mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)CN(CC(O)=O)c1ccc(cc1OCCOc1c(F)c(F)ccc1N(CC(O)=O)CC(O)=O)-c1c2cc(F)c(O)cc2oc2cc(=O)c(F)cc12</smiles> is Fluo-4FF. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>C1=CC(=C(C=C1O)CC(=O)[O-])O</smiles> is a dihydroxy monocarboxylic acid anion that is the conjugate base of (2,6-dihydroxyphenyl)acetic (homogentisic) acid, arising from deprotonation of the carboxy group. It has a role as a human metabolite and a plant metabolite. It derives from an acetate. It is a conjugate base of a homogentisic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane containing 24 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C</smiles> is A 17beta-hydroxy steroid that is testosterone in which the hydrogen at position 17 is replaced by an ethynyl group and in which the methyl group attached to position 10 is replaced by hydrogen. It has the role of synthetic oral contraceptive. It has the role of progestin. It is also related to or classified as tertiary alcohol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>O1[C@@H]2C[C@@]3([C@@H]([C@H](C2)C4=CC=5OCOC5C=C4)C)C1=CC(=O)C(OC)=C3</smiles> is A  neolignan with formula C20H20O5 that is isolated from Magnolia sprengeri and Piper wallichii. It has the role of plant metabolite.       It is also related to or classified as enol ether . It is also related to or classified as enone . It is also related to or classified as neolignan, organic heterotricyclic compound, bridged compound, ring assembly, benzodioxoles, cyclic ketone.
The molecule <smiles>CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O</smiles> is A quinoline having a chloro group at the 7-position and an aryl amino group at the 4-position. It has the role of EC 2.1.1.8 (histamine N-methyltransferase) inhibitor. It has the role of anticoronaviral agent. It has the role of non-steroidal anti-inflammatory drug. It has the role of antimalarial. It has the role of prodrug. It has the role of drug allergen. It is also related to or classified as phenols . It is also related to or classified as organochlorine compound . It is also related to or classified as aminoquinoline . It is also related to or classified as secondary amino compound, tertiary amino compound.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@H]([C@H]([C@@H](C=C2C1)O)C)CC[C@H](C[C@H](CC(=O)O)O)O</smiles> is a polyketide obtainbed by allylic hydroxylation of dihydromonacolin L acid at the 3alpha-position. It has a role as an Aspergillus metabolite. It is a carbobicyclic compound, a polyketide and a hydroxy monocarboxylic acid. It derives from a dihydromonacolin L acid. It is a conjugate acid of a 3alpha-hydroxy-3,5-dihydromonacolin L carboxylate.
The molecule <smiles>CNC[C@H](O)c1ccc(O)c(OC)c1</smiles> is L-Metanephrine. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(C)[C@@H](C(=O)OCC(=O)C(C#N)C(=N)C)NC(=O)C1=CC=CC=C1Cl</smiles> is (2S)-2-[[(2-chlorophenyl)-oxomethyl]amino]-3-methylbutanoic acid (3-cyano-4-imino-2-oxopentyl) ester. It is also related to or classified as secondary carboxamide .
The molecule <smiles>CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC</smiles> is a benzoquinolizine that is 1,2,3,4,4a,9,10,10a-octahydrophenanthrene in which the carbon at position 10a is replaced by a nitrogen and which is substituted by an isobutyl group at position 2, an oxo group at position 3, and methoxy groups at positions 6 and 7. It is a benzoquinolizine, a cyclic ketone and a tertiary amino compound.
The molecule <smiles>CC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O</smiles> is a benzothiazine that is piroxicam in which the pyridin-2-yl group is replaced by a 5-methyl-1,3-thiazol-2-yl group. A non-steroidal anti-inflammatory drug and selective inhibitor of COX-2, it is used particularly for the management of rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, a cyclooxygenase 2 inhibitor and an analgesic. It is a benzothiazine, a monocarboxylic acid amide and a member of 1,3-thiazoles.
The molecule <smiles>C[C@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)C=C</smiles> is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing two additional hydroxy substituents at the 3alpha- and 7beta-positions. It has a role as a plant metabolite.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, beta-D-mannopyranose and beta-D-glucopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C1(=CC=C(C=C1N)C)NCCCC2=CC=CC=C2</smiles> is A diamine that is 1,2-phenylenediamine carrying a methyl substituent at position 4 and a 3-phenylpropyl substituent at position N1. It has the role of NF-kappaB inhibitor. Its functional parent is 1,2-phenylenediamine. It is also related to or classified as diamine . It is also related to or classified as substituted aniline.
