mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCN1CCCc2cc3c(Oc4cc5=[N+](CC)CCCc5cc4=C3c3ccc(cc3C(O)=O)C(O)=O)cc12</smiles> is the meta-isomer of ATTO 565 cation. It has the role of fluorochrome. It is also related to or classified as dicarboxylic acid, xanthene dye, organic heteropentacyclic compound.
The molecule <smiles>ONC(=O)c1ccccc1O</smiles> is A hydroxamic acid that is N-hydroxybenzamide carrying a phenolic hydroxy group at position 2. It has the role of antibacterial drug. It has the role of trypanocidal drug. It has the role of EC 3.5.1.5 (urease) inhibitor. It has the role of EC 1.11.2.2 (myeloperoxidase) inhibitor.  It is also related to or classified as phenols . It is also related to or classified as hydroxamic acid.
The molecule <smiles>[NH3+][C@@H](CS[C@H](\C=C\C=C\C=C/C\C=C/CCCCCO)[C@@H](O)CCCC([O-])=O)C([O-])=O</smiles> is conjugate base of 20-hydroxy-leukotriene E4. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>C1(CO)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. Its functional parent is (S)-beta-macrocarpene. It is also related to or classified as primary allylic alcohol . It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCN1CCCC[C@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (S)-(-)-enantiomer of bupivacaine. It has a role as a local anaesthetic, an adrenergic antagonist, an amphiphile, an EC 3.1.1.8 (cholinesterase) inhibitor and an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is a conjugate base of a levobupivacaine(1+). It is an enantiomer of a dextrobupivacaine.
The molecule <smiles>CCC(C)c1ccccc1</smiles> is an alkylbenzene that is benzene substituted by a butan-2-yl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>CC1=C(C(=CC=C1)/C=C/C(=O)C(=O)O)O</smiles> is an 2-oxo monocarboxylic acid consisting of pyruvic acid having a 2-hydroxy-3-methylbenzylidene group at the 3-position. It derives from a pyruvic acid.
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)CC4=CC=NC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-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>O=C1C(C(=O)N)=CN(CCO)C(=C1)CC2=CC=CC=C2</smiles> is Pestalamide C. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar compound having 2-acetamido-2,6-dideoxy-beta-D-xylo-hexopyranosyl-4-ulose as the sugar residue. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-2-acetamido-4-dehydro-2,6-dideoxy-beta-D-glucose(2-).
The molecule <smiles>CC(C1CCC([C@]12CCC3(C4CCC(C4C23)C)C)=C)C</smiles> is A diterpene that is produced by a diterpene synthase from Aspergillus luchuensis. It has the role of fungal metabolite.  It is also related to or classified as diterpene . It is also related to or classified as organic tetracyclic compound, polycyclic olefin.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])N</smiles> is a dicarboxylic acid dianion which results from the removal of a proton from each of the carboxylic acid groups of N-(4-aminobenzoyl)-L-glutamic acid. It is a conjugate base of a N-(4-aminobenzoyl)-L-glutamic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of 3-oxooctadecanoyl-CoA; major species at pH 7.3. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxooctadecanoyl-CoA.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC(O)CCC=CCC=CCC=CCCCCC</smiles> is (3S,6Z,9Z,12Z)-3-hydroxyoctadecatrienoyl-CoA(4-). It is also related to or classified as long-chain (3S)-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>OC(=O)C1=CC=C(N1)C(=O)NC1=C(O)C2=CC=C(O)C=C2OC1=O</smiles> is an aminocoumarin resulting from the formal condensation of one of the carboxy groups of pyrrole-2,5-dicarboxylic acid with the amino group of 3-amino-4,7-dihydroxycoumarin. It is a natural product isolated from Catenulispora acidiphila that doesn't exhibit an antimicrobial activity contrary to most aminocoumarins. It has the role of bacterial metabolite. Its functional parent is 3-amino-4,7-dihydroxycoumarin. Its functional parent is pyrrole-2,5-dicarboxylic acid. It is also related to or classified as diol . It is also related to or classified as pyrrolecarboxylic acid, dicarboxylic acid monoamide, hydroxycoumarin, pyrrolecarboxamide, aminocoumarin, monocarboxylic acid.
