-hydroxy-5-oxooxolan-3-yl)propoxy]oxan-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES: O1[C@@H](OCC(C2(O)CC(OC2)=O)C)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COC(=O)/C=C/C3=CC(O)=C(O)C=C3
Compound: [(2r,3s,4s,5r,6s)-6-[3,5-dihydroxy-4-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)COC(=O)C4=CC(O)=C(O)C(O)=C4
Compound: (2s,3r,5r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2r,3r)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
SMILES: O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)CCC(O)(C)C)C)[H])(CCC3[C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)C
Compound: (2s,3s,4s,5r,6r)-6-[[(2s,3r,4r,6ar,6bs,8as,14br)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O([C@@H]1[C@](C2[C@@](C3[C@]([C@]4(C(C5[C@@](CC4)(CCC(C5)(C)C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)=CC3)C)(CC2)C)(C[C@@H]1O)C)(CO)C)[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O
Compound: apigenin
SMILES: Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Compound: 3,5,9-Trioxa-4-phosphapentacosan-1-aminium, 7-(acetyloxy)-4-hydroxy-N,N,N-trimethyl-10-oxo-, inner salt, 4-oxide
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)C)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 3alpha-galactobiose
SMILES: O1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)C=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO
Compound: 3-(cyclohexylamino)-2-hydroxy-1-propanesulfonic acid
SMILES: S(O)(=O)(=O)CC(O)CNC1CCCCC1
Compound: 3'-Hydroxy Repaglinide(Mixture of Diastereomers)
SMILES: OC1CN(CCC1)C=2C(C(NC(=O)CC3=CC(OCC)=C(C=C3)C(O)=O)CC(C)C)=CC=CC2
Compound: 3-hydroxystanozolol glucuronide
SMILES: O[C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC=5NN=C(O[C@@H]6OC([C@@H](O)C(O)C6O)C(O)=O)C5C4)[H])C)(CC2)[H])[H])(CC1)[H])C)C
Compound: 3-methoxylimaprost
SMILES: O[C@H]1[C@@H]([C@@H](CCCCC(OC)CC(O)=O)C(=O)C1)/C=C/[C@@H](O)C[C@H](CCCC)C
Compound: 3'-O-Methylinosine
SMILES: O1[C@@H](N2C=3N=CNC(=O)C3N=C2)[C@H](O)[C@H](OC)[C@H]1CO
Compound: (3r)-5-methyl-3-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
SMILES: O1[C@@H](O[C@](CC(C)C)(CC(O)=O)C(OCC2=CC=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C=C2)=O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: O-Hydroxyatorvastatin lactone
SMILES: FC1=CC=C(C=2N(CC[C@H]3OC(=O)C[C@H](O)C3)C(C(C)C)=C(C2C4=CC=CC=C4)C(=O)NC=5C(O)=CC=CC5)C=C1
Compound: 4-Hydroxyphenyl Maraviroc
SMILES: FC1(F)CCC(C(=O)N[C@@H](CCN2C3CC(N4C(=NN=C4C)C(C)C)CC2CC3)C5=CC=C(O)C=C5)CC1
Compound: 4-thiazolidinecarboxylic acid, 2-undecyl-, (4r)-
SMILES: S1C(N[C@@H](C1)C(O)=O)CCCCCCCCCCC
Compound: 5-heptenoic acid, 7-[(1r,2r,3s,5s)-2-[(1e,3s)-3-(2,3-dihydro-1h-inden-2-yl)-3-hydroxy-1-propen-1-yl]-3-fluoro-5-hydroxycyclopentyl]-, (5z)-
SMILES: F[C@@H]1[C@@H]([C@H]([C@@H](O)C1)C/C=C\CCCC(O)=O)/C=C/[C@@H](O)C2CC=3C(C2)=CC=CC3
Compound: 5-hydroxy-3,4-dihydro-2(1h)-quinolinone
SMILES: OC=1C=2CCC(=O)NC2C=CC1
Compound: 5-tert-butyl-2,4-dihydroxybenzophenone
SMILES: OC1=C(C(C)(C)C)C=C(C(O)=C1)C(=O)C2=CC=CC=C2
Compound: 7-benzyl-11,14-dimethyl-16-(2-methylpropyl)-10,13-di(propan-2-yl)-17-oxa-1,5,8,11,14-pentazabicyclo[17.3.0]docosane-2,6,9,12,15,18-hexone
SMILES: O1C(=O)C2N(CCC2)C(=O)CCNC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C1CC(C)C)C)C(C)C)C)C(C)C)CC3=CC=CC=C3
Compound: 8-hydroxyquinoline-2-carbaldehyde
SMILES: OC=1C=2N=C(C=CC2C=CC1)C=O
Compound: 9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one
SMILES: O=C(CCCCCCCCC1=CC=CC=C1)C2=C(O)C=C(O)C=C2O
Compound: Amorphigenin
SMILES: O1[C@]2([C@](C=3C(OC2)=CC(OC)=C(OC)C3)(C(=O)C4=C1C=5C[C@@H](OC5C=C4)C(CO)=C)[H])[H]
Compound: Benzeneheptanol, 3-hydroxy-4-[(1r,3s)-3-hydroxycyclohexyl]-.eta.,.eta.-dimethyl-, rel-
SMILES: O[C@@H]1C[C@@](CCC1)(C2=C(O)C=C(C(CCCCCCO)(C)C)C=C2)[H]
Compound: Benzenethiol, 4,4'-thiobis-
SMILES: S(C1=CC=C(S)C=C1)C2=CC=C(S)C=C2
Compound: Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-[4-(cyclohexyloxy)butoxy]phenyl]propoxy]-
SMILES: O(C1CCCCC1)CCCCOC2=CC=C(CCCOC3=C(C(=O)NC4CC(CCC4)C(O)=O)C=C(C=C3)C(O)=O)C=C2
Compound: Benzoic acid, 3-[[(3-carboxycyclohexyl)amino]carbonyl]-4-[3-[4-(4-phenoxybutoxy)phenyl]propoxy]-
SMILES: OC(=O)C1CC(NC(=O)C2=C(OCCCC3=CC=C(OCCCCOC4=CC=CC=C4)C=C3)C=CC(=C2)C(O)=O)CCC1
Compound: Benzylphosphonic acid
SMILES: P(O)(O)(=O)CC1=CC=CC=C1
Compound: beta-d-glucopyranosiduronic acid, 4-[3-(1-naphthalenylcarbonyl)-1h-indol-1-yl]butyl
SMILES: O1[C@@H](OCCCCN2C=3C(C(=C2)C(=O)C=4C=5C(C=CC4)=CC=CC5)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: beta-d-glucopyranosiduronic acid, 5-[3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1h-indol-1-yl]pentyl
SMILES: O=C(C1C(C1(C)C)(C)C)C=2C=3C(N(C2)CCCCCO[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)=CC=CC3
Compound: Biphenylindanone a
SMILES: O=C1C(C2CCCC2)CC=3C1=C(C(=C(OCC4=CC(=CC=C4)C5=CC=C(C=C5)C(O)=O)C3)C)C
