mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3[N-]2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> is an indole alkaloid with formula C21H20N2O3, isolated from several Rauvolfia species and exhibits antipsychotic activity. It has the role of antipsychotic agent. It is also related to or classified as methyl ester . It is also related to or classified as zwitterion . It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])[N+](=O)[O-]</smiles> is a member of the class of benzoates resulting from the deprotonation of the carboxy group of 4-nitrobenzoic acid. It derives from a benzoate. It is a conjugate base of a 4-nitrobenzoic acid.
The molecule <smiles>CC(C)C1CCC(C)(CC1)OO</smiles> is A peroxol (hydroperoxide) that is the 1-hydroperoxy derivative of p-menthane. It has the role of allergen. It has the role of hapten. It is also related to or classified as peroxol .
The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)OP(=O)(O)O</smiles> is an aldonic acid phosphate that is D-xylonic acid carrying a single phosphate group at the 5-position. It is a xylonic acid derivative and an aldonic acid phosphate. It derives from a D-xylonic acid. It is a conjugate acid of a 5-phospho-D-xylonate (3-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CO)N(CCO)C(CO)(CO)CO</smiles> is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris.
The molecule <smiles>[H]S[S-]</smiles> is disulfanide. It is a conjugate acid of disulfide(2-). It is also related to or classified as sulfur hydride.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A 1-O-D-glucopyranosyl-D-mannitol that has alpha configuration at the anomeric centre. It is also related to or classified as 1-O-D-glucopyranosyl-D-mannitol . It is also related to or classified as (2xi)-6-O-alpha-D-glucopyranosyl-D-arabino-hexitol .
The molecule <smiles>C=1C=CC2=C(C1)C=3C=C[N+]4=C(C3N2)C[C@]5([C@]([C@@H](OC=C5C(OC)=O)C)(C4)[H])[H]</smiles> is an organic cation resulting from the protonation of the carbonilide moiety of alstonine. The major microspecies at pH 7.3. It is a conjugate acid of alstonine. It is also related to or classified as organic cation.
The molecule <smiles>CC(C1=CC(=C(C=C1)OC)OC)O</smiles> is a member of the class of benzyl alcohols that is 1-phenylethan-1-ol substituted by methoxy groups at positions 3 and 4 respectively. It is a dimethoxybenzene and a member of benzyl alcohols.
The molecule <smiles>CCC(C)CCC1(C)C(C)CCC2C1CCCC2(C)C</smiles> is A diterpene that consists of decalin bearing four methyl substituents at positions 1, 2, 5 and 5 as well as a 3-methylpentyl substituent at position 1. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>C1=CC(=CC(=C1O[C@H]2CCNC2)C3=CC(=C(C=C3)F)F)C(=O)NC4=CC=C(C(=C4)C5=CC=C(C=C5)F)O[C@H]6CCNC6</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3',4'-difluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-carboxylic acid with the primary amino group of 4'-fluoro-6-[(3S)-pyrrolidin-3-yloxy][biphenyl]-3-amine. It is an beta-catenin/BCL9 protein-protein interaction inhibitor. It has the role of antineoplastic agent. It has the role of Wnt signalling inhibitor. It is also related to or classified as secondary carboxamide .   It is also related to or classified as difluorobenzene .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, pyrrolidines, diether.
The molecule <smiles>CCC(C)C1OCCO1</smiles> is a member of the class of dioxolanes that is 1,3-dioxolane substituted at position 2 by a sec-butyl group. It is a dioxolane and a cyclic acetal. It derives from a hydride of a 1,3-dioxolane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H](C(O2)O)O)O)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 consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1(C[C@@](CC(=C1O)O)(CO)O)=O</smiles> is A member of the class of cyclohexenones that is 5-(hydroxymethyl)cyclohex-2-en-1-one carrying three additional hydroxy substituents at positions 2, 3 and 5. It is a conjugate acid of (S)-demethyl-4-deoxygadusol(1-).   It is also related to or classified as enone . It is also related to or classified as tetrol, cyclohexenones.