The molecule <smiles>CC1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)O)O)O</smiles> is a monosaccharide derivative that is 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone attached to a (6'-O-acetyl)-beta-D-glucopyranosyl residue at position 3 via a glycosidic linkage. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a dihydroxyanthraquinone, an acetate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a 1,3,6-trihydroxy-2-methyl-9,10-anthraquinone.
The molecule <smiles>CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](C)[C@]23[C@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C)C</smiles> is a withanolide that is the 23-hydroxy derivative of tubocapsanolide A. Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 23-hydroxy steroid and an epoxy steroid. It derives from a tubocapsanolide A.
The molecule <smiles>CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)C)I)C(=O)O)I</smiles> is a benzoic acid compound having iodo substituents at the 2-, 4- and 6-positions, an acetamido substituent at the 3-position and an acetamidomethyl substituent at the 5-position. It has a role as a radioopaque medium. It is a member of benzoic acids and an organoiodine compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4R,7S,8S)-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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)CN)C(=O)O</smiles> is a tripeptide composed of glycine, glycine and L-proline amino acids joined in sequence by peptide linkages. It is a tautomer of a Gly-Gly-Pro zwitterion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O</smiles> is a 1-acyl-sn-glycerophosphoserine compound having an oleoyl substituent at the 1-hydroxy position. It derives from a glycerol. It is a conjugate acid of a 1-oleoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>COC1=CC2=C(C=C1)N=C(S2)NC(=O)CCNC(=O)C3=CC=CC=C3Cl</smiles> is 2-chloro-N-[3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]benzamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=COC(=C1)C/C(=C/C/C=C(\\C)/C(C)C2=C(C3=C(C=C(C=C3)OC)OC2=O)O)/C</smiles> is a hydroxycoumarin that is 4-hydroxycoumarin substituted by a methoxy group ar position 7 and a 1,2,6-trimethyl-7-(4-methyl-2-furyl)-hepta-2(E),5(E)-dienyl moiety at position 3. Isolated from the roots of Ferula fukanensis, it inhibits production of nitric oxide (NO). It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a sesquiterpenoid, a hydroxycoumarin, an aromatic ether and a member of furans.
The molecule <smiles>CN(CC(=O)O)N=O</smiles> is a nitrosamine that is sarcosine in which the hydrogen attached to the nitrogen has been replaced by a nitroso group. It has a role as a carcinogenic agent. It is a non-proteinogenic amino acid derivative and a nitrosamine. It derives from a sarcosine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@H](CC1=C)C(=C)C</smiles> is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It derives from a hydride of a p-menthane.
The molecule <smiles>Cl[As](Cl)Cl</smiles> is a arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has a role as a genotoxin. It is an arsenic molecular entity and a pnictogen halide.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](OC1O)CO)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccharide that is D-glucopyranose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-galactopyranoside. Its functional parent is D-glucopyranose.  It is also related to or classified as alpha-D-galactoside . It is also related to or classified as glycosylglucose.
The molecule <smiles>C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide composed of glycine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-histidine.
The molecule <smiles>CC(C)CCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphing-4-enine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphing-4-enine.
The molecule <smiles>O([C@@]12[C@@H]([C@H]([C@@]([C@H]1O)(C(=O)C(=C2)CC=C)[H])C3=CC(OC)=C(OC)C=C3)C)C</smiles> is A neolignan with formula C21H26O5, originally isolated from Piper kadsura. It has the role of platelet-activating factor receptor antagonist. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol .     It is also related to or classified as enone . It is also related to or classified as neolignan, bridged compound, carbobicyclic compound, cyclic ketone, dimethoxybenzene.
The molecule <smiles>O1C(C1(C)C)CC/C=C(/CCC=C(C)C)\C</smiles> is an epoxide obtained by formal epoxidation across the 2,3-double bond of (6E)-2,6,11-trimethyldodeca-2,6,10-triene. It is also related to or classified as epoxide . It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@@H]1[C@@H](SC2=CC=CC3=C2C1=CN3)C(=O)O</smiles> is a thiinoindole that is 3,5-dihydro-2H-thiino[4,3,2-cd]indole which is substituted at positions 2 and 3 by carboxy and methyl groups, respectively (the 2R,3S diastereoisomer). It has a role as an EC 6.1.1.2 (tryptophan--tRNA ligase) inhibitor, an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a monocarboxylic acid, a thiinoindole and an indole alkaloid.