Compound: Butachlor ESA sodium salt
SMILES: S([O-])(=O)(=O)CC(=O)N(C1=C(CC)C=CC=C1CC)COCCCC.[Na+]
Compound: Camelliaside b
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC=C(O)C=C5)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C
Compound: Carbazochrome sulfonate
SMILES: S(O)(=O)(=O)C1N(C=2C(C1)=CC(/N=N/C(=O)N)=C(O)C2)C
Compound: Colchiceine
SMILES: O(C1=C2C(CC[C@H](NC(=O)C)C=3C2=CC=C(O)C(=O)C3)=CC(OC)=C1OC)C
Compound: D-gluconate
SMILES: OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O
Compound: Cyclo[3-(2-naphthalenyl)-l-alanylglycyl-d-tyrosyl-l-arginyl-l-arginyl]
SMILES: O=C1N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CC=3C(C=C2)=CC=CC3)C(=O)NCC(=O)N[C@@H](C(=O)N[C@H]1CCCN=C(N)N)CC4=CC=C(O)C=C4
Compound: Daidzein 4'-sulfate
SMILES: S(OC1=CC=C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)C=C1)(O)(=O)=O
Compound: Decahydrogambogic acid
SMILES: O1C2(C34OC5=C(C(=O)C3CC(C2O)CC4C1(C)C)C(O)=C6C(OC(C=C6)(CCCC(C)C)C)=C5CCC(C)C)CCC(C)C(O)=O
Compound: Deoxycholic acid methyl ester
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])(CC[C@@]2([C@@H](CCC(OC)=O)C)[H])[H])C
Compound: Enalaprilat tert-butyl ester
SMILES: O(C(=O)[C@H]1N(CCC1)C(=O)[C@@H](N[C@@H](CCC2=CC=CC=C2)C(O)=O)C)C(C)(C)C
Compound: 3-[(2S,9R,10R,11S,14R,15S)-14-Hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
SMILES: O1C23[C@]([C@]4([C@](CC12)([C@@](O)(CC4)CCC(O)=O)C)[H])([C@@H](CC=5[C@@]3(CCC(=O)C5)C)C(OC)=O)[H]
Compound: Finasteride Carboxylic Acid
SMILES: O=C(NC(C)(C)C(O)=O)[C@@H]1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@](NC(=O)C=C4)(CC3)[H])C)(CC2)[H])[H])(CC1)[H])C
Compound: Fulvestrant 9-sulfone
SMILES: S(=O)(=O)(CCCCCCCCC[C@H]1[C@]2([C@]3([C@](CC[C@@]2(C4=C(C1)C=C(O)C=C4)[H])([C@@H](O)CC3)C)[H])[H])CCCC(F)(F)C(F)(F)F
Compound: Fumonisin py2
SMILES: O([C@H]([C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)C(=O)C)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: Fumonisin py4
SMILES: O([C@@H]([C@@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)C[C@H](CCCCCCCC[C@H](O)C(=O)C)C)[C@@H](CCCC)C)C(=O)C[C@@H](CC(O)=O)C(O)=O
Compound: bis(beta-glucosyluronic acid)bilirubin
SMILES: CC1=C(C=C)\C(NC1=O)=C/c1[nH]c(Cc2[nH]c(\C=C3NC(=O)C(C=C)=C\3C)c(C)c2CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c(CCC(=O)O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)c1C
Compound: Fuziline
SMILES: OC12C3C4N(CC5(C(C4(C6C1C(O)C(C6)C(OC)C2O)C(O)CC5)C3OC)COC)CC
Compound: Glutathione ethyl ester
SMILES: S(C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)CC
Compound: Hexosyl lpe 16:0
SMILES: P(OCCNC1OC(C(O)C(O)C1O)CO)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Icarin
SMILES: O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(=C(OC4OC(C(O)C(O)C4O)C)C(=O)C3C(O)=C2)C5=CC=C(OC)C=C5)CC=C(C)C)CO
Compound: L-alanyl-l-norleucine
SMILES: OC(=O)[C@@H](NC(=O)[C@@H](N)C)CCCC
Compound: Lovastatin hydroxy acid
SMILES: [Na+].O(C1C2C(C(C=CC2=CC(C1)C)C)CCC(O)CC(O)CC([O-])=O)C(=O)C(CC)C
Compound: Methanone, [1-(5-hydroxypentyl)-1h-indol-3-yl](4-hydroxyphenyl)-
SMILES: OCCCCCN1C=2C(C(=C1)C(=O)C3=CC=C(O)C=C3)=CC=CC2
Compound: Methanone, [6-hydroxy-1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-1-naphthalenyl-
SMILES: O1CCN(CCN2C3=C(C(=C2)C(=O)C=4C=5C(C=CC4)=CC=CC5)C=CC(O)=C3)CC1
Compound: Methopterine
SMILES: OC(=O)[C@@H](NC(=O)C1=CC=C(N(CC=2N=C3C(=NC2)N=C(NC3=O)N)C)C=C1)CCC(O)=O
Compound: Methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
SMILES: O1C(CC2=CC(=C(O)C=C2)CC=C(C)C)(C(C3=CC(=C(O)C(O)=C3)CC=C(C)C)=C(OC)C1=O)C(OC)=O
Compound: naphthalene-1,3,8-triol
SMILES: Oc1cc(O)c2c(O)cccc2c1
Compound: Mevalonic acid 5-pyrophosphate
SMILES: P(OCC[C@](O)(CC(O)=O)C)(OP(O)(O)=O)(O)=O
Compound: Momordin ic
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(O)=O
Compound: N-acetyl-d-galactosamine 4-sulfate
SMILES: S(O[C@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)(O)(=O)=O
Compound: NCGC00169011-01
SMILES: O1[C@]2([C@@]3(C(C([C@H](O)CC3)(C)C)CC[C@H]2C)C)CC=4C1=C5C(=CC4O)C(=O)NC5
Compound: NCGC00169093-01
SMILES: O[C@H]1CC2(C(CC1C(C(O)=O)=C)=C(CCC2)C)C
Compound: NCGC00381123-01
SMILES: O1[C@]2([C@@]3(C(C([C@H](O)CC3)(C)C)CC[C@H]2C)C)CC=4C1=C5C(=CC4O)C(=O)N(C5)CCO
Compound: N-fructosyl pyroglutamate
SMILES: O1C(O)(C(O)C(O)C1CO)CN2C(CCC2=O)C(O)=O
Compound: Norbuprenorphine glucuronide
SMILES: O1[C@@]2([C@]34[C@]5(C[C@@]([C@]2(OC)CC5)([C@](O)(C(C)(C)C)C)[H])[C@](NCC3)(CC6=C4C1=C(O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C=C6)[H])[H]
Compound: N-tris(hydroxymethyl)methyl-4-aminobutanesulfonic acid
SMILES: S(O)(=O)(=O)CCCCNC(CO)(CO)CO
Compound: Ofloxacin n-oxide
SMILES: FC1=C(N2CC[N+]([O-])(CC2)C)C=3OCC(N4C3C(=C1)C(=O)C(=C4)C(O)=O)C
Compound: 6-O-alpha-D-glucopyranosyl-D-fructofuranose
SMILES: OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Pe(16:0/7-hdohe)