The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CC1=NC2=C(C=NN2C2=CC=CC=C2Cl)C(=O)N1)C(F)(F)F</smiles> is A member of the class of pyrazolopyrimidines that is 4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidine substituted by 2-chlorophenyl, oxo, and (2R)-3,3,3-trifluoro-2-methylpropyl groups at positions 1, 4 and 6, respectively. It is a potent and selective inhibitor of phosphodiesterase 9 (PDE9), currently in pre-clinical development for the treatment of Alzheimer's disease. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of neuroprotective agent. It has the role of nootropic agent. It has the role of apoptosis inducer. It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazolopyrimidine, monochlorobenzenes.
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl</smiles> is 1,3-Dimethylxanthine in which the hydrogen at position 8 is substituted by chlorine. It has a role as a central nervous system stimulant. It is a member of purines and an organochlorine compound. It is a conjugate acid of an 8-chlorotheophylline(1-).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCCCCC=CCC=CCC=CCC</smiles> is (2E,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC1=C(C=CC2=C1OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)O)C</smiles> is a member of the class of pterocarpans that is (6aS,11aS)-3,6a,9-trihydroxypterocarpan in which the hydrogen atom at position 4 is substituted by a 3-methylbut-2-en-1-yl group. It is a member of pterocarpans, a member of phenols and a tertiary alcohol. It derives from a 3,6,9-trihydroxypterocarpan.
The molecule <smiles>CCN1c2cc3Oc4cc5=[N+](CC)C(C)(C)C=Cc5cc4=C(c3cc2C(C)=CC1(C)C)c1cc(ccc1C(O)=O)C(O)=O</smiles> is the para-isomer of ATTO 590 cation. It has the role of fluorochrome. It is also related to or classified as organic cation, dicarboxylic acid, xanthene dye, organic heteropentacyclic compound.
The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)CN5CC(C5)(CO)CO</smiles> is A diol resulting from hydrolysis of the oxetane ring of AZD1979. Its functional parent is AZD1979. It is also related to or classified as tertiary carboxamide . It is also related to or classified as diol . It is also related to or classified as aromatic ether, oxadiazole, N-acylazetidine.
The molecule <smiles>[H][Si]([H])([H])O</smiles> is the simplest silanol, consisting of a single silicon atom covalently bouund to three hydrogens and a hydroxy group. It is also related to or classified as silanols .
The molecule <smiles>S1C(C(NC(=O)[C@@H](N)C)C1(C)C)(C)C</smiles> is N-(2,2,4,4-Tetramethyl-3-thietanyl)alaninamide. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>C[C@@H](NCCC1=CC=C(O)C=C1)[C@@H](O)C1=CC=C(O)C=C1</smiles> is A 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol that has (1S,2R)-configuration. It is also related to or classified as 4-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol .
The molecule <smiles>P(O)(O)(=O)/N=C\1/N(CC(=O)N1)C</smiles> is fosfocreatinine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C(=O)OCC)C(C)O</smiles> is the fatty acid ethyl ester of  3-hydroxybutyric acid. It has the role of metabolite. Its functional parent is 3-hydroxybutyric acid. It is also related to or classified as fatty acid ethyl ester .
The molecule <smiles>CCC1=CC=C(S1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 5-ethyl-2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)[C@H]([C@H]1CCCCN1)C2=CC=CC=C2</smiles> is a methyl phenyl(piperidin-2-yl)acetate that has S configuration alpha to the carbonyl group and R configuration at the stereocentre bearing the nitrogen. It is an enantiomer of a methyl (R)-phenyl[(S)-piperidin-2-yl]acetate.
The molecule <smiles>C(=O)([O-])C(CC(=O)NCCCC[NH2+]CCC[NH3+])(CC(=O)[O-])O</smiles> is major species at pH 7.3. Its functional parent is citrate(3-). Its functional parent is spermidine(3+). It is also related to or classified as zwitterion .
The molecule <smiles>C1(CN(C1)C(C=2OC(=NN2)C3=CC=C(C=C3)OC)=O)OC4=CC=C(C=C4)C[NH+]5CC6(C5)COC6</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of AZD1979.  A melanin concentrating hormone receptor 1 (MCHr1) antagonist. It has the role of melanin-concentrating hormone receptor antagonist. It is a conjugate acid of AZD1979. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1C(C=CC2=CC=CC=C12)C1=CC=CC=C1</smiles> is A member of the class of chromenes that is 2H-chromene substituted by a phenyl group at position 2. It is a metabolite of flavanone found in rat urine. It has the role of xenobiotic metabolite. It has the role of rat metabolite. It is also related to or classified as benzenes, chromenes.