The molecule <smiles>CC(CN1C=NC=N1)(C2=C(C=C(C=C2)OC3=CC=C(C=C3)Cl)C(F)(F)F)O</smiles> is an aromatic ether that is diphenyl ether substituted by a 2-hydroxy-1-(1H-1,2,4-triazol-1-yl)propan-2-yl group at position 1, trifluoromethyl group at position 2 and a chloro group at position 4. It is a member of monochlorobenzenes, a member of triazoles, a tertiary alcohol, an aromatic ether and a member of (trifluoromethyl)benzenes.
The molecule <smiles>C([C@@H](C(=O)O)N)S(=O)(=O)O</smiles> is the L-enantiomer of cysteic acid. It has a role as an Escherichia coli metabolite and a human metabolite. It is a cysteic acid, an amino sulfonic acid, a L-alanine derivative, a L-cysteine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-cysteate(1-).
The molecule <smiles>C[N+]1(CCCCC1)CCC2=CC=C(C=C2)NC(=O)CCCC(=O)O</smiles> is a dicarboxylic acid monoamide of glutaric acid containing benzene and piperidinium moieties; a transition state analogue hapten used to elicit catalytic antibodies 5C8 and 14B9. It is a dicarboxylic acid monoamide and a piperidinium ion. It derives from a glutaric acid.
The molecule <smiles>CC(C)C1C2CCC1C3=C2C=CC=C3NC(=O)C4=CN(N=C4C(F)F)C</smiles> is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organofluorine compound, a member of pyrazoles and a bridged compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O[C@@]8(C[C@@H]([C@H]([C@@H](O8)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to the Cer(d18:1/18:0). It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=C(C=C4)C#N)C(=O)NCCN5CCCC5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC</smiles> is an alkaloid ester, a methyl ester, a benzoate ester, an organic heteropentacyclic compound and a yohimban alkaloid. It derives from a hydride of a yohimban.
The molecule <smiles>[H+].CCNC1=CC=C(C=C1)C(=C2C=CC(=NCC)C(=C2)C)C3=CC=C(C=C3)NCC</smiles> is an organic cation obtained by protonation of the free base form of Hoffman's violet. It is a conjugate acid of a Hoffman's violet free base.
The molecule <smiles>CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)CCCC(=O)[O-])O</smiles> is pentaanion of 3-oxopimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 3-oxopimeloyl-CoA.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a pentacyclic triterpenoid, a cyclic terpene ketone, an enone, an enol and a tetrol.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-octadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as oleoyl. It derives from an oleic acid. It is a conjugate acid of a 1-stearoyl-2-oleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).
The molecule <smiles>CC1CCN(CC1)C2=C3C(=CSC3=NC(=N2)C)C4=CC(=C(C=C4)OC)OC</smiles> is 5-(3,4-dimethoxyphenyl)-2-methyl-4-(4-methyl-1-piperidinyl)thieno[2,3-d]pyrimidine. It is also related to or classified as thienopyrimidine . It is also related to or classified as dimethoxybenzene.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose consisting of a beta-D-glucopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->4) and (1->1) glycosidic bonds. It is also related to or classified as glucotriose, glycosyl glycoside derivative.
The molecule <smiles>COC1=CC(=C(C=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a 6-(6-methoxycaffeoyl)glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a dihydroxyflavone and a glycosyloxyflavone. It derives from an isovitexin and a trans-caffeic acid.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydro-beta-agarofuran substituted by an acetoxy groups at positions 1 and 2 and benzoyloxy groups at positions 6 and 9 (the 1beta,2beta,6alpha,9alpha stereoisomer). Isolated from Celastrus orbiculatus, it exhibits inhibition of both NF-kappaB activation and nitric oxide production. It has a role as a metabolite, an antineoplastic agent and a NF-kappaB inhibitor. It is an acetate ester, a benzoate ester, a bridged compound, a cyclic ether, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is the 6alpha-stereoisomer of  6-methylprednisolone. It has the role of anti-inflammatory drug. It has the role of xenobiotic. It has the role of adrenergic agent. It has the role of antiemetic. It has the role of neuroprotective agent. It has the role of environmental contaminant. It is also related to or classified as 6-methylprednisolone . It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .
