mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O)O)O</smiles> is a prostaglandins E. It has a role as a human metabolite. It is a conjugate acid of a prostaglandin E3(1-).
The molecule <smiles>[H]C(=O)Nc1ccc(O)cc1C(=O)CC(N)C(O)=O</smiles> is A non-proteinogenic alpha-amino acid that is 5-hydroxykynurenine bearing an N-formyl substituent. It has the role of human metabolite. Its functional parent is N-formylkynurenine. Its functional parent is 5-hydroxykynurenine. It is also related to or classified as non-proteinogenic alpha-amino acid.
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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(\C=C\C(=O)NCCCN(CCCCNC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O</smiles> is A N(1),N(5),N(10)-triferuloyl spermidine in which the three double bonds adopt trans-configuration. Its functional parent is trans-ferulic acid. It is also related to or classified as N(1),N(5),N(10)-triferuloyl spermidine .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCCCOC</smiles> is a member of benzimidazoles, a sulfoxide and a member of pyridines. It has a role as an EC 3.6.3.10 (H(+)/K(+)-exchanging ATPase) inhibitor and an anti-ulcer drug. It is a conjugate acid of a rabeprazole(1-).
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCC/C=C/C(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (2E)-10-hydroxydec-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from an (E)-10-hydroxydec-2-enoic acid and an oscr#15.
The molecule <smiles>COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1</smiles> is bosentan. It has the role of antihypertensive agent. It has the role of endothelin receptor antagonist. It is also related to or classified as primary alcohol . It is also related to or classified as sulfonamide . It is also related to or classified as pyrimidines.
The molecule <smiles>C(O)(=O)/C=C/C=C/C/C=C/C(C)=O</smiles> is 9-oxo-2,4,5,7-decatetraenoic acid. It is also related to or classified as allenes . It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the L-stereoisomer of sorbopyranose. It is also related to or classified as L-sorbose . It is also related to or classified as sorbopyranose .
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)N)O</smiles> is a tripeptide composed of L-lysine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-lysine, a L-aspartic acid and a L-tyrosine.
The molecule <smiles>CC(C)CCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a phosphosphingolipid that is 15-methylhexadecasphinganine bearing a single phospho substituent at position 1. It derives from a 15-methylhexadecasphinganine. It is a conjugate acid of a 15-methylhexadecasphinganine 1-phosphate(1-).
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@@]3([C@]1(O)[C@H](O[C@@H](C3)CC(=O)O)CCC)O</smiles> is Frenolicin E. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>[Be]</smiles> is alkaline earth metal atom with atomic number 4. It has the role of carcinogenic agent. It has the role of epitope. It has the role of adjuvant. It is also related to or classified as alkaline earth metal atom, metal allergen.
The molecule <smiles>CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O</smiles> is N-[2-(3,4-dihydroxyphenyl)ethyl]-9-octadecenamide. Its functional parent is dopamine. It is also related to or classified as secondary carboxamide .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@@H](O)[C@@H]2O)Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is an apigenin derivative having an alpha-(1->2)-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has the role of metabolite. Its functional parent is apigenin. It is also related to or classified as neohesperidoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(COP(=O)(O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-monolysocardiolipin in which the remaining phosphatidyl acyl groups at positions 1, 2 and 2' are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2,2'-trilinoleoyl-1'-monolysocardiolipin(2-).
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glucotriose that is beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->6)-beta-D-Glcp and a beta-maltose.
The molecule <smiles>C[C@@]12[C@H]3[C@H]4[C@H]([C@@H]([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O</smiles> is an organic heteropentacyclic compound that is picrotoxinin in which the olefinic double bond has undergone addition of water to give the corresponding tertiary alcohol. It is the less toxic component of picrotoxin, lacking GABA activity. It has a role as a plant metabolite. It is an organic heteropentacyclic compound, an epoxide, a tertiary alcohol, a gamma-lactone, a diol and a picrotoxane sesquiterpenoid. It derives from a picrotoxinin.