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)NCCC5=CC=NC=C5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(4-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-(2-pyridin-4-ylethyl)-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>C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)C=C(C)C</smiles> is a bicyclic sesquiterpene that is 2,4,5,6,7,7a-hexahydro-1H-indene substituted at positions 3 and 7 by methyl groups and at position 4 by a 3,3-dimethylallyl group (the 4S,7R,7aR-stereoisomer). It has a role as a metabolite. It is a sesquiterpene and a carbobicyclic compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2CO)OC[C@H]3O[C@H]([C@@H]([C@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)O[C@@H]5[C@H]([C@H](O[C@@H]([C@@H]5O)CO)O[C@@H]6[C@@H]([C@H]([C@@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H](C(O[C@@H]7CO)O)O)O)O)O)O)NC(=O)C)O[C@@H]8O[C@H]([C@H]([C@H]([C@@H]8O)O)O)C</smiles> is A branched amino octasaccharide comprising a linear hexasaccharide of beta-D-galactose, N-acetyl-beta-D-glucosamine, N-acetyl-beta-D-galactosamine, alpha-D-galactose, beta-D-galactose and D-glucose residues linked sequentially (1->4), (1->6), (1->3), (1->4) and (1->4), to the GlcNac and GalNAc residues of which are also (1->3) linked alpha-L-galactose and beta-D-galactose residues respectively. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O</smiles> is a xylonic acid with D configuration. It is a conjugate acid of a D-xylonate. It is an enantiomer of a L-xylonic acid.
The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1ccco1)C(O)=O</smiles> is A 3-(carbamoyloxymethyl)cephalosporin compound having a 7-(2Z)-2-(furan-2-yl)-2-(methoxyimino)acetamido side chain. It has the role of drug allergen.   It is also related to or classified as oxime O-ether . It is also related to or classified as furans, 3-(carbamoyloxymethyl)cephalosporin.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC([C@@H](CO)O)[C@H](CO)O)O)O)O</smiles> is a alpha-L-rhamnoside consisting of D-ribitol having an alpha-L-rhamnosyl residue attached at the 3-position. It has a role as a hapten. It derives from a ribitol.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@H]([C@H](O1)C(N[C@H](C(=O)O)CCCCN)=O)O)O)O)O</smiles> is an L-lysine derivative arising from amide formation between N-2 of L-lysine and the carboxy group of alpha-D-galactopyranuronic acid. It has the role of epitope. It is also related to or classified as L-lysine derivative.
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(C([O-])=O)C(=O)C([O-])=O</smiles> is an oxo dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-oxosuccinic acid; major species at pH 7.3.  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(=O)C(C)CCCCCCCCCCCCCCCCCC)O)C(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of keto mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a mycolate, a branched-chain fatty acid anion, a very long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of a keto mycolic acid.
The molecule <smiles>C(CN)C(C[C@@H](C(=O)O)N)O</smiles> is a hydroxy-L-lysine that is L-lysine carrying a hydroxy substituent at position 4. It is a hydroxy-L-lysine, a non-proteinogenic L-alpha-amino acid and a 4-hydroxylysine. It is a conjugate base of a 4-hydroxy-L-lysine(1+).
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> is A mogroside that is mogrol in which the hydroxyl hydrogen at position 3 has been replaced by a beta-D-glucosyl residue. It has the role of plant metabolite. Its functional parent is mogrol.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside, monosaccharide derivative.
The molecule <smiles>C1CC(C1)CNC[C@H]2[C@H]([C@H](N2C(=O)CC3=CN=CC=C3)CO)C4=CC=CC=C4</smiles> is 1-[(2R,3R,4S)-2-[(cyclobutylmethylamino)methyl]-4-(hydroxymethyl)-3-phenyl-1-azetidinyl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@]1(C)O[C@]2(O)N([C@@H](Cc3ccccc3)C(=O)N3CCC[C@@]23[H])C1=O</smiles> is ergotamine in which a single bond replaces the double bond between positions 9 and 10. A semisynthetic ergot alkaloid with weaker oxytocic and vasoconstrictor properties than ergotamine, it is used (as the methanesulfonic or tartaric acid salts) for the treatment of migraine and orthostatic hypotension. It has the role of non-narcotic analgesic. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. It has the role of dopamine agonist. It has the role of sympatholytic agent. It is also related to or classified as ergot alkaloid, semisynthetic derivative.