SMILES: P(OCC(OC(=O)CC/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCCCC)(OCCN)(O)=O
Compound: Pechueloic acid
SMILES: O=C1C[C@]2([C@H](CC[C@H](CC2=C1C)C(C(O)=O)=C)C)[H]
Compound: Pglu-glu-pro-amide
SMILES: O=C(N1[C@@H](CCC1)C(=O)N)[C@@H](NC(=O)[C@H]2NC(=O)CC2)CCC(O)=O
Compound: Phe(benzoyl)-leu-arg
SMILES: O=C(NC(CCCN=C(N)N)C(O)=O)C(NC(=O)C(NC(=O)C1=CC=CC=C1)CC2=CC=CC=C2)CC(C)C
Compound: Phe-Met-Arg-Phe amide
SMILES: S(CCC(NC(=O)C(N)CC1=CC=CC=C1)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CC=CC=C2)C(=O)N)C
Compound: [(3R)-3-aMino-4-[(3-hexylphenyl)aMino]-4-oxobutyl]-phosphonic acid
SMILES: P(O)(O)(=O)CC[C@@H](N)C(=O)NC=1C=C(CCCCCC)C=CC1
Compound: P-[[4-[(1-oxotetradecyl)amino]phenyl]methyl]-phosphonic acid
SMILES: P(O)(O)(=O)CC1=CC=C(NC(=O)CCCCCCCCCCCCC)C=C1
Compound: Pi(16:0/9-hode)
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCCCCCCC(O)/C=C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: Pi(18:1/8,9-epete)
SMILES: P(OC1C(O)C(O)C(O)C(O)C1O)(OCC(OC(=O)CCC/C=C\CC2OC2C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCCCCCC)(O)=O
Compound: Poliumoside
SMILES: O(C1C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(OC(OCCC3=CC(O)=C(O)C=C3)C1O)COC4OC(C(O)C(O)C4O)C)C5OC(C(O)C(O)C5O)C
Compound: 2-dehydropantolactone
SMILES: CC1(C)COC(=O)C1=O
Compound: Polygalic acid
SMILES: O[C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@@](CC2)(C4=C([C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])CC3)C)[H])(C[C@@H]1O)C)[H])(C)C(O)=O
Compound: 2-[[1-[3-[4-([1,1'-biphenyl]-4-ylcarbonyl)-2-propylphenoxy]propyl]-1,2,3,4-tetrahydro-5-quinolinyl]oxy]-2-methyl-propanoic acid
SMILES: O(C=1C=2CCCN(C2C=CC1)CCCOC3=C(CCC)C=C(C=C3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5)C(C)(C)C(O)=O
Compound: Rubranoside a
SMILES: O1[C@@H](O[C@H](CCCCC2=CC(O)=C(O)C=C2)CCC3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: S4:18(p3:16/f1:2)
SMILES: O1C(OC2OC(C(OC(=O)CCCC)C(OC(=O)CCCC)C2OC(=O)CCCCC)CO)(C(O)C(OC(=O)C)C1CO)CO
Compound: Saikosaponin b2
SMILES: O([C@@H]1[C@]([C@]2([C@@]([C@@]3([C@]([C@]4(C(=C5[C@@]([C@H](O)C4)(CCC(C5)(C)C)CO)C=C3)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@H]6O)C
Compound: Senegenin
SMILES: ClC[C@H]1C[C@@]2([C@@]3([C@]([C@]([C@@H](O)[C@@H](O)C3)(C)C(O)=O)(CC[C@]2(C4=C1[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O)=O)[H])C)[H])C)[H]
Compound: Specnuezhenide
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]/2OC=C([C@H](\C2=C/C)CC(OC[C@H]3O[C@@H](OCCC4=CC=C(O)C=C4)[C@H](O)[C@@H](O)[C@@H]3O)=O)C(OC)=O)CO
Compound: Sulfosuccinimidyl oleate
SMILES: S(O)(=O)(=O)C1CC(=O)N(OC(=O)CCCCCCC/C=C\CCCCCCCC)C1=O
Compound: Tetrahydrogambogic acid
SMILES: O1C2(C34OC5=C(C(=O)C3CC(C2O)CC4C1(C)C)C(O)=C6C(OC(C=C6)(CCC=C(C)C)C)=C5CC=C(C)C)C/C=C(/C)\C(O)=O
Compound: Tubeimoside a
SMILES: O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@]5(C([C@]6([C@@](CC5)(CCC(C6)(C)C)C(O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]8O[C@H]([C@H](O)[C@@H](O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)C)=O)[H])=CC4)C)(CC3)C)[H])(C[C@@H]2O)C)[H])(COC(=O)CC(O)(CC(O[C@]%10([C@](O[C@]%11([C@]1(O[C@@H]([C@@H](O)[C@@H]%11O)CO)[H])[H])(OC[C@H](O)[C@@H]%10O)[H])[H])=O)C)C)[H]
Compound: 11-nor-Delta(9)-tetrahydrocannabinol-9-carboxylic acid
SMILES: O1C([C@@]2([C@@](C=3C1=CC(=CC3O)CCCCC)(C=C(CC2)C(O)=O)[H])[H])(C)C
Compound: P-Hydroxyatorvastatin lactone
SMILES: FC1=CC=C(C=2N(CC[C@H]3OC(=O)C[C@H](O)C3)C(C(C)C)=C(C2C4=CC=CC=C4)C(=O)NC5=CC=C(O)C=C5)C=C1
Compound: 1,2-diamino-2-methylpropane
SMILES: NC(CN)(C)C
Compound: 15-ketobimatoprost
SMILES: O[C@@H]1[C@@H]([C@H]([C@H](O)C1)/C=C/C(=O)CCC2=CC=CC=C2)C/C=C\CCCC(=O)NCC
Compound: 11-deoxy-16,16-dimethylprostaglandin e2
SMILES: OC(C(CCCC)(C)C)\C=C\[C@@H]1C(C(=O)CC1)C/C=C\CCCC(O)=O
Compound: 1,1-dimethyl-4-phenylpiperazinium
SMILES: N1C(C(NCC1C2=CC=CC=C2)C)C
Compound: 12-deoxywithastramonolide
SMILES: O1[C@H]2[C@]3([C@]4([C@@]([C@](CC4)([C@@H]([C@@]5(OC(=O)C(=C(C5)C)CO)[H])C)[H])(CC[C@@]3([C@@]6([C@@](O)([C@@H]12)CC=CC6=O)C)[H])C)[H])[H]
Compound: 1,2-dilauroyl-sn-glycerol
SMILES: O(C(=O)CCCCCCCCCCC)[C@H](COC(=O)CCCCCCCCCCC)CO
Compound: 1,2-dilinoleoylglycerol
SMILES: O(C(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO)C(=O)CCCCCCC/C=C\C/C=C\CCCCC
Compound: 2-phenylethylamine
SMILES: NCCc1ccccc1
Compound: 14,15-epoxyeicosa-5(z)-enoic acid
SMILES: O1C(C1CCCCC)CCCCCCC/C=C\CCCC(O)=O
Compound: 15-deoxy-goyazensolide
SMILES: S(C1[C@@H](\C(\C(=O)C1)=C/C=C/CCCCC)C/C=C\CCCC(O)=O)C[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O
Compound: 1,5-diazabicyclo[4.3.0]-non-5-ene
SMILES: N12CCCC1=NCCC2
Compound: 17alpha-nandrolone
SMILES: O[C@H]1[C@@]2([C@]([C@]3([C@](CC2)([C@@]4(C(CC3)=CC(=O)CC4)[H])[H])[H])(CC1)[H])C
Compound: 1,7-bis(4-hydroxyphenyl)-5-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one
