mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12Nc3cc(OC)ccc3[C@@]11CCN3CC=C[C@@](CC)(C[C@]2(O)C(=O)OC)[C@@]13[H]</smiles> is 3-hydroxy-16-methoxy-2,3-dihydrotabersonine. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as organic heteropentacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a phosphocholine that is the 4-nitrophenyl ester of choline phosphate. It has a role as an epitope and a hapten.
The molecule <smiles>C(/C=C/CCCCC=1C=C2C(=CC1)OCO2)(NCC(C)C)=O</smiles> is an enamide that is (2E)-N-isobutylhept-2-enamide which is substituted at position 7 by a 3,4-methylenedioxyphenyl group. A natural product found in Piper sarmentosum. It has the role of metabolite. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is 2-methylpropanamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as alkaloid .  It is also related to or classified as enamide . It is also related to or classified as benzodioxoles.
The molecule <smiles>C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-phenylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(cc1)\C=C/c1ccccc1</smiles> is A stilbenoid obtained by formal condensation of the amino group of (Z)-4-aminostilbene with one of the carboxy groups of glutaric acid. It is also related to or classified as monocarboxylic acid, stilbenoid, dicarboxylic acid monoamide.
The molecule <smiles>COC1=C(OC)C(=O)C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C1=O</smiles> is ubiquinone-9. It has the role of antioxidant. It has the role of human metabolite. It is also related to or classified as ubiquinones .
The molecule <smiles>C([C@@H](C(=O)O)NC(=O)[C@H]1[C@@H](O1)C(=O)N)N</smiles> is a dicarboxylic acid diamide consisting of 3-aminoalanine in which the alpha-amino fuunction is acylated by a 3-carbamoyloxirane-2-carbonyl group. NB Although the relative configuration of the epoxide moiety has been assigned as trans, it has not yet been established whether the absolute configuration is R,R (as drawn) or S,S. It has a role as a bacterial metabolite. It is an epoxide, a dicarboxylic acid diamide and a beta-amino acid. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a 3-amino-N-(trans-3-carbamoyloxirane-2-carbonyl)-L-alanine zwitterion.
The molecule <smiles>CCCCCCC\C=C\C=C\C(N)=O</smiles> is 2,4-Dodecadienamide. It has the role of metabolite. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>COc1cc(OC)cc(OC)c1</smiles> is A methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has the role of biomarker. It has the role of human xenobiotic metabolite. It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(CSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl lipopeptide that is N-palmitoyl-Cys-Ser-Lys-Lys-Lys-Lys in which the side-chain thiol hydrogen on the Cys residue has been replaced by a 2,3-bis(palmitoyloxy)propyl group. It has a role as a Toll-like receptor 2 agonist, a neuroprotective agent and an antineoplastic agent. It is a triacyl lipopeptide, a pentapeptide and a lipopeptide antibiotic.
The molecule <smiles>CN(C)C</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by an methyl group. It has the role of human xenobiotic metabolite. It has the role of Escherichia coli metabolite.  It is also related to or classified as tertiary amine . It is also related to or classified as methylamines.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-fluoro-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1[nH]c2cc(NC(=O)CCCC([O-])=O)ccc2[nH+]1</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to position 3 of the benzimidazole ring of 5-[(2-aminobenzimidazol-6-yl)amino]-5-oxopentanoic acid. It is also related to or classified as zwitterion . It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>C[C@@H]1C[C@H]2[C@H]([C@@H]([C@]3([C@H]1[C@H](CC3=O)OC)C)OC(=O)C)C(=C)C(=O)O2</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an acetate ester, a cyclic ketone, an ether, an organic heterotricyclic compound and a pseudoguaianolide.
The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCC(C)C</smiles> is pellitorine. It has the role of metabolite. It is also related to or classified as fatty amide.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H]([C@H](O)C[C@@]21[H])C(C)=O</smiles> is 16alpha-hydroxyprogesterone. Its functional parent is progesterone. It is also related to or classified as 16alpha-hydroxy steroid .
The molecule <smiles>C[NH2+]CC(=O)[O-]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of sarcosine; major species at pH 7.3. It is a tautomer of a sarcosine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4R,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)[O-])O)C)C</smiles> is a steroid acid anion resulting from the deprotonation of the carboxy group of 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. The major species at pH 7.3. It is a 3beta-sterol, a pentacyclic triterpenoid, a member of phytosterols and a steroid acid anion. It is a conjugate base of a 3beta-hydroxy-9beta-9,19-cyclolanost-24-en-28-oic acid. It derives from a hydride of a lanostane.
