mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(=O)CN(CP(O)(O)=O)CP(O)(O)=O</smiles> is A tertiary amino compound that consists of glycine bearing two N-phosphonomethyl substituents. It has the role of plant growth retardant. It is also related to or classified as glycine derivative, phosphonic acids, tertiary amino compound.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC3=CC=CC=C3C=C2)N</smiles> is an L-phenylalanine derivative that is the amide obtained by formal condensation of the carboxy group of L-phenylalanine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-phenylalanine derivative.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C(C(=O)OC)/C(=C/Cc2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C</smiles> is Lonijaposide H. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>CO[C@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1S,2R,3R,4S,5S,6R-isomer). It has the role of plant metabolite. It is also related to or classified as methyl myo-inositols.
The molecule <smiles>C/C=C(\\C)/CC/C=C(\\C)/C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O</smiles> is a naphthoquinone isolated from Rhinacanthus nasutus and has been shown to exhibit antiviral activity. It has a role as a metabolite, an antiviral agent and an antineoplastic agent. It is a carboxylic ester, an enol, an enoate ester and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>OC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> is an N-acylamino acid that consists of 6-aminohexanoic acid bearing an N-(3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. Its functional parent is 6-aminohexanoic acid. It is also related to or classified as organobromine compound . It is also related to or classified as N-acyl-amino acid, 2-nitrophenols.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)CC3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-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>C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O</smiles> is a fourteen-membered heterodetic cyclic peptide consisting of Cys, Cys, Glu, Tyr, Cys, Cys, Asn, Pro, Ala, Cys, Thr, Gly, Cys and Tyr residues joined in sequence and cyclised by three disulfide bonds: between Cys(1) and Cys(6), between Cys(2) and Cys(10), and between Cys(5) and Cys(13). Used for treatment of irritable bowel syndrome accompanied by constipation. It has a role as a guanylate cyclase 2C agonist.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](C)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide G. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@H]1O</smiles> is A derivative of scyllo-inositol where the 1- and 3-hydroxy groups are replaced by guanidino and amino groups respectively. Its functional parent is scyllo-inositol. It is also related to or classified as guanidines.
The molecule <smiles>C[C@H](C(=O)O)N</smiles> is the D-enantiomer of alanine. It has a role as a human metabolite, an EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor and an Escherichia coli metabolite. It is a D-alpha-amino acid and an alanine. It is a conjugate base of a D-alaninium. It is a conjugate acid of a D-alaninate. It is an enantiomer of a L-alanine. It is a tautomer of a D-alanine zwitterion.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)NCC(C)C)CO</smiles> is A 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an isobutylamino group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has the role of antiviral agent. Its functional parent is abacavir. It is also related to or classified as 2,6-diaminopurines.
The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(OC)C3)O2)O)C</smiles> is Aigialomycin A. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O(CC1=CC=C(OC)C=C1)C(=O)C</smiles> is 4-Methoxybenzyl acetate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)CCCCCNC(=O)Cc1cc(Br)c(O)c(c1)[N+]([O-])=O</smiles> is A univalent carboacyl group formed by loss of OH from the carboxy group of 6-[(3-bromo-4-hydroxy-5-nitrophenyl)acetamido]caproic acid. It is also related to or classified as univalent carboacyl group.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a cytosine.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> is Lonijaposide F. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3S,4S,5S,6S-isomer). It has the role of plant metabolite. It is also related to or classified as methyl myo-inositols.
The molecule <smiles>C1=CC(=C(C=C1CC(C(=O)O)N)C2=C(C=CC(=C2)CC(C(=O)O)N)O)O</smiles> is a biphenyl compound comprising two tyrosine residues linked at carbon-3 of their benzene rings. It has a role as a biomarker. It is a member of biphenyls, a tyrosine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CN1[C@H]2CC[C@@H]1C[C@H](O)C2</smiles> is A derivative of tropane having a hydroxy group at