SMILES: O1[C@@H](OC(CCC2=CC=C(O)C=C2)CC(=O)CCC3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Compound: 1-behenoyl-2-hydroxy-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 1-(benzo[d][1,3]dioxol-4-yl)-2-(methylamino)pentan-1-one
SMILES: O1C2=C(C(=O)C(NC)CCC)C=CC=C2OC1
Compound: 1-hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)C=CC=CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 1-naphthalenyl ester
SMILES: FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5C(C=CC4)=CC=CC5)=O)=CC=CC3)C=C1
Compound: 1h-indole-3-carboxylic acid, 1-[(4-fluorophenyl)methyl]-, 8-quinolinyl ester
SMILES: FC1=CC=C(CN2C=3C(C(=C2)C(OC=4C=5N=CC=CC5C=CC4)=O)=CC=CC3)C=C1
Compound: 1-octadecyl lysophosphatidic acid
SMILES: O[C@@H]1C/C(=C\C=C\2/[C@]3([C@@]([C@](CC3)([C@H](C)C=C[C@@H](C(C)C)C)[H])(CCC2)C)[H])/C([C@@H](O)C1)=C
Compound: 1-o-hexadecyl-2-deoxy-2-thio-s-acetyl-sn-glyceryl-3-phosphorylcholine
SMILES: S([C@H](COCCCCCCCCCCCCCCCC)COP(OCC[N+](C)(C)C)([O-])=O)C(=O)C
Compound: 1-o-hexadecyl-2-o-butanoyl-sn-glyceryl-3-phosphocholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCC)COCCCCCCCCCCCCCCCC)([O-])=O
Compound: 1-palmitoyl-2-azelaoylphosphatidylcholine
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)(O)=O
Compound: 1-palmitoyl-2-glutaryl phosphatidylcholine
SMILES: P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCC(O)=O)COC(=O)CCCCCCCCCCCCCCC)([O-])=O
Compound: 2(1h)-pyrimidinone, 5-[3-[(1s,2s,4r)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl]tetrahydro-
SMILES: O([C@@H]1[C@@]2(C[C@](C1)(CC2)[H])[H])C=3C=C(C4CNC(=O)NC4)C=CC3OC
Compound: 2-(2',3',4'-trihydroxybutyl)quinoxaline
SMILES: OC(C(O)CO)CC1=NC=2C(N=C1)=CC=CC2
Compound: 2-[4-[(3r,3ar,6s,6ar)-3-(3,4-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: O1[C@@H]([C@@]2([C@@]([C@@H](OC2)C3=CC(OC)=C(OC)C=C3)(C1)[H])[H])C4=CC(OC)=C(OC5OC(C(O)C(O)C5O)CO)C=C4
Compound: 2,6-di-tert-butylpyridine
SMILES: N1=C(C(C)(C)C)C=CC=C1C(C)(C)C
Compound: (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid
SMILES: O=C1NC(=O)CC(CCCC(=O)/C(=C/C(=C/C(C(O)C(OC)/C=C/CC/C=C/C(O)=O)C)/C)/C)C1
Compound: codeinone
SMILES: [H][C@]12C=CC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45
Compound: 2-hexadecanoylthio-1-ethylphosphorylcholine
SMILES: S(C(=O)CCCCCCCCCCCCCCC)CCOP(OCC[N+](C)(C)C)([O-])=O
Compound: 2'-hydroxy-2,5,6'-trimethoxychalcone
SMILES: O(C1=C(C=C(OC)C=C1)/C=C/C(=O)C=2C(OC)=CC=CC2O)C
Compound: 2-imino-4-methylpiperidine
SMILES: N=1CCC(CC1N)C
Compound: 2-methylamino-1-phenylbutane
SMILES: N(C(CC1=CC=CC=C1)CC)C
Compound: 2-phenylpiperidine-2-acetamide
SMILES: O=C(N)C(C1NCCCC1)C2=CC=CC=C2
Compound: (2r,3r,4r,6ar,6bs,8as,11r,12r,12as,14br)-2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES: O[C@]1([C@]2(C=3[C@]([C@]4(C([C@@]5(C(CC4)[C@@]([C@@H](O)[C@H](O)C5)(C)C(O)=O)C)CC3)C)(CC[C@]2(CC[C@H]1C)C(O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)=O)C)[H])C
Compound: [(2r,3r,4s,5s,6r)-3-acetyloxy-2-(acetyloxymethyl)-5-hexanoyloxy-6-[(2s,3r)-2,3,4-trihydroxybutoxy]oxan-4-yl] tetradecanoate
SMILES: O1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)CCCCCCCCCCCCC)[C@H](OC(=O)CCCCC)[C@@H]1OC[C@H](O)[C@H](O)CO)COC(=O)C
Compound: (2r,3s,4s,5r,6r)-5-[(2s,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxane-3,4-diol
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OCCC2=CC=CC=C2)CO)[C@@H]3OC[C@@](O)([C@H]3O)CO
Compound: [(2r,3s,4s,5r,6r)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(CCC2=CC=C(O)C=C2)CC(=O)CCC3=CC=C(O)C=C3)COC(=O)/C=C/C4=CC(OC)=C(OC)C=C4
Compound: [(2s,3r,4s,5r,6r)-6-[[(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2e,6e,10e)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]-5-[(2s,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)CO[C@@H]2O[C@H]([C@H](OC(=O)C)[C@@H](O)[C@H]2O)C)[C@@H]3O[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)[C@H]3OC(=O)C)C
Compound: 2-hydroxy-1,4-benzoquinone
SMILES: OC1=CC(=O)C=CC1=O
Compound: (2s,3r,5r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2r,3r,5r)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one
SMILES: O[C@]12[C@@]([C@](CC1)([C@@](O)([C@H](O)C[C@H](C(O)(C)C)C)C)[H])(CCC3[C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)C
Compound: 3-[(3s,5r,10s,13r,14s,17s)-14-hydroxy-3-[(2r,3s,4s,5s,6s)-3-hydroxy-4-methoxy-6-methyl-5-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2h-furan-5-one
SMILES: O[C@@]12C3C([C@@]4([C@](CC3)(C[C@@H](O[C@@H]5O[C@H]([C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)[C@@H](OC)[C@@H]5O)C)CC4)[H])C)CC[C@@]1([C@@H](CC2)C=8COC(=O)C8)C
Compound: 3,5-di-tert-butyl-2-hydroxybenzaldehyde
SMILES: OC=1C(C(C)(C)C)=CC(C(C)(C)C)=CC1C=O
Compound: 3'-alpha-sialyl-n-acetyllactosamine
SMILES: O1[C@](O[C@H]2[C@@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)[C@@H]2O)CO)(C[C@H](O)[C@@H](NC(=O)C)[C@@]1([C@H](O)[C@H](O)CO)[H])C(O)=O