The molecule <smiles>S1C=2N(N(C(=O)C3=CC=C(C=C3)C)C(=S)N2)C=4C1=CC=CC4</smiles> is A triazolobenzothiazole that is [1,2,4]triazolo[5,1-b][1,3]benzothiazole substituted at positions 1 and 2 by 4-methylbenzoyl and thioxo groups respectively. It is also related to or classified as triazolobenzothiazole, thiocarbonyl compound.
The molecule <smiles>CC(CCC=C(C)C)CC(=O)O</smiles> is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a plant metabolite and a flavouring agent. It is a monoterpenoid, a medium-chain fatty acid and a monounsaturated fatty acid. It derives from a citronellal.
The molecule <smiles>CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12</smiles> is A fluoroquinolone antibiotic, used (generally as the hydrochloride salt) to treat bacterial infections including bronchitis and urinary tract infections. It is also used to prevent urinary tract infections prior to surgery. It has the role of antitubercular agent. It has the role of antimicrobial agent. It has the role of photosensitizing agent. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, N-arylpiperazine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C/C=C/CCCCC(=O)C(C)C(=O)N1CCC=C1</smiles> is a member of the class of pyrroles that is 2,3-dihydro-1H-pyrrole substituted by a 9-methyl-8,10-dioxodec-2-en-10-yl group at the nitrogen atom. Isolated from Penicillium citrinum and Penicillium brevicompactum, it exhibits antifungal activity. It has a role as an antifungal agent and a Penicillium metabolite. It is a member of pyrroles, a ketone and a monocarboxylic acid amide.
The molecule <smiles>COC1=C2C(=C(C=C1C3=CC(=C(C=C3)O)O)O)C4=CC(=C(C=C4O2)O)O</smiles> is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a 3,4-dihydroxyphenyl group at position 3, hydroxy groups at positions 1, 7 and 8 and a methoxy group at position 4. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an aromatic ether, a member of dibenzofurans and a polyphenol.
The molecule <smiles>C(CCCCCCCCO)CCO</smiles> is A diol that is undecane in which a hydrogen attached to each of the terminal methyl groups has been replaced by a hydroxy group. It is also related to or classified as primary alcohol . It is also related to or classified as diol . It is also related to or classified as aliphatic alcohol .
The molecule <smiles>CN1CCO[C@@H](C2=CC=CC=C2C1)C3=CC=CC=C3.Cl</smiles> is a hydrochloride obtained by reaction of (R)-nefopam with one equivalent of hydrochloric acid (the racemic salt is an analgesic drug). It contains a (R)-nefopam(1+). It is an enantiomer of a (S)-nefopam hydrochloride.
The molecule <smiles>NC(CCCCC(O)=O)C(O)=O</smiles> is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has the role of bacterial metabolite. It is also related to or classified as amino dicarboxylic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@H](C(=O)O)OC1=C(C=C(C=C1)Cl)Cl</smiles> is the R- (active) enantiomer of dichlorprop. It is used as a herbicide for killing annual and broad leaf weeds. It has a role as an agrochemical, an EC 1.11.1.6 (catalase) inhibitor, a synthetic auxin and a phenoxy herbicide. It is a conjugate acid of a (R)-dichlorprop(1-). It is an enantiomer of a (S)-dichlorprop.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is A disaccharide that is D-glycopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-fucoside. Its functional parent is D-glucopyranose.  It is also related to or classified as alpha-L-fucoside . It is also related to or classified as glycosylglucose.
The molecule <smiles>CC[C@H](C)C(=O)OCCCC1=CC2=C(C(=C1)OC)OC(=C2)C3=CC4=C(C=C3)OCO4</smiles> is a fatty acid ester obtained by the formal condensation of (S)-2-methylbutyric acid with egonol. It has been isolated from the fruits of Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of benzodioxoles, a fatty acid ester and an aromatic ether. It derives from a (S)-2-methylbutyric acid and an egonol. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>C[C@@H]1CC[C@H]([C@H]2[C@]13[C@@H]2C(=C)CC3)C(C)C</smiles> is a tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has a role as a plant metabolite. It is a sesquiterpene and a carbotricyclic compound.
The molecule <smiles>CC1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)COC(=O)C(=O)O)C)O</smiles> is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 11beta,13-dihydrolactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and an oxo monocarboxylic acid. It derives from a lactucin and an oxalic acid.