The molecule <smiles>C(CCCC(NC=1C=CC=2N=C(NC2C1)N)=O)(O)=O</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the 6-amino group of 2,6-diaminobenzimidazole with one of the carboxy groups of glutaric acid. It has the role of hapten. It is also related to or classified as benzimidazoles, monocarboxylic acid, dicarboxylic acid monoamide.
The molecule <smiles>C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl</smiles> is the hydrochloride salt of paroxetine. It is an antidepressant drug. It has a role as an antidepressant, an anxiolytic drug, a hepatotoxic agent, a P450 inhibitor and a serotonin uptake inhibitor. It contains a paroxetinium(1+).
The molecule <smiles>C(/C=C/C=C/CCCCC1=CC=C2C(=C1)OCO2)(=O)NCC(C)C</smiles> is an alkaloid enamide that is (2E,4E)-N-(2-methylpropyl)nona-2,4-dienamide substituted at position 9 by a 1,3-benzodioxol-5-yl group. Isolated from Piper sarmentosum, it has been found to induce apoptosis in HT-29 cells. It has the role of metabolite. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is 2-methylpropanamine. It is also related to or classified as secondary carboxamide . It is also related to or classified as alkaloid .  It is also related to or classified as enamide . It is also related to or classified as benzodioxoles.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCC[C@@H]1C[C@@H]1[C@H](C)CCCCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and keto functions attached at position 3.
The molecule <smiles>CC(C)C1=CC2C(=C)CCCC2(C)CC1</smiles> is sibirene.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>O1C(C1)CC2=CC(OC)=C(O)C=C2</smiles> is 2-methoxy-4-[(oxiran-2-yl)methyl]phenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@]1(O[C@@]2(C[C@H](O)[C@H]1NC(C)=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]3O)[C@@H]1NC2=O)[C@H](O)[C@H](O)CO</smiles> is A lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is also related to or classified as lactam . It is also related to or classified as azaspiro compound, oxaspiro compound, ganglioside derivative.
The molecule <smiles>COC1=C(C=C(C=C1)C=O)OC</smiles> is a dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has a role as an antifungal agent. It is a member of benzaldehydes and a dimethoxybenzene.
The molecule <smiles>COc1c(Cc2cc(Cc3ccccc3O)ccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1cc(Cc2ccccc2O)ccc1O)c1ccccc1</smiles> is 5''-(2''''-Hydroxybenzyl)uvarinol. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>C1CNCCN1</smiles> is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has a role as an anthelminthic drug. It is a saturated organic heteromonocyclic parent, an azacycloalkane and a member of piperazines. It is a conjugate base of a piperazinium(2+).
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[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](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](CO)O[C@H]1O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H]1O</smiles> is A linear amino octasaccharide comprised of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and D-glucose residues linked sequentially (1->3), (1->3), (1->4), (1->3), (1->4), (1->3) and (1->4). It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCS(=O)(=O)CC(CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CS(=O)(=O)CCCCCCCCCCCCCCCC</smiles> is A glycoside that consists of beta-D-galactosyl-(1->4)-beta-D-glucose where the hydrogen of the anomeric OH group is substituted by a 3-(hexadecylsulfonyl)-2-[(hexadecylsulfonyl)methyl]propyl group. Its functional parent is lactose. It is also related to or classified as glycoside . It is also related to or classified as sulfone . It is also related to or classified as disaccharide derivative.
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](OC([C@@H]2O)O)CO)O)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide comprising an N-acetyl beta-D-galactosaminyl residue flanked by two D-galactopyranose residues (one at the reducing end). It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#20 and a (3R)-3,12-dihydroxylauric acid. It is a conjugate acid of a bhos#20(1-).
The molecule <smiles>COc1c(Cc2ccccc2O)c(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxydichamanetin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H](CC1)O)O)C)C)CC(C)C</smiles> is Flavichalasine G. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC(=O)CCC(C(=O)[O-])N</smiles> is an alpha-amino-acid anion that is the conjugate base of 2-amino-5-oxohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 2-amino-5-oxohexanoic acid.
The molecule <smiles>C1(=C(C=C(C=C1Br)Cl)C(=O)N[C@@H](C2CC2)C)NC(=O)C=3N(N=C(C3)Br)C4=NC=CC=C4Cl</smiles> is A 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide that has (R)-configuration. It is also related to or classified as 3-bromo-N-{2-bromo-4-chloro-6-[(1-cyclopropylethyl)carbamoyl]phenyl}-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=CC=NC=C4</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(O)=O.CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1cn(Cc2ccccc2)cn1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an acetate salt obtained by combining histrelin with acetic acid. The amount of acetic acid present can vary and a variable amount of water may be present. Histrelin acetate is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as acetate salt.