Compound: 3-(n-maleimidopropionyl)biocytin
SMILES: S1[C@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCCC(=O)NCCCC[C@H](NC(=O)CCN3C(=O)C=CC3=O)C(O)=O
Compound: 3-oxazolidinecarboxylic acid, 2,2-dimethyl-4-(1-oxo-2-hexadecyn-1-yl)-, 1,1-dimethylethyl ester, (4s)-
SMILES: O1C(N([C@@H](C1)C(=O)C#CCCCCCCCCCCCCC)C(OC(C)(C)C)=O)(C)C
Compound: [(3s,4r,5s)-5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-hydroxyphenoxy)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxybenzoate
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC=C(O)C=C2)CO)[C@@H]3OC[C@@](O)([C@H]3O)COC(=O)C4=CC=C(O)C=C4
Compound: 4-[[4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2h-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1h-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES: OC1(C2N(C=3C1=CC=CC3)C(=O)C(N2)CC(C)C)CC4N5C(=NC=6C(C5=O)=CC=CC6)C(NC4=O)C
Compound: 4,6-dihydroxypyrimidine
SMILES: OC=1N=CNC(=O)C1
Compound: 4-nitrobenzylamine
SMILES: O=C(CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4(C(CC3)=CCCC4)C)(CC2)[H])[H])(CC1)[H])C)[H])C)C(C)C
Compound: phenylacetate
SMILES: [O-]C(=O)Cc1ccccc1
Compound: 4-ohe2-1-n7gua
SMILES: O[C@@H]1[C@@]2([C@]([C@]3([C@](CC2)(C4=C(CC3)C(O)=C(O)C=C4N5C6=C(N=C5)N=C(NC6=O)N)[H])[H])(CC1)[H])C
Compound: 5-[[17-(5,6-dihydroxy-6-methylheptan-2-yl)-3,12-dihydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES: OC1C2(C(C3=C(C4(C(C(C(O)C(OC(=O)CC(O)(CC(O)=O)C)C4)(C)C)CC3)C)C1)(CCC2C(CCC(O)C(O)(C)C)C)C)C
Compound: 5,2'-O-dimethylcytidine
SMILES: O1[C@@H](N2C=C(C(=NC2=O)N)C)[C@H](OC)[C@H](O)[C@H]1CO
Compound: 6-aminouracil
SMILES: O=C1NC(N)=CC(=O)N1
Compound: 7-hydroxyfluphenazine
SMILES: S1C2=C(N(CCCN3CCN(CC3)CCO)C4=C1C=C(O)C=C4)C=C(C=C2)C(F)(F)F
Compound: 8-allyloxypsoralen
SMILES: O1C2=C(C=C3C(OC(=O)C=C3)=C2OCC=C)C=C1
Compound: 8-fluoro-2-(trifluoromethyl)quinolin-4-ol
SMILES: FC=1C=2NC(=CC(=O)C2C=CC1)C(F)(F)F
Compound: Aceroside viii
SMILES: O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O[C@H](CCCCC2=CC=C(O)C=C2)CCC3=CC=C(O)C=C3)CO[C@@H]4OC[C@@](O)([C@H]4O)CO
Compound: Adenylyl(3'-5')cytidine
SMILES: P(O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N)(OC[C@H]3O[C@H](N4C5=NC=NC(N)=C5N=C4)[C@H](O)[C@@H]3O)(O)=O
Compound: Aerucyclamide a
SMILES: S1C2=N[C@@](C(=O)N[C@@]([C@H](CC)C)(C=3O[C@@H]([C@](N3)(C(=O)NCC=4SC=C(N4)C(=O)N[C@@]2([C@H](CC)C)[H])[H])C)[H])(C1)[H]
Compound: 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid
SMILES: C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Compound: Alisol b acetate
SMILES: O[C@@H]1[C@@]2([C@@]([C@@]3(C(C1)=C(CC3)[C@@H](C[C@H](OC(=O)C)[C@]4(OC4(C)C)[H])C)C)(CC[C@@]5([C@@]2(CCC(=O)C5(C)C)C)[H])C)[H]
Compound: Alitame
SMILES: S1C(C(NC(=O)[C@H](NC(=O)[C@@H](N)CC(O)=O)C)C1(C)C)(C)C
Compound: Angeloylgomisin h
SMILES: O[C@@]1([C@H](CC=2C(C=3C(C1)=CC(OC)=C(OC)C3OC)=C(OC(=O)/C(/C)=C\C)C(OC)=C(OC)C2)C)C
Compound: Argininosuccinic acid
SMILES: OC(=O)[C@@H](N)CCC/N=C(/N[C@@H](CC(O)=O)C(O)=O)\N
Compound: Bacoside a
SMILES: O(C1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@](CC3)([C@](C(=O)C4)([C@@](O)(CCC=C(C)C)C)[H])[H])C)(CC2)C)[H])(CC1)CO)[H])(C)C)[C@@H]5O[C@@H]([C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)CO
Compound: Bacoside a3
SMILES: O1[C@]23O[C@H](C[C@](O)([C@@]3([C@@]4([C@]([C@]5([C@@]([C@@]6([C@@](CC5)(C([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)[C@H]7O[C@@H]9O[C@H]([C@H](O)[C@H]9O)CO)CO)CC6)(C)C)[H])C)(CC4)[H])C)(C2)C1)[H])[H])C)C=C(C)C
Compound: Benzeneethanamine, 2,5-dimethoxy-4-(trifluoromethyl)-
SMILES: FC(F)(F)C1=C(OC)C=C(CCN)C(OC)=C1
Compound: Benzoic acid, 4-[[4-(1h-indol-4-yl)-1-piperazinyl]methyl]-, 1,1-dimethylethyl ester
SMILES: O(C(C)(C)C)C(=O)C1=CC=C(CN2CCN(CC2)C=3C4=C(NC=C4)C=CC3)C=C1
Compound: beta-d-glucopyranosiduronic acid, 5-[3-(1-naphthalenylcarbonyl)-1h-indol-1-yl]pentyl
SMILES: O1[C@@H](OCCCCCN2C=3C(C(=C2)C(=O)C=4C=5C(C=CC4)=CC=CC5)=CC=CC3)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O
Compound: Betamethasone 9,11-epoxide 21-propionate
SMILES: O1[C@]23[C@]([C@]4([C@](C[C@]12[H])([C@](O)([C@H](C4)C)C(=O)COC(=O)CC)C)[H])(CCC=5[C@]3(C)C=CC(=O)C5)[H]
Compound: L-arabinitol
SMILES: OC[C@H](O)C(O)[C@@H](O)CO
Compound: Betulinic acid methyl ester
SMILES: O[C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(CC[C@H]5C(C)=C)C(OC)=O)[H])(CC3)[H])C)(CC2)C)[H])(CC1)C)[H])(C)C
Compound: Biotin-xx hydrazide
SMILES: S1[C@H]([C@]2(NC(=O)N[C@]2(C1)[H])[H])CCCCC(=O)NCCCCCC(=O)NCCCCCC(=O)NN
Compound: Buprenorphine glucuronide
SMILES: O1[C@@]2([C@]34[C@]5(C[C@@]([C@]2(OC)CC5)([C@@](O)(C(C)(C)C)C)[H])[C@](N(CC3)CC6CC6)(CC7=C4C1=C(O[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)C(O)=O)C=C7)[H])[H]
Compound: C17-sphinganine
SMILES: OC(CCCCCCCCCCCCCC)C(N)CO
Compound: Cevadine
