mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC5[C@H](N4C2=O)[C@@H](O)CCC5=O)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is Eutypellazine F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C(=CC(=CC1Cl)O)Cl)[O-]</smiles> is A phenolate anion that is 2,6-dichlorohydroquinone in which the hydroxy group that is ortho to both of the chlorines has been deprotonated. The major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@H]4C(=O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)NS(=O)(=O)O)O)COS(=O)(=O)O)OS(=O)(=O)O)O)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O</smiles> is a heparin pentasaccharide resulting from the hydrolysis of the O-methyl group of fondaparinux. It has a role as an anticoagulant. It is an oligosaccharide sulfate, an amino pentasaccharide and a heparin pentasaccharide.
The molecule <smiles>COC1=C(O)C=CC(=C1)C1OC2=CC(O)=CC(O)=C2C(=O)C1O</smiles> is A tetrahydroxyflavanone that is taxifolin in which the hydroxy group at position 3' is substituted by a methoxy group. It is a metabolite of taxifolin. It has the role of plant metabolite. It has the role of rat metabolite. Its functional parent is taxifolin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as 3'-methoxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as dihydroflavonols . It is also related to or classified as monomethoxyflavanone, tetrahydroxyflavanone.
The molecule <smiles>C=1(C=2C(C=C(C1)OC)=CC(=C3C2OC(=CC3=O)C)O)OC</smiles> is A naphtho-gamma-pyrone that is 4H-naphtho[1,2-b]pyran-4-one carrying a methyl substituent at position2, a hydroxy substituent at position 5 and two methoxy substotuents at positions 8 and 10. Originally isolated from Aspergillus niger. It has the role of antiviral agent. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of marine metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, naphtho-gamma-pyrone.
The molecule <smiles>CC(=O)NC(CCC(=O)N)C(=O)O</smiles> is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H](/C(=C\\C[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)/C)OC(=O)/C=C/C4=CC=CC=C4)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester, a lathyrane diterpenoid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>O=C/1N[C@@](OC)(C(=O)N\C1=C/C=2C3=C(C=CC=C3)NC2C(C=C)(C)C)C</smiles> is Variecolorin H. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O[C@H]1C[C@H](CC[C@@H]1c1ccc(cc1)C(=O)NCCCC(O)=O)c1ccccc1</smiles> is A gamma-aminobutyric acid (GABA)-based hapten where a 4-substituted benzoyl group is attached to nitrogen. It has the role of hapten. Its functional parent is gamma-aminobutyric acid. It is also related to or classified as N-acyl-gamma-aminobutyric acid . It is also related to or classified as cyclohexanols, monocarboxylic acid.
The molecule <smiles>C[C@@H](C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(=O)NO</smiles> is trichostatin A. It has the role of geroprotector. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of bacterial metabolite. Its functional parent is (R)-trichostatic acid.  It is also related to or classified as trichostatin . It is also related to or classified as hydroxamic acid, antibiotic antifungal agent.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a disaccharide that is beta-D-galactopyranose in which the hydroxy group at position 3 has been has been converted into the corresponding alpha-D-glucopyranoside. It is an alpha-D-glucoside, an alpha-D-Glcp-(1->3)-D-Galp and a glycosylgalactose. It derives from a beta-D-galactose.
The molecule <smiles>CCCCC\C=C\C=C\C=C\C1=C(CO)C(O)=CC=C1O</smiles> is an aromatic primary alcohol that is phenol in which the hydrogens at positions 2, 3 and 4 are replaced by hydroxymethyl, (1E,3E,5E)-undeca-1,3,5-trien-1-yl, and hydroxy groups, respectively.  It is also related to or classified as polyketide .  It is also related to or classified as aromatic primary alcohol .  It is also related to or classified as phenols . It is also related to or classified as hydroxybenzyl alcohol, triol, olefinic compound.
The molecule <smiles>O[C@H](CCC(=O)O)C/C=C\CCCCC</smiles> is (4R,6Z)-4-hydroxydodec-6-enoic acid.  It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, hydroxy fatty acid.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@H]4[C@H](N3C1=O)[C@@H](O)C=CC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol 5-phosphate and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol-5'-phosphate)(3-).
The molecule <smiles>CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a hydroxypregnenolone carrying an alpha-hydroxy group at position 17. It has a role as a human metabolite and a mouse metabolite. It is a hydroxypregnenolone, a 3beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a 17alpha-hydroxy-C21-steroid and a tertiary alpha-hydroxy ketone.