The molecule <smiles>[H][C@@]12CCC3=C(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC(=C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-sterol having a 5alpha-ergostane skeleton with a methylidene group at C-24 and double bonds at the C-8 and C-24(28) positions. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as 3beta-sterol .
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)CO</smiles> is a nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase It has a role as an antimetabolite, an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral agent. It is an organic molecular entity, a nucleoside analogue and a dihydrofuran. It derives from a thymine.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2[O-])O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside.
The molecule <smiles>[C@]12([C@@](C=C(C(C(C=C(C)C(CC=C(CC1)C)O)O)O)C)(C2(C)C)[H])[H]</smiles> is this is the intermediary compound between compound 11 and compound 5 in the reference. It is also related to or classified as (-)-casbene .
The molecule <smiles>COc1c(oc2cc(O)cc(O)c2c1=O)-c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavone having the 4-hydroxy groups located at the 3'- 4'- 5- and 7-positions as well as a methoxy group at the 2-position. It has the role of metabolite. It has the role of antimicrobial agent. Its functional parent is quercetin. It is a conjugate acid of 3',4',5-trihydroxy-3-methoxyflavon-7-olate. It is also related to or classified as monomethoxyflavone . It is also related to or classified as tetrahydroxyflavone .
The molecule <smiles>[O-][N+](=O)c1ccccc1</smiles> is A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline. It is also related to or classified as nitrobenzenes, nitroarene.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CN</smiles> is an aralkylamino compound that is indole substituted at position 3 by an aminomethyl group. It has a role as a metabolite. It is an aminoalkylindole and an aralkylamino compound. It is a conjugate base of an indol-3-ylmethylamine(1+).
The molecule <smiles>O.O.O.O.CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N1CCC[C@H]1C(N)=O</smiles> is A hydrate that is the tetrahydrate form of taltirelin. It activates neuronal cells by promoting the release and turnover of neurotransmitters (acetylcholine, dopamine) and its nerve growth factor-like action. The drug is approved in Japan and used to treat ataxia (daily activities such as gait, eating, and conversation) in patients suffering from spinocerebellar degeneration. It has the role of central nervous system drug. It is also related to or classified as hydrate.
The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl</smiles> is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester.
The molecule <smiles>[C@]12([C@@](C=C(C(CC=C(C)C(CC=C(CC1)C)O)O)C)(C2(C)C)[H])[H]</smiles> is this is compound 11 in the reference. It is also related to or classified as (-)-casbene .
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine 18:2 in which the acyl group at position 1 is (9Z,12Z)-octadecadienoyl. It has a role as a mouse metabolite. It is a lysophosphatidylcholine(18:2/0:0) and a linoleoyl-sn-glycero-3-phosphocholine. It derives from a linoleic acid.
The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)O</smiles> is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones.
The molecule <smiles>C[C@@H]1CN([C@@H](CN1C(=O)/C=C/C2=CC=CC=C2)C)C</smiles> is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.
The molecule <smiles>O1[C@H]([C@@H](O)[C@@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-gulofuranose that has alpha- configuration at the anomeric centre. It is also related to or classified as D-gulofuranose .
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]([C@@H](CO2)[C@@H](C3=CC(=C(C=C3)O)OC)O)CO)O</smiles> is a lignan that consists of tetrahydrofuran ring substituted by a 4-hydroxy-3-methoxyphenyl group at position 5, a hydroxyphenyl group at position 4 and a hydroxy(4-hydroxy-3-methoxyphenyl)methyl group at position 3. It has been isolated from Taxus yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a tetrol, an oxolane and a member of guaiacols.
The molecule <smiles>C(CO)C(C(=O)O)(O)O</smiles> is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid.
The molecule <smiles>OC[C@]1(O)CC([O-])=C(O)C(=O)C1</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organic anion.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a polyprenyl glycosyl phosphate having dolichyl as the polyprenyl component and D-mannose as the glycosyl component. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a dolichol phosphate and a polyprenyl glycosyl phosphate. It is a conjugate acid of a dolichyl D-mannosyl phosphate(1-).