SMILES: O1[C@@]23[C@@]4([C@@]([C@@]1(O)[C@@H](OC(=O)/C(/C)=C\C)CC4)(CC[C@]2([C@@]5(O)[C@@](O)(C3)[C@]6([C@](O)([C@@H](O)C5)[C@](O)([C@]7(N(C6)C[C@H](CC7)C)[H])C)[H])[H])[H])C
Compound: Cimicifugoside h 2
SMILES: O[C@@H]1[C@]23[C@]4(C2)[C@](C([C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC4)(C)C)(CC=C3[C@]6([C@](C1)([C@](C(=O)C6)([C@@H](CC(=O)[C@H](O)C(O)(C)C)C)[H])C)C)[H]
Compound: Dasatinib n-oxide
SMILES: ClC=1C(NC(=O)C=2SC(NC=3N=C(N=C(N4CC[N+]([O-])(CC4)CCO)C3)C)=NC2)=C(C=CC1)C
Compound: [d-asp3,e-dhb7]-microcystin-rr
SMILES: O(C(C(\C=C(\C=C\C1NC(=O)C(NC(=O)CC(NC(=O)C(NC(=O)C(NC(=O)\C(\NC(=O)CCC(NC(=O)C1C)C(O)=O)=C/C)C)CCCN=C(N)N)C(O)=O)CCCN=C(N)N)/C)C)CC2=CC=CC=C2)C
Compound: Daurisoline
SMILES: O(C=1C=C2[C@H](N(CCC2=CC1OC)C)CC3=CC=C(OC=4C=C(C[C@H]5N(CCC=6C5=CC(O)=C(OC)C6)C)C=CC4O)C=C3)C
Compound: Destruxin a
SMILES: O=C1N[C@@]([C@H](CC)C)(C(=O)N([C@@H](C(C)C)C(=O)N([C@H](C(=O)NCCC(O[C@@H](C(=O)N2[C@]1(CCC2)[H])CC=C)=O)C)C)C)[H]
Compound: 3-methylcatechol
SMILES: Cc1cccc(O)c1O
Compound: Dg-c8-aac
SMILES: O1C(N2C=3N=C(NC(=O)C3N=C2NC4=NC=5NC=6C(C5C=C4)=CC=CC6)N)CC(O)C1CO
Compound: Di(2-nonyl) phthalate
SMILES: O(C(CCCCCCC)C)C(=O)C=1C(C(OC(CCCCCCC)C)=O)=CC=CC1
Compound: Dl-norleucinamide
SMILES: O=C(N)C(N)CCCC
Compound: Dl-norleucine methyl ester
SMILES: O(C(=O)C(N)CCCC)C
Compound: Dl-threonine methyl ester
SMILES: OC(C(N)C(OC)=O)C
Compound: Docosahexaenoylglycine
SMILES: O=C(NCC(O)=O)C=CC=CC=CC=CC=CC=CCCCCCCCCC
Compound: Echinocystic acid 3-glucoside
SMILES: O([C@@H]1C([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@]([C@H](O)C4)(CCC(C5)(C)C)C(O)=O)[H])=CC3)C)(CC2)C)[H])(CC1)C)[H])(C)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO
Compound: Ergovaline
SMILES: O1[C@]2(O)N([C@H](C(=O)N3[C@]2(CCC3)[H])C(C)C)C(=O)[C@@]1(NC(=O)[C@H]4CN([C@]5(C(=C4)C6=C7C(C5)=CNC7=CC=C6)[H])C)C
Compound: Erythromycin a enol ether
SMILES: O1[C@]2([C@H](O[C@@H]3O[C@@H](C[C@H](N(C)C)[C@H]3O)C)[C@H]([C@H](O[C@@H]4O[C@H]([C@H](O)[C@](OC)(C4)C)C)[C@H](C(O[C@@H]([C@@](O)([C@H](O)[C@H](C1=C(C2)C)C)C)CC)=O)C)C)C
Compound: Fumiquinazoline h
SMILES: O1[C@]2(C3N(C=4C2=CC=CC4)C(=O)[C@@H](N3)CC(C)C)C[C@]5(N6C(=NC=7C(C6=O)=CC=CC7)[C@@]1(NC5=O)C)[H]
Compound: pyridoxal 5'-phosphate
SMILES: [H]C(=O)c1c(COP(O)(O)=O)cnc(C)c1O
Compound: Furostane base -2h + 1o, o-hex, o-pen-dhex
SMILES: O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5OC6OCC(O)C(O)C6OC7OC(C(O)C(O)C7O)C)C)C2)C)C(C1(O)CCC(COC8OC(C(O)C(O)C8O)CO)C)C
Compound: Garcinolic acid
SMILES: O1C(C2C3(OC4=C(C(=O)C3=CCC2)C(O)=C5C(OC(C=C5)(CCC=C(C)C)C)=C4CC=C(C)C)[C@]1(C/C=C(\C)/C(O)=O)C(O)=O)(C)C
Compound: Gly-pro-arg-pro-amide
SMILES: O=C(N1C(CCC1)C(=O)N)C(NC(=O)C2N(CCC2)C(=O)CN)CCCN=C(N)N
Compound: Heliotrine n-oxide
SMILES: [O-][N+]12[C@@]([C@@H](O)CC1)(C(=CC2)COC(=O)[C@](O)(C(C)C)[C@H](OC)C)[H]
Compound: His-Met(o)
SMILES: S(=O)(CCC(NC(=O)C(N)CC=1NC=NC1)C(O)=O)C
Compound: Hydroxyebastine
SMILES: O(C1CCN(CC1)CCCC(=O)C2=CC=C(C(CO)(C)C)C=C2)C(C3=CC=CC=C3)C4=CC=CC=C4
Compound: Indomethacin heptyl ester
SMILES: ClC1=CC=C(C(=O)N2C(=C(C3=C2C=CC(OC)=C3)CC(OCCCCCCC)=O)C)C=C1
Compound: Isoflavone base + 1o, 1meo, o-hex+c7h12no
SMILES: O1C(C(O)C(O)C(O)C1OC2=CC=3OC=C(C(=O)C3C=C2)C4=CC=C(OC)C=C4)COC(=O)CC5CCNCC5
Compound: Isohernandezine
SMILES: O1C=2C=3C(N(CCC3C(OC)=C(OC)C2OC)C)CC4=CC(OC5=CC=C(CC6N(CCC=7C6=CC1=C(OC)C7)C)C=C5)=C(OC)C=C4
Compound: Isopropyl dodec-11-enylfluorophosphonate
SMILES: P(F)(OC(C)C)(=O)CCCCCCCCCCC=C
Compound: AICA ribonucleotide
SMILES: NC(=O)c1ncn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1N
Compound: Isoxazole, 3-[4-(methylsulfonyl)phenyl]-4-phenyl-5-(trifluoromethyl)-
SMILES: S(=O)(=O)(C1=CC=C(C2=NOC(=C2C3=CC=CC=C3)C(F)(F)F)C=C1)C
Compound: Khivorin
SMILES: O1[C@@]23[C@]4([C@@]([C@@]5([C@@](C[C@H]4OC(=O)C)(C([C@H](OC(=O)C)C[C@@H]5OC(=O)C)(C)C)[H])C)(CC[C@]2([C@@H](OC(=O)[C@@]13[H])C=6C=COC6)C)[H])C
Compound: L-arginine, methyl ester
SMILES: O(C(=O)[C@@H](N)CCCN=C(N)N)C
Compound: Larixyl acetate
SMILES: O(C1C2[C@](C(C(C1)=C)CCC(OC(=O)C)(C)C=C)(CCCC2(C)C)C)C(=O)C
Compound: Leukotriene d4 methyl ester
SMILES: S(C([C@@H](O)CCCC(OC)=O)\C=C/C=C\C=C/C/C=C\CCCCC)CC(N)C(=O)NCC(O)=O
Compound: L-glutamic acid, dimethyl ester
SMILES: O(C(=O)[C@@H](N)CCC(OC)=O)C
Compound: Licoricesaponin g2
SMILES: O([C@@H]1[C@@]([C@]2([C@@]([C@@]3([C@]([C@]4(C([C@]5([C@@](CC4)(CC[C@](C5)(C)C(O)=O)C)[H])=CC3=O)C)(CC2)C)[H])(CC1)C)[H])(CO)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(O)=O)C(O)=O
Compound: L-leucyl-l-leucine methyl ester
SMILES: O=C(N[C@@H](CC(C)C)C(OC)=O)[C@@H](N)CC(C)C
Compound: Lyalosidic acid
SMILES: O([C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)[C@@H]2OC=C([C@H]([C@H]2C=C)CC3=NC=CC4=C3NC=5C4=CC=CC5)C(O)=O
Compound: Malioxamycin
SMILES: O(NC(=O)[C@@H](N)C(C)C)[C@H](CC(O)=O)C(O)=O
Compound: Methanone, [1-(3-chloropentyl)-1h-indol-3-yl]-1-naphthalenyl-