The molecule <smiles>N#CCc1ccccc1</smiles> is A nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a phenyl group. It has the role of pheromone. It has the role of animal metabolite. Its functional parent is acetonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>O=C1OC(C2=CC[C@@]3([C@@]4(C2=C1)[C@@]5(O[C@]6(O)[C@@](C4)(C)C([C@@]37C(=O)O[C@H]([C@]76O5)C)=C)C)C)(C)C</smiles> is Dhilirolide J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC[C@@H](O)[C@@H](O[C@H]1O[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]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)C=O</smiles> is A maltohexaose hexasaccharide in which the glucose residue at the reducing end is in the aldehydo open-chain form. It has the role of Escherichia coli metabolite. It is also related to or classified as maltohexaose hexasaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(CC(=O)N[C@@H](CCC(=O)N)C(=O)O)C1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of sarcosine (1-methylglycine) substituted on nitrogen by a 2,4-dinitrophenyl group and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>C=1(C(=C(C=C(C1Cl)O)Cl)[O-])Cl</smiles> is A phenolate anion that is 2,3,5-trichlorobenzene-1,4-diol in which the hydroxy group that is ortho- to two chlorines has undergone deprotonation. The major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>[H]C(=O)N1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNc2nc(N)[nH]c(=O)c12</smiles> is the pharmacologically active (6S)-stereoisomer of 5-formyltetrahydrofolic acid. It has the role of metabolite. It has the role of antineoplastic agent. It is a conjugate acid of (6S)-5-formyltetrahydrofolate(2-). It is also related to or classified as 5-formyltetrahydrofolic acid .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)OC(=O)[C@H](CO)N)O)N</smiles> is an L-serine derivative that is the ester obtained by formal condensation of the carboxy group of L-serine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-serine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>C1=CC=CC=C1S(CCC2=CC3=C(C=C2)NC=C3C[C@@H]4N(CCC4)C)(=O)=O</smiles> is an N-alkylpyrrolidine, that is N-methylpyrrolidine in which the pro-R hydrogen at position 2 is replaced by a {5-[2-(phenylsulfonyl)ethyl]-1H-indol-3-yl}methyl group. It has the role of non-steroidal anti-inflammatory drug. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent.  It is also related to or classified as sulfone . It is also related to or classified as indoles, N-alkylpyrrolidine.
The molecule <smiles>[H][C@]12C[C@]3(C)CCC[C@@]1(C[C@@]1(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]21[H])C3=C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC=C5C2)C</smiles> is Eutypellazine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C=2C=C3C(=CC2OC)C=CN=C3C(=O)C4=CC=C(OC=5C=C(CC6N(CCC=7C6=C1C(OC)=C(OC)C7)C)C=CC5OC)C=C4</smiles> is A bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has the role of plant metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as bisbenzylisoquinoline alkaloid, aromatic ether.
The molecule <smiles>C#C[C@@H](/C=C/CCCCCCCCC/C=C\\CCCC/C=C\\CCCCC/C=C/[C@H](C#C)O)O</smiles> is an enyne that is (4E,11Z,17Z,28E)-dotriaconta-4,11,17,28-tetraene-1,31-diyne substituted by hydroxy groups at positions 3 and 30 (the 3R,30R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a diol, an enyne, a secondary alcohol and a terminal acetylenic compound.
The molecule <smiles>CC(=O)/C=C/C1=CC=CC=C1</smiles> is the trans-isomer of benzylideneacetone. It acts as an inhibitor of the enzyme phospholipase A2 (EC 3.1.1.4) of insects like diamond back moth. It has a role as a flavouring agent, a fragrance, a bacterial metabolite and an EC 3.1.1.4 (phospholipase A2) inhibitor.
The molecule <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H](C([C@H](O)[C@@H](CO)O1)=O)O</smiles> is major microspecies at pH 7.3. Its functional parent is puerarin(1-). It is also related to or classified as phenolate anion.