The molecule <smiles>C1CCC(CC1)C(CCN2CCCC2)(C3=CC=CC=C3)O</smiles> is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.
The molecule <smiles>O\C(=C/C=C/C([O-])=O)C([O-])=O</smiles> is A hexadienedioate compound having a 2-hydroxy substituent. Its functional parent is muconate. It is also related to or classified as hexadienedioate.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O</smiles> is a gluconic acid having D-configuration. It has a role as a chelator and a Penicillium metabolite. It is a conjugate acid of a D-gluconate. It is an enantiomer of a L-gluconic acid.
The molecule <smiles>CC(CC(=O)O)CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acyl-L-carnitine that is L-carnitine having a 3-methylglutaryl group as the acyl substituent It is an O-3-methylglutarylcarnitine and an O-acyl-L-carnitine.
The molecule <smiles>[H][C@]12C\C=C(C)\[C@@H](O)CC\C(C)=C\CC\C(C)=C\C[C@]1(C)CC[C@H]2C(C)C</smiles> is A sesterterpenoid that has been characterized as the product of Bipolaris maydis BmTS3. It has the role of fungal metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as sesterterpenoid, carbobicyclic compound.
The molecule <smiles>C1=C[C@@H]([C@@H](C(=C1)C(=O)[O-])[NH3+])O</smiles> is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
The molecule <smiles>[C@]12(CC[C@@](C1(C)C)(C[C@H]2C3=C(C=C(C(=C3)C)C)O)[H])C</smiles> is A bridged compound that is 3,4-xylenol carrying an additional isobornyl substituent at position 6. A lipophilic antibacterial drug  mainly used in spray dosage forms for the local treatment of infection and inflammation of the throat. It has the role of antibacterial drug. It is also related to or classified as phenols . It is also related to or classified as bridged compound.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a trisaccharide consisting of beta-D-galactopyranose, alpha-D-galactopyranose and beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It derives from an alpha-D-Galp-(1->4)-beta-D-Glcp and a beta-D-Galp-(1->4)-alpha-D-Galp.
The molecule <smiles>CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CO6)OC(=O)C7=CN=CC=C7)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C</smiles> is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a 2-furoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
The molecule <smiles>C/1(\C[C@@](CC(=C1OC)NCC(O)=O)(CO)O)=N\[C@@H](CO)C(O)=O</smiles> is A mycosporine-like amino acid that is the ketimine resulting from the formal condensation of the amino group of L-serine with the keto group of (5S)-5-hydroxy-5-(hydroxymethyl)-2-methoxycyclohex-2-en-1-one and in which the hydrogen at position 3 of the cyclohexenone moiety has been replaced by the amino group of glycine. It is an active ingredient found in environmentally friendly sunscreen creams. It has the role of antioxidant. It has the role of ultraviolet filter. It is also related to or classified as ketimine . It is also related to or classified as dicarboxylic acid, mycosporine-like amino acid.
The molecule <smiles>CC[N+]([O-])=O</smiles> is A nitroalkane that is ethane substituted by a nitro group. It is also related to or classified as primary nitroalkane .
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=CC=C2)O</smiles> is a ketone that is heptan-3-one substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a phenyl group at position 7. Isolated from in Alpinia oxyphylla, it exhibits antineoplastic and inhibitory activities against COX-1, COX-2 and NO synthase. It has a role as a metabolite, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, an EC 1.14.13.39 (nitric oxide synthase) inhibitor and an antineoplastic agent. It is a monomethoxybenzene, a member of phenols and a ketone.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C</smiles> is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.
The molecule <smiles>OC(=O)CCc1c[nH]c2ccccc12</smiles> is an  indol-3-yl carboxylic acid that is  propionic acid substituted by a 1H-indol-3-yl group at position 3. It has the role of auxin. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is propionic acid. It is a conjugate acid of 3-(1H-indol-3-yl)propanoate. It is also related to or classified as indol-3-yl carboxylic acid.