SMILES: ClC(CCN1C=2C(C(=C1)C(=O)C=3C=4C(C=CC3)=CC=CC4)=CC=CC2)CC
Compound: Methanone, (4-methoxy-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-
SMILES: O1CCN(CCN2C=3C(C(=C2)C(=O)C=4C=5C(C(OC)=CC4)=CC=CC5)=CC=CC3)CC1
Compound: Methanone, (4-methyl-1-naphthalenyl)[1-[2-(4-morpholinyl)ethyl]-1h-indol-3-yl]-
SMILES: O1CCN(CCN2C=3C(C(=C2)C(=O)C=4C=5C(C(=CC4)C)=CC=CC5)=CC=CC3)CC1
Compound: Methyltyrosinate
SMILES: [O-]C(=O)[C@@H](NC)CC1=CC=C(O)C=C1
Compound: N-3,4-tridhydroxybenzamide
SMILES: OC=1C=C(C=CC1O)C(=O)NO
Compound: N-(3-hydroxy-2-methylbenzoyl)-l-valyl-n-[(1s,2e)-4-ethoxy-1-(2-methylpropyl)-4-oxo-2-butenyl]-l-serinamide
SMILES: O=C(N[C@H](C(=O)N[C@@H](CC(C)C)/C=C/C(OCC)=O)CO)[C@@H](NC(=O)C1=C(C(O)=CC=C1)C)C(C)C
Compound: (-)-n6-(2-phenylisopropyl)adenosine
SMILES: O1[C@@H](N2C3=NC=NC(N[C@@H](CC4=CC=CC=C4)C)=C3N=C2)[C@H](O)[C@H](O)[C@H]1CO
Compound: N-arachidonoyl-3-hydroxy-gamma-aminobutyric acid
SMILES: OC(CNC(=O)CCCC=CCC=CCC=CCC=CCCCCC)CC(O)=O
Compound: Naringin dihydrochalcone
SMILES: O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO)[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C
Compound: N-formylamphetamine
SMILES: O([C@@H]1[C@]2([C@@]3(N(CC[C@@]34[C@@](NC=5C4=CC(=C(OC)C5)[C@]6(C[C@]7(C[C@](O)(CN(C7)CCC8=C6NC=9C8=CC=CC9)CC)[H])C(OC)=O)([C@@]1(OC(=O)C)O)[H])CC=C2)[H])CC)C(=O)C
Compound: cobamamide
SMILES: [H][C@]12[C@H](CC(N)=O)[C@@]3(C)CCC(=O)NC[C@@H](C)OP([O-])(=O)O[C@@H]4[C@@H](CO)O[C@@H]([C@@H]4O)n4c[n+](c5cc(C)c(C)cc45)[Co-3]456(C[C@H]7O[C@H]([C@H](O)[C@@H]7O)n7cnc8c(N)ncnc78)N1C3=C(C)C1=[N+]4C(=CC3=[N+]5C(=C(C)C4=[N+]6[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O
Compound: N,n'-diallyl-2,3-dihydroxysuccinamide
SMILES: OC(C(O)C(=O)NCC=C)C(=O)NCC=C
Compound: N,n-diethyltryptamine
SMILES: N(CCC=1C=2C(NC1)=CC=CC2)(CC)CC
Compound: N-palmitoyl-d-sphingosine
SMILES: OC(C(NC(=O)CCCCCCCCCCCCCCC)CO)\C=C\CCCCCCCCCCCCC
Compound: Octanoic acid, 2-[[4-chloro-6-[(2,3-dimethylphenyl)amino]-2-pyrimidinyl]thio]-
SMILES: ClC1=NC(SC(CCCCCC)C(O)=O)=NC(NC=2C(=C(C=CC2)C)C)=C1
Compound: Oscillamide y
SMILES: O=C1N[C@@H](CCC2=CC=C(O)C=C2)C(=O)N([C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCCCC[C@@H](NC(=O)N[C@@H](CC4=CC=C(O)C=C4)C(O)=O)C(=O)N[C@]1([C@@H](CC)C)[H])C)C
Compound: O-t-butyl-l-threonine methyl ester
SMILES: O(C(C)(C)C)[C@@H]([C@H](N)C(OC)=O)C
Compound: Peimisine
SMILES: O1[C@@]2(C(=C3[C@]([C@]4([C@@]([C@@]5([C@@](C(=O)C4)(C[C@@H](O)CC5)[H])C)(C3)[H])[H])(CC2)[H])C)[C@@H]([C@@]6(NC[C@H](C[C@@]16[H])C)[H])C
Compound: Philanthotoxin 74
SMILES: Cl.Cl.O=C(NCCCCCCCNCCCCN)[C@@H](NC(=O)CCC)CC1=CC=C(O)C=C1
Compound: Phthalazinone pyrazole
SMILES: O=C1N(N=C(NC2NNC(C2)C)C=3C1=CC=CC3)C4=CC=CC=C4
Compound: Phytolaccasaponin G
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(CCC(C5)(C)C(OC)=O)C(O)=O)=CC3)C)(CC2)C)(CC1O)C)(CO)C)C6OCC(O)C(O)C6O
Compound: (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
SMILES: CC(=O)[C@](C)(O)C(O)=O
Compound: Promethazine sulfoxide
SMILES: S1(=O)C=2C(N(CC(N(C)C)C)C=3C1=CC=CC3)=CC=CC2
Compound: Pseudojervine
SMILES: O1[C@@]2([C@@H]([C@@]3(NC[C@H](C[C@@]13[H])C)[H])C)CC[C@]4([C@]5([C@@]([C@@]6(C(=CC5)C[C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CC6)C)(C(=O)C4=C2C)[H])[H])[H]
Compound: Puberanidine
SMILES: O[C@]12[C@@]3(C45C6N(C[C@@](OC(=O)C=7C(N)=CC=CC7)([C@]4(CC6[C@@]1(O)C[C@H](OC)[C@@](C3)([C@@H]2OC)[H])[H])CCC5OC)CC)[H]
Compound: Pyroglu-Arg-Arg
SMILES: O=C(NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(O)=O)C1NC(=O)CC1
Compound: Pyroglu-Arg-Lys
SMILES: O=C(NC(CCCN=C(N)N)C(=O)NC(CCCCN)C(O)=O)C1NC(=O)CC1
Compound: Pyroglu-Asn-Lys
SMILES: O=C(NC(C(=O)NC(CCCCN)C(O)=O)CC(=O)N)C1NC(=O)CC1
Compound: Pyroglu-Asp
SMILES: O=C(NC(CC(O)=O)C(O)=O)C1NC(=O)CC1
Compound: Pyroglu-Lys-Arg
SMILES: O=C(NC(CCCCN)C(=O)NC(CCCN=C(N)N)C(O)=O)C1NC(=O)CC1
Compound: Pyroglu-phe-lys
SMILES: O=C(NC(CC1=CC=CC=C1)C(=O)NC(CCCCN)C(O)=O)C2NC(=O)CC2
Compound: Pyroglu-trp-lys
SMILES: O=C(NC(CC=1C=2C(NC1)=CC=CC2)C(=O)NC(CCCCN)C(O)=O)C3NC(=O)CC3
Compound: N-formylanthranilate
SMILES: [O-]C(=O)c1ccccc1NC=O
Compound: Pyroglu-tyr-arg
SMILES: O=C(NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCN=C(N)N)C(O)=O)C2NC(=O)CC2
Compound: Qingyangshengenin
SMILES: O[C@]12[C@]([C@H](OC(=O)C3=CC=C(O)C=C3)C[C@]4([C@@]1(O)CC=C5[C@@]4(CC[C@H](O)C5)C)[H])([C@@](O)(CC2)C(=O)C)C
Compound: S-(2-aminoethyl)isothiourea
SMILES: O[C@]12C3N(C[C@@]4(OC(=O)C=5C(NC(=O)C)=CC=CC5)[C@]([C@]3([C@]6([C@@]7(O)[C@]1(O)C[C@H](OC)[C@@](C6)([C@@H]7OC)[H])[H])[C@@H](OC)CC4)(C2)[H])CC
Compound: Ser-Leu-Ile-Gly-Lys-Val-Amide
SMILES: O=C(N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N)[C@@H](NC(=O)[C@@H](N)CO)CC(C)C
Compound: Sipeimine
SMILES: O[C@]1([C@]2([C@]([C@]3([C@]([C@]4([C@](C3)([C@@]5([C@@](C(=O)C4)(C[C@@H](O)CC5)[H])C)[H])[H])(CC2)[H])[H])(CN6[C@]1(CC[C@@H](C6)C)[H])[H])[H])C