The molecule <smiles>C[C@H]([NH2+]CCC[C@H]([NH3+])C([O-])=O)C([O-])=O</smiles> is dizwitterionic form of N(5)-(L-1-carboxyethyl)-L-ornithine having anionic carboxy groups and cationic amino groups; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)NC(=O)C)=O</smiles> is an organophosphate oxoanion resulting from the removal of both protons from the phosphate group of N-acetyl-D-mannosamine 6-phosphate. It has the role of human metabolite. It is also related to or classified as N-acyl-D-mannosamine 6-phosphate(2-) .
The molecule <smiles>O=C(CCCC(O)=O)/C=C/C=C\CCCCCCCCC</smiles> is an octadecanoid that is (6E,8Z)-octadecadienoic acid carrying an additional oxo substituent at position 5. It has the role of human metabolite.   It is also related to or classified as enone .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, octadecanoid, oxo fatty acid.
The molecule <smiles>CC(=C)[C@H]1CCC(CO)=CC1</smiles> is A perillyl alcohol in which the chiral centre has S configuration. It is also related to or classified as perillyl alcohol .
The molecule <smiles>CC/C=C\\CC/C=C/C=O</smiles> is an enal that is (2E,6Z)-nona-2,6-diene substituted by an oxo group at position 1. It has a role as a plant metabolite. It is an enal and a trans-2,3-unsaturated fatty aldehyde.
The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(OC)C=C(O)C=C3C2)CCC</smiles> is Penicitor A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O[C@H]1[C@@H]2C=C[C@H]([C@@H](CC)C)[C@@]([C@H]2[C@H](C)C[C@H]1O)(C(=O)CCO)C)/C=C(/CC(=O)OC)\C</smiles> is Tandyukisin B. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1Oc2ccccc2CC1c1ccccc1</smiles> is the simplest member of the class of isoflavans that is chromane substituted by a phenyl substituent at position 3. It is also related to or classified as isoflavans .
The molecule <smiles>CC1=CC(=O)[C@@H](C1(C)C)CC(=O)[O-]</smiles> is a 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-2-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetic acid.
The molecule <smiles>CC(N)CN</smiles> is A diamine that is propane substituted by amino groups at positions 1 and 2. Propylenediamine is commonly used as a bidentate ligand in the formation of coordination complexes. It has the role of ligand. It is also related to or classified as diamine .
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O</smiles> is a beta-D-glucosiduronate resulting from the deprotonation of the carboxy group of 4-methylumbelliferone beta-D-glucuronide. The major species at pH 7.3. It is a monocarboxylic acid anion and a beta-D-glucosiduronate. It is a conjugate base of a 4-methylumbelliferone beta-D-glucuronide.
The molecule <smiles>O=C1C=2C(C=C(/C=C/C)N(C2)C(C(=O)O)CCC(=O)O)=CC=3C1(OC(=O)C3C(=O)CCCCC)C</smiles> is Water-soluble monascus-pigment 7. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an L-rhamnopyranose having alpha-configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as L-rhamnopyranose .
The molecule <smiles>C1(=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O)C(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is 1,4-dihydroxy-2-naphthoate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>OC(=O)C(=O)c1cccc(c1)C(O)=O</smiles> is 3-oxalobenzoic acid. Its functional parent is benzoic acid. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>O=C(CCCC(O)=O)/C=C/C=C\C=C\[C@H](C/C=C\CCCCC)O</smiles> is an icosanoid that is (6E,8Z,10E,14Z)-icosatetraenoic acid substituted at positions 5 and 12 by oxo and hydroxy groups respectively. It has the role of human blood serum metabolite.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as enone . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)[O-])/C)O)(C)C</smiles> is an abscisic acid anion derived from (+)-abscisic acid. It is a 2-cis-abscisate and an apo carotenoid sesquiterpenoid. It is a conjugate base of a (+)-abscisic acid.
The molecule <smiles>CC1OC2(N(C1)CC(NC=3C2=CC(=CC3)Cl)=O)C4=CC=CC=C4</smiles> is Oxazolam. It is also related to or classified as hemiaminal ether . It is also related to or classified as organic molecular entity.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@H]1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined by a (1->3) glycosidic bond. Its functional parent is D-mannopyranose. It is also related to or classified as partially-defined glycan, glycosylmannose.
The molecule <smiles>C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)O</smiles> is A 4-hydroxy-3-(3-oxo-1-phenylbutyl)-2H-1-benzopyran-2-one that has (S)-configuration (the racemate is warfarin, an anticoagulant drug and rodenticide). It is a conjugate acid of (S)-warfarin(1-). It is also related to or classified as 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one .