The molecule <smiles>CC[C@H](C)CC\C=C\C=C(/C)[C@@H](O)C\C=C\C=C\C(=O)O[C@@H]1[C@@H](O)[C@@]2(OCc3cc(O)cc(O)c23)O[C@H](CO)[C@H]1O[C@@H]1O[C@H](COC(=O)\C=C\C=C/C=C/C(O)CC)[C@H](O)[C@H](O)[C@H]1O</smiles> is A papulacandin that is papulacandin A in which the (2E,4E)-deca-2,4-dienoyl chain at the O-(6') position is replaced by a (2E,4Z,6E)-8-hydroxydeca-2,4,6-trienoyl chain. It is the major carbohydrate-containing antibiotic from the deuteromycetous fungus Papularia sphaerosperma which shows potent antifungal activity against Candida albicans. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is alpha-lactose. It is also related to or classified as organic heterotricyclic compound, disaccharide derivative, papulacandin.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)C(=O)C1=CC=CC=C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-2-benzoylsuccinic acid. It is a conjugate acid of (S)-2-benzoylsuccinyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[H]OP([O-])(=O)O[H]</smiles> is A monovalent inorganic anion that consists of phosphoric acid in which one of the three OH groups has been deprotonated. It is a conjugate acid of hydrogenphosphate. It is also related to or classified as phosphate ion, monovalent inorganic anion.
The molecule <smiles>CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O</smiles> is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It derives from a hydride of an ergotaman.
The molecule <smiles>C[NH2+]CC(O)c1ccc(O)cc1</smiles> is conjugate acid of synephrine. It is a conjugate acid of synephrine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H](\C=C(C)\C=C\C(=O)NO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)c1ccc(cc1)N(C)C</smiles> is trichostatin D. Its functional parent is trichostatin A. It is also related to or classified as trichostatin . It is also related to or classified as O-amino sugar.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@H]6[C@@H](C3)C([C@@H]1C[C@@H]6O)=O</smiles> is Eutypellazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC(O)=O)[C@@H](O)C1=CC=CC=C1</smiles> is A [hydroxy(phenyl)methyl]succinyl-CoA in which the [hydroxy(phenyl)methyl]succinic acid moiety adopts 1R,2S-configuration. It is a conjugate acid of (R,S)-[hydroxy(phenyl)methyl]succinyl-CoA(5-). It is also related to or classified as [hydroxy(phenyl)methyl]succinyl-CoA .
The molecule <smiles>C1[C@@H](O)C[C@]2([C@@](C1)(C)[C@]3(C[C@@H]([C@]4([C@]([C@]3([H])[C@@H](C2)O)(CC[C@]4([H])[C@@H](CCCC(C(=O)O)C)C)[H])C)O)[H])[H]</smiles> is 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholest-23-en-26-oic acid. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 12alpha-hydroxy steroid.
The molecule <smiles>C1Cc2ccccc2C1</smiles> is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is also related to or classified as ortho-fused bicyclic hydrocarbon, indanes.
The molecule <smiles>C/C=C/C1=CC2=CC(=O)[C@@](C(=O)[C@]2([C@H](O1)O)O)(C)OC(=O)C3=C(C(=C(C=C3O)O)O)C</smiles> is an azaphilone that is 1H-isochromene-6,8(7H,8aH)-dione substituted by a prop-1-en-1-yl group at position 3, hydroxy groups at positions 1 and 8a, a methyl group at position 7 and a (3,4,6-trihydroxy-2-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium purpurogenum. It has a role as an antiviral agent and a Penicillium metabolite. It is an azaphilone, a benzoate ester, an enone, a member of isochromenes, a polyketide and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H](C=C(O8)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O</smiles> is a heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin octasaccharide, an oligosaccharide sulfate and an amino octasaccharide.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-triphosphate(4-) resulting from deprotonation of the triphosphate OH groups of 2'-deoxyuridine-5'-triphosphate (dUTP). It is a conjugate base of a dUTP(3-).
The molecule <smiles>[H][C@@]12Cc3cn(C)c4cccc(c34)[C@]1(C[C@@H](COC(=O)c1cncc(Br)c1)CN2C)OC</smiles> is Nicergoline. It is also related to or classified as organonitrogen heterocyclic compound, organic heterotetracyclic compound.
The molecule <smiles>[Cl-].[N+]1(=C(SC2=C1C=C(C(C)=C2)C)/C=C(/C=C/3\N(C=4C=CC(/C=C/C5=CC=CC=C5)=CC4S3)CC)\CC)CC</smiles> is (2E)-3-Ethyl-2-[(2Z)-2-[[3-ethyl-6-[(E)-2-phenylethenyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5,6-dimethyl-1,3-benzothiazole;chloride. It has the role of anticoronaviral agent. It is also related to or classified as stilbenoid.