Compound: Soyasapogenol b base + o-ddmp, o-hexa-hexa
SMILES: O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(OC6OC(=C(O)C(=O)C6)C)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C7OC(C(O)C(O)C7OC8OC(C(O)C(O)C8O)C(O)=O)C(O)=O
Compound: Spirostane + 2o, -2h, o-hex-dhex-dhex
SMILES: O1C2C(C3(C(C4C(CC3O)C5(C(=CC4)CC(OC6OC(C(OC7OC(C(O)C(O)C7O)C)C(O)C6OC8OC(C(O)C(O)C8O)C)CO)CC5)C)C2)C)C(C19OC(O)C(CC9)C)C
Compound: Stachybocin c
SMILES: O1[C@]2([C@@]3(C(C([C@H](O)[C@H](O)C3)(C)C)CC[C@H]2C)C)CC=4C1=C5C(=CC4O)C(=O)N(C5)CCCC[C@H](N6CC7=C8O[C@]9([C@@]%10(C(C([C@H](O)CC%10)(C)C)CC[C@H]9C)C)CC8=C(O)C=C7C6=O)C(O)=O
Compound: Stigmasta-4,22-dien-3-one
SMILES: O=C1CC[C@@]2([C@@]3([C@]([C@]4([C@@]([C@](CC4)([C@H](C)/C=C/[C@H](C(C)C)CC)[H])(CC3)C)[H])(CCC2=C1)[H])[H])C
Compound: Taxinine m
SMILES: O1[C@]2([C@@]3(O)C([C@]([C@@H](OC(=O)C)[C@]4([C@]([C@@H](OC(=O)C)[C@@H]3OC(=O)C)([C@@H](OC(=O)C)C[C@H](O)C4=C)COC(=O)C5=CC=CC=C5)[H])(CC2=O)[H])(C1)C)C
Compound: laminarabiose
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Compound: Tetrahydropiperine
SMILES: O=C(N1CCCCC1)CCCCC2=CC=3OCOC3C=C2
Compound: Thalsimidine
SMILES: O1C=2C=3[C@@](NCCC3C(O)=C(OC)C2OC)(CC4=CC(OC5=CC=C(CC6=NCCC=7C6=CC1=C(OC)C7)C=C5)=C(OC)C=C4)[H]
Compound: Timosaponin b ii
SMILES: O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@](CC4)(C[C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO)CO)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H](C1(O)CC[C@@H](CO[C@@H]8O[C@@H]([C@@H](O)[C@H](O)[C@H]8O)CO)C)C)[H])[H]
Compound: Tri-2-ethylhexyl trimellitate
SMILES: O(CC(CCCC)CC)C(=O)C1=C(C(OCC(CCCC)CC)=O)C=CC(C(OCC(CCCC)CC)=O)=C1
Compound: Venturicidin a
SMILES: O1[C@]([C@@H](C[C@H]([C@H](O)[C@H](C)C(=O)CC)C)C)([C@@H](C[C@H](C=C[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OC(=O)N)C2)C)CCCC=C([C@]3(O[C@@](O)(CC1=O)CC=C3C)[H])C)C)C)[H]
Compound: Verrucarin j
SMILES: O1[C@@]2([C@]3([C@@]45[C@](O[C@@]2(C[C@]3(OC(=O)C=CC=CC(OCCC(=CC(OC4)=O)C)=O)[H])[H])(C=C(CC5)C)[H])C)C1
Compound: (z)-3-(4-hydroxyphenyl)-n-[4-[[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]butyl]prop-2-enamide
SMILES: O=C(NCCCCNC(=O)/C=C/C1=CC=C(O)C=C1)/C=C\C2=CC=C(O)C=C2
Compound: beta-D-Galp4S-(1->4)-beta-D-GlcpNAc-(1->3)-beta-D-Galp-(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](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](OS(O)(=O)=O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O
Compound: (+)-delta-cadinol
SMILES: [H][C@]12C=C(C)CC[C@@]1([H])[C@@](C)(O)CC[C@@H]2C(C)C
Compound: N(omega)-phospho-L-arginine
SMILES: N[C@@H](CCCNC(=N)NP(O)(O)=O)C(O)=O
Compound: alpha-D-GalpNAc-(1->3)-beta-D-GalfNAc
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@@H]([C@H](O)CO)[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
Compound: beta-D-GlcpNAc-(1->4)-beta-D-GlcpNAc6S
SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Compound: UDP-2-acetamido-3-ammonio-2,3-dideoxy-alpha-D-glucopyranose(1-)
SMILES: [C@@H]1(OP(OP(=O)(OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(NC3=O)=O)O)O)[O-])(=O)[O-])[C@H](NC(C)=O)[C@@H]([NH3+])[C@H](O)[C@H](O1)CO
Compound: beta-D-GlcpNAc-(1->4)-Mur
SMILES: C[C@@H](O[C@@H]1[C@@H](N)C(O)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)C(O)=O
Compound: PS(16:0/0:0)
SMILES: P(OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Compound: PE(19:1(9Z)/20:3(8Z,11Z,14Z))
SMILES: P(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC)(OCCN)(O)=O
Compound: PC(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)([O-])=O
Compound: PC(O-18:1(1E)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)CO\C=C\CCCCCCCCCCCCCCCC)([O-])=O
Compound: Pyrrhoxanthinol
SMILES: O1C2(C1(CC(O)CC2(C)C)C)/C=C/C3=C\C(\OC3=O)=C\C(\C)=C\C=C/C=C/C=C(/C#CC=4C(CC(O)CC4C)(C)C)\C
Compound: 2-formamido-N(1)-(5-phospho-D-ribosyl)acetamidine
SMILES: O[C@H]1[C@@H](O)C(NC(=N)CNC=O)O[C@@H]1COP(O)(O)=O
Compound: PC(O-18:0/1:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC=O)COCCCCCCCCCCCCCCCCCC)([O-])=O
Compound: 12,15-Epoxy-13,14-dimethyleicosa-10,12,14-trienoic acid
SMILES: O1C(CCCCC)=C(C(=C1\C=C\CCCCCCCCC(O)=O)C)C
Compound: PC(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:2(9Z,12Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O
Compound: Tri-N-acetylchitotriose
SMILES: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@@H]([C@H](O)[C@@H](NC(=O)C)C=O)[C@H](O)CO)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO
Compound: PC(20:1(9Z)/0:0)
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](O)COC(=O)CCCCCCC/C=C\CCCCCCCCCC)([O-])=O
Compound: PE(20:3(8Z,11Z,14Z)/18:3(6Z,9Z,12Z))
SMILES: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)(OCCN)(O)=O
Compound: PC(20:5(5Z,8Z,11Z,14Z,17Z)/22:5(4Z,7Z,10Z,13Z,16Z))
SMILES: P(OCC[N+](C)(C)C)(OC[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)([O-])=O