The molecule <smiles>O(CC=1C=C(C=CC1)C)C(=O)C</smiles> is (3-Methylphenyl)methyl acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Glcp-(1->2)-{beta-D-Xylp-(1->2)-{beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->4)]-beta-D-Glcp-(1->3)}-beta-D-Glcp-(1->4)}-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a heptasaccharide derivative, a bridged compound, a cyclic ether, a secondary alcohol, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@H]1C(OC=C2C)O</smiles> is a cyclopentapyran that is (4aR,7aS)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by methyl groups (the 4aR,7S,7aS)-diastereomer. It has a role as a pheromone and a plant metabolite. It is a cyclopentapyran, an iridoid monoterpenoid and a lactol.
The molecule <smiles>NC1=NC2=C(N=CN2[C@@H]2C[C@H](COP([O-])([O-])=O)C=C2)C(=O)N1</smiles> is an organophosphate oxoanion that is the dianion of carbovir monophosphate, arising from deprotonation of the monophosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-arachidonoylglycerone 3-phosphate.
The molecule <smiles>OC(\C=C/C([O-])=O)=C\C([O-])=O</smiles> is dicarboxylate anion of 3-hydroxy-cis,cis-muconic acid; major species at pH 7.3. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>O=C1N2[C@@](OC(C(=C)C)(C)C)(C(=O)NC1=CC=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is 9xi-O-2(2,3-dimethylbut-3-enyl)brevianamide Q. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC[C@]1(C)CCc2c(C)c(O)cc(C)c2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by methyl groups at positions 2, 5 and 8 and a farnesyl chain at position 2. It has been isolated from various cultivars of wheat. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite.  It is also related to or classified as tocotrienol . It is also related to or classified as vitamin E.
The molecule <smiles>C1CN(C(=N[N+](=O)[O-])N1)CC2=CN=C(C=C2)Cl</smiles> is an imidazolidine that is N-nitroimidazolidin-2-imine bearing a (6-chloro-3-pyridinyl)methyl substituent at position 1. It has a role as a nicotinic acetylcholine receptor agonist, a neonicotinoid insectide, a xenobiotic, an environmental contaminant and a genotoxin. It is a member of imidazolidines and a monochloropyridine. It derives from a 2-chloropyridine.
The molecule <smiles>NC(=O)CCCC([O-])=O</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of glutaramic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCC(/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a HETE anion that is the conjugate base of 16-HETE, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16-HETE.
The molecule <smiles>[H][C@]12C[C@]34CCO[C@@]3([H])CCN3CC[C@@]5(c6cccc(OC)c6N6C[C@@]7(C1)[C@@]([H])(O[C@]256)N1CC[C@@]25C(Nc6ccccc26)=C(C[C@@]2(CCO[C@@]72[H])[C@]15[H])C(=O)OC)[C@]43[H]</smiles> is A polycyclic indole alkaloid that is obtained from the root bark of Voacanga africana. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as spiro compound, aromatic ether, bridged compound, organic heteropolycyclic compound, indole alkaloid.
The molecule <smiles>NC(CC(O)=O)CC(O)=O</smiles> is A 1,5-dicarboxylic acid compound having a 3-amino substituent. It has been isolated from the extracts of the algae, Chondria armata. It has the role of marine metabolite. It has the role of algal metabolite. Its functional parent is glutaric acid. It is a conjugate acid of isoglutamate(1-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C=12C(=CC(=CC1)Cl)NC(NC2=O)=C(C(C=3C=CC(=CC3Cl)Cl)=O)C#N</smiles> is A member of the class of quinazolines that functions as a ATPase motor cytoplasmic dynein inhibitor. It has the role of ATPase motor cytoplasmic dynein inhibitor. It is also related to or classified as nitrile . It is also related to or classified as dichlorobenzene .  It is also related to or classified as enone . It is also related to or classified as quinazolines.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C</smiles> is a pentacyclic triterpenoid that is lup-20(29)-ene substituted by hydroxy groups at positions 1 and 3 respectively (the 1beta,3alpha-stereoisomer). It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of a lupane.