The molecule <smiles>C[Ge](C)(C)C</smiles> is an organogermanium compound that is germanium which carries four methyl groups. It has the role of NMR chemical shift reference compound. It is also related to or classified as organogermanium compound.
The molecule <smiles>[As-](F)(F)(F)(F)(F)F.[Na+]</smiles> is Sodium hexafluoroarsenate. It has the role of NMR chemical shift reference compound. It is also related to or classified as inorganic sodium salt, inorganic molecular entity.
The molecule <smiles>NC(Cc1c[nH]c2ccc(O)cc12)C(O)=O</smiles> is A tryptophan derivative that is tryptophan substituted by a hydroxy group at position 5. It has the role of neurotransmitter. It has the role of human metabolite. It is also related to or classified as hydroxytryptophan.
The molecule <smiles>CC(=O)NC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+])[NH3+])[NH3+])O)O</smiles> is a quadruply-charged ammonium ion arising from protonation of the four free amino groups of N(6')-acetylkanamycin; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a N(6')-acetylkanamycin B.
The molecule <smiles>CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2</smiles> is an aromatic ether having phenyl and 2-methylsulfonamido-5-nitrophenyl as the two aryl groups. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a C-nitro compound, a sulfonamide and an aromatic ether. It derives from a nitrobenzene.
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])([C@@H](C[C@]2(C)[C@](CC1)([C@@H](CC[C@H](C(C)(C)O)O)C)[H])O)C)[H]</smiles> is A tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has the role of antineoplastic agent. Its functional parent is cucurbitadienol. It is also related to or classified as tetracyclic triterpenoid, hydroxy seco-steroid.
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)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=12C(=O)NC(N)=NC1N[C@]3([C@@](N2)(C4=C([C@@H](COP(=O)(OP(=O)(OC[C@@H]5[C@H]([C@H]([C@H](N6C=7N=CN=C(C7N=C6)N)O5)O)O)[O-])[O-])O3)S[Mo-2](S4)(=O)(=O)=O)[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as Mo-molybdopterin cofactor, organophosphate oxoanion.
The molecule <smiles>O=[N+]([O-])/C(=C(/C=C/C=C\C=C(/C(O)C(C(=O)NC/C=C/C=C/C(O)C(CC(OC)C1(O)C2(N(C)C(C1C)=O)C(=O)OC2C)C)(C)C)\C)\C)/C</smiles> is Lajollamycin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(OC=2C(=CC(=C(O)C2)C(=O)C(O)C(O)C3=CC(CC=C(C)C)=C(O)C=C3)CC=C(C)C)C(O)C(O)C(O)C1C(O)=O</smiles> is 6-(4-{2,3-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]propanoyl}-5-hydroxy-2-(3-methylbut-2-en-1-yl)phenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a beta-D-tyvelosyl residue attached at the 3-position and with the anomeric hydroxy group replaced by methoxy. It has a role as an epitope. It is a methyl glycoside and an amino disaccharide.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NC1=CC=CC=C1</smiles> is the fatty amide resulting from the formal condensation of oleic acid and aniline. It is an anilide and a fatty amide. It derives from an oleic acid.
The molecule <smiles>[C@@]12(C)[C@]3([C@]([C@@]4(CC[C@@H](C(C4=CC3)(C)C)O)[H])(C(C[C@]2(C)[C@](CC1)([C@@H](CCC=C(C)C)C)[H])=O)C)[H]</smiles> is A tetracyclic triterpenoid that is cucurbitadienol in which the methylene hydrogens at position 11 have been replaced by an oxo group. It has the role of plant metabolite. Its functional parent is cucurbitadienol.  It is also related to or classified as secondary alcohol . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC(=O)C)CC2=CC=CC=C2)C)/C)=O)CCCN=C(N)N)C</smiles> is [Asp3, ADMAdda5, Dhb7] microcystin RR. It is also related to or classified as peptide .
The molecule <smiles>C1CCC(CC1)NC(=O)N2CC3(C2)[C@H]([C@H](N3S(=O)(=O)CC4=CC=CC=C4)CO)C5=CC=CC=C5</smiles> is (2S,3S)-N-cyclohexyl-2-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O[C@@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H](C(O[C@@H]5CO)O)O)O)O)O)O)NC(=O)C</smiles> is A linear amino pentasaccharide comprising D-glucose at the reducing end with a beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, amino pentasaccharide.