The molecule <smiles>C=1C2=C(C=CC=C2)C(=CC1)[C@H](NC(C=3C(=CC=C(C3)CNC)C)=O)C</smiles> is 2-Methyl-5-(methylaminomethyl)-N-[(1R)-1-naphthalen-1-ylethyl]benzamide. It has the role of anticoronaviral agent. It is also related to or classified as naphthalenes.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\C(CCCCCCCC(=O)[O-])OO</smiles> is the monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is a conjugate base of a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@@H]([C@H]1O)/C=C/[C@@H](CCCC([O-])=O)O)C/C=C\CCCCC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as F2-isoprostane, prostaglandin carboxylic acid anion.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)C[C@@H](C)C(C)CO</smiles> is makisterone B.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytoecdysteroid, 26-hydroxy steroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>C1CCOCC1</smiles> is A saturated organic heteromonocyclic parent that is cyclohexane in which one of the carbon atoms has been replaced by an oxygen atom. It is also related to or classified as saturated organic heteromonocyclic parent, oxanes.
The molecule <smiles>[Hg](C#[N+][O-])C#[N+][O-]</smiles> is an organomercury compound that is the bis(N-oxide) of mercury(II) cyanide. It is a highly shock- and friction-sensitive explosive. It has the role of explosive. It is also related to or classified as organomercury compound.
The molecule <smiles>NC(Cc1cc(O)c(O)cc1O)C(O)=O</smiles> is 6-hydroxydopa. Its functional parent is dopa. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]1(C)C[C@@H](O)[C@]2([H])[C@]1([H])C[C@@]1(C)CC[C@H](C(C)C)\C1=C\C[C@]2(C)O</smiles> is A carbotricyclic compound that is cyclooctatin in which the hydroxymethyl substituent has been reduced to the corresponding methyl group. It is the biosynthetic precursor of cyclooctatin. Its functional parent is cyclooctatin. It is also related to or classified as diterpenoid . It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>COc1ccc(cc1)C1C(=O)c2ccccc2C1=O</smiles> is A cyclic beta-diketone consisting of indane-1,3-dione having a 4-methoxyphenyl substituent at the 4-position. It has the role of anticoagulant. It has the role of vitamin K antagonist. It is also related to or classified as beta-diketone, aromatic ketone.
The molecule <smiles>CC/C=C\\C[C@@H](C(/C=C/C=C/C=C\\C/C=C\\CCCCCC(=O)O)O)O</smiles> is a dihydroxydocosapentaenoic acid (DiHDPE) that is (7Z,10Z,13E,14E,19Z)-docosapentaenoic acid carrying two hydroxy substituents at the 16 and 17-S positions. It is an intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a conjugate acid of a 16,17(S)-dihydroxy-(7Z,10Z,13E,14E,19Z)-docosapentaenoate.
The molecule <smiles>COC1=CC2=C(C=C1)C3=NC=CC4=C3C(=C(C(=C4OC)OC)OC)C2=O</smiles> is an isoquinoline alkaloid that is dibenzo[de,h]quinolin-7-one carrying four methoxy substituents at positions 4, 5, 6 and 9. It has a role as a plant metabolite, a platelet aggregation inhibitor and an antineoplastic agent. It is an isoquinoline alkaloid, a polyether, an aromatic ether, a cyclic ketone, an aromatic ketone and an organic heterotetracyclic compound.
The molecule <smiles>CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.O.O</smiles> is the dihydrate form of amidotrizoic acid. Both the dihydrate and the anhydrous form are used as X-ray contrast media. It has a role as a radioopaque medium. It contains an amidotrizoic acid.
The molecule <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyadenosine. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyadenosine. It is also related to or classified as N-glycosyl compound . It is also related to or classified as diol . It is also related to or classified as aromatic amine, bridged compound, organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH+]1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is an organic cation that is the conjugate acid of tropisetron, obtained by protonation of the tertiary amino group. It is a conjugate acid of tropisetron. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C(ON1C(CC(OC(=O)C)CC1(C)C)(C)C)C2=CC=C(N)C=C2</smiles> is Benzoic acid, 4-amino-, 4-acetoxy-2,2,6,6-tetramethyl-1-piperidinyl ester. It is also related to or classified as aminobenzoic acid.