The molecule <smiles>CC(C)=CCC1=CC(=O)C=CC1=O</smiles> is A member of the class of 1,4-benzoquinones that is 1,4-benzoquinone in which the hydrogen at position 2 has been replaced by a prenyl group. Its functional parent is 1,4-benzoquinone. It is also related to or classified as 1,4-benzoquinones .
The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)O)\C)C=C2)C</smiles> is Bilain A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O(CC=1C(=CC=CC1)C)C(=O)C</smiles> is 2-Methylbenzyl alcohol acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC1=CC(=CC(=C1Cl)C)O</smiles> is a member of the class of phenols that is 3,5-xylenol which is substituted at position 4 by chlorine. It is bactericidal against most Gram-positive bacteria but less effective against Staphylococci and Gram-negative bacteria, and often inactive against Pseudomonas species. It is ineffective against bacterial spores. It has a role as an antiseptic drug, a disinfectant and a molluscicide. It is a member of phenols and a member of monochlorobenzenes. It derives from a 3,5-xylenol.
The molecule <smiles>C(C(=O)C(C(=O)[O-])N)OP(=O)([O-])[O-]</smiles> is trianion of 2-amino-3-oxo-4-(phosphonooxy)butanoic acid arising from deprotonation of carboxylic acid and phosphate functions; major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a 2-amino-3-oxo-4-(phosphonooxy)butanoic acid.
The molecule <smiles>CC1=CC=C(C=C1)/C(=C\\CN2CCCC2)/C3=CC=CC=N3.O.Cl</smiles> is a hydrate that is the monohydrate form of triprolidine hydrochloride. A sedating antihistamine, it is used for the symptomatic relief of uticaria, rhinitis, and various pruritic skin disorders. It has a role as a H1-receptor antagonist. It contains a triprolidine hydrochloride (anh.).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\COP([O-])(=O)OP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the trianion obtained by removal of the three protons from the diphosphate group of 2-trans,6-trans-farnesyl diphosphate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C1C2=C(O)C=3C(=C(O)C=C(C3)C)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is Sharkquinone. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC1CCCCC1NC(=S)NC(=O)C2=CC=CC=C2Br</smiles> is 2-bromo-N-[[(2-methylcyclohexyl)amino]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O[C@@H](CCCCC)/C=C/C=C\C/C=C\C=C\C(=O)CCCC(O)=O</smiles> is an icosanoid that is (6E,8Z,11Z,13E)-icosatetraenoic acid substituted at positions 5 and 15 by oxo and hydroxy groups respectively. It has the role of human xenobiotic metabolite. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as enone . It is also related to or classified as hydroxy polyunsaturated fatty acid, oxo fatty acid.
The molecule <smiles>OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O</smiles> is A D-sorbopyranose with an alpha-configuration at the anomeric center. It is also related to or classified as D-sorbopyranose .
The molecule <smiles>[C@H]([C@@H](C(=O)[O-])O)(C(=O)O)O</smiles> is a tartrate(1-). It is a conjugate base of a D-tartaric acid. It is a conjugate acid of a D-tartrate(2-). It is an enantiomer of a L-tartrate(1-).
The molecule <smiles>[Be+]</smiles> is beryllium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as beryllium cation.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N</smiles> is 2-chloro-4-nitrobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[Kr]</smiles> is krypton atom. It has the role of NMR chemical shift reference compound. It is also related to or classified as noble gas atom, p-block element atom.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@H]([C@@H]2O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O[C@@H]4O[C@@H]([C@H]([C@@H]4O)O)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H](O)[C@@H](O)[C@H](O8)CSC)O)O)O)CO</smiles> is an octasaccharide derivative composed of a 5-deoxy-5-(methylsulfanyl)xylofuranose, three mannopyranose and four arabinofuranose residues in an alpha(1->4), alpha(1->2), alpha(1->2), alpha(1->5), beta(1->2), alpha(1->5) and alpha(1->5) linear sequence. It is also related to or classified as octasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a C85 alpha-mycolic acid produced by Mycobacterium tuberculosis having a C58 meromycolic chain with one cis cyclopropyl function, one methoxy function and one methyl subsituent, and a saturated C24 alpha-branch. It has a role as a bacterial metabolite and an allergen. It is a mycolic acid and a hydroxy fatty acid.