The molecule <smiles>C/C/1=C\\[C@@H]2[C@@H]([C@@H](C/C(=C/CC1)/C)O)C(=C)C(=O)O2</smiles> is a germacranolide with formula C15H20O3, isolated from several Inula species. It exhibits anti-cancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a germacranolide, a homoallylic alcohol, a secondary alcohol and a gamma-lactone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CCCC(CO)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
The molecule <smiles>CN1CCC(=C2C3=CC=CC=C3CCN4C2=NC=C4C=O)CC1</smiles> is an imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is an aldehyde, a member of piperidines, an imidazobenzazepine and a tertiary amino compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2</smiles> is a member of the class of acridines that is 9,10-dihydroacridine substituted by an oxo group at position 9. It is a member of acridines and a cyclic ketone.
The molecule <smiles>COc1cc(ccc1O)C(O)CO</smiles> is 3-Methoxy-4-hydroxyphenylethyleneglycol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCC/C=C\\C=C\\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11E,13Z)-octadecadienoyl-CoA.
The molecule <smiles>NCCC(=O)N[C@@H](Cc1c[nH]cn1)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of carnosine, obtained by deprotonation of the carboxy group. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>Nc1nc2[nH]cc(CN[C@H]3C=C[C@H](O)[C@@H]3O)c2c(=O)[nH]1</smiles> is queuine. It has the role of Escherichia coli metabolite. It is also related to or classified as pyrrolopyrimidine.
The molecule <smiles>C1=CC(=CC=C1C[C@H](C(=O)[O-])N)O</smiles> is an optically active form of tyrosinate(1-) having D-configuration. It has a role as an Escherichia coli metabolite. It is a conjugate base of a D-tyrosine. It is a conjugate acid of a D-tyrosinate(2-). It is an enantiomer of a L-tyrosinate(1-).
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(OC)c2=O</smiles> is A dimethoxyflavone that the 3,7-di-O-methyl derivative of quercetin. It has the role of metabolite. It has the role of EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor. Its functional parent is quercetin. It is a conjugate acid of 3',4',5-trihydroxy-3,7-dimethoxyflavone(1-). It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>C1C(=O)CC2=CC=CC=C21</smiles> is an indanone with an oxo substituent at position 2. It is a metabolite of indane. It has a role as a xenobiotic metabolite.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CCC1=CCC2=C(C=CC(=C2)C(=O)O)OC1)/C)/C)C</smiles> is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a diterpenoid and an organic heterobicyclic compound.
The molecule <smiles>Nc1nc(=O)[nH]cc1F</smiles> is an organofluorine compound that is cytosine that is substituted at position 5 by a fluorine. A prodrug for the antifungal 5-fluorouracil, it is used for the treatment of systemic fungal infections. It has the role of prodrug. Its functional parent is cytosine. It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidone, aminopyrimidine, nucleoside analogue, pyrimidine antifungal drug.
The molecule <smiles>NNC(N)=O</smiles> is A monocarboxylic acid amide that is urea where one of the amino groups has been replaced with hydrazine. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbohydrazide . It is also related to or classified as ureas, one-carbon compound.
The molecule <smiles>S(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C[C@H](CCCN(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C</smiles> is an aza-steroid that is 5beta-cholestane in which the carbon at position 25 is replaced by a nitrogen. It inhibits sitosterol-to-cholesterol conversion in Caenorhabditis elegans. It has a role as an EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It is an aza-steroid and a tertiary amine.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.
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)CCC(C)(C)O</smiles> is an  ecdysteroid that is ecdysone substituted by a hydroxy group at position 20. It has the role of animal metabolite. It has the role of plant metabolite. Its functional parent is ecdysone.   It is also related to or classified as 3beta-sterol . It is also related to or classified as ecdysteroid, phytoecdysteroid, 20-hydroxy steroid, 2beta-hydroxy steroid, 14alpha-hydroxy steroid, 22-hydroxy steroid, 25-hydroxy steroid.