The molecule <smiles>CC(C)=CCCC(=C)C1CCC(C)=CC1</smiles> is A  bisabolene that is cyclohexene substituted by a methyl group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 4. It has the role of plant metabolite. It is also related to or classified as bisabolene.
The molecule <smiles>C(C(CC(=O)O)NC=O)C(=O)O</smiles> is a 1,5-dicarboxylic acid compound having a 3-formamido substituent. It is a dicarboxylic acid and a member of formamides. It derives from a glutaric acid.
The molecule <smiles>Oc1ccccc1Cc1c(O)c(Cc2ccccc2O)c2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is Dichamanetin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C2=C(C=C(C(=C2O)OC)C3=CC=C(C=C3)O)OC)O)C</smiles> is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3 and hydroxy groups at positions 2', 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of phenols.
The molecule <smiles>CC(N)C(=O)CCCCCC([O-])=O</smiles> is 8-amino-7-oxononanoate. Its functional parent is nonanoate. It is also related to or classified as 7-oxo monocarboxylic acid anion.
The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is A pyrimidine ribonucleoside 5'-triphosphate in which the pyrimidine element is 5-methyluracil. It is a conjugate acid of TTP(4-). It is also related to or classified as pyrimidine ribonucleoside 5'-triphosphate.
The molecule <smiles>[H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C.[Cl-]</smiles> is fluorescent dye useful for cell cycle determination. It is cell-permeable, and interacts with DNA and RNA by intercalation or electrostatic attractions respectively. It has a role as a fluorochrome and a histological dye. It is a hydrochloride and a member of aminoacridines. It contains an acridine orange cation.
The molecule <smiles>COc1cc(O)c2C(=O)C[C@H](Oc2c1Cc1ccccc1O)c1ccccc1</smiles> is 7-Methoxychamanetin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O</smiles> is A hydrate that is the trihydrate form of amoxicillin; a semisynthetic antibiotic, used either alone or in combination with potassium clavulanate (under the trade name Augmentin) for treatment of a variety of bacterial infections. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is also related to or classified as hydrate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C(C)(C)C)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-[3-(4-tert-butylphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>Cl.OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O</smiles> is the anhydrous form of the monohydrochloride salt of ciprofloxacin. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of topoisomerase IV inhibitor. It is also related to or classified as hydrochloride.
The molecule <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]</smiles> is A vinca alkaloid that is vindoline in which the acetate ester group at position 17 has been hydrolysed to give the corresponding secondary alcohol. Its functional parent is vindoline. It is also related to or classified as methyl ester . 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 vinca alkaloid, organic heteropentacyclic compound.
The molecule <smiles>Cc1cn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O</smiles> is the organophosphate oxoanion that is the tetraanion of TTP arising from deprotonation of the three triphosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O.Cl</smiles> is the hydrochloride salt of bambuterol. A long acting beta-adrenoceptor agonist used in the treatment of asthma, it is a prodrug for terbutaline. It has a role as an anti-asthmatic drug, a bronchodilator agent, a prodrug, a beta-adrenergic agonist, a sympathomimetic agent and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a hydrochloride, a carbamate ester and a member of phenylethanolamines. It contains a bambuterol.
The molecule <smiles>Oc1ccccc1Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccccc1</smiles> is Isochamanetin. It has the role of metabolite. It is also related to or classified as diarylheptanoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A straight-chain saturated fatty acid anion that is the conjugate base of behenic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as omega-methyl fatty acid anion . It is also related to or classified as fatty acid anion 22:0 . It is also related to or classified as 2-saturated fatty acid anion . It is also related to or classified as straight-chain saturated fatty acid anion.
The molecule <smiles>C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-]</smiles> is a tertiary amine oxide resulting from the oxidation of the non-acylated nitrogen of strychnine. It is a metabolite of strychnine. It has a role as a plant metabolite. It is an organic heteroheptacyclic compound, a monoterpenoid indole alkaloid and a tertiary amine oxide. It derives from a strychnine.
The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(=C)CCC=C(C)C</smiles> is A beta-bisabolene which has (1S)-configuration. It is also related to or classified as beta-bisabolene .
The molecule <smiles>OCC(C([O-])=O)c1ccccc1</smiles> is A hydroxy monocarboxylic acid anion that results from the deprotonation of the carboxylic acid group of tropic acid. It has the role of human xenobiotic metabolite. Its functional parent is propionate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchol-4-en-22-oic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O[C@H]2[C@H](O)[C@@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](COS(O)(=O)=O)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](C)O[C@@H]3CO[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched tridecasaccharide glycosyl group consisisting of one sialyl residue, three galactosyl residues, three D-mannosyl residues and five N-acetylglucosamine residues, of which one is sulfated at position 6 and another is at the reducing end and commonly bonded to an amino acid residue. It is also related to or classified as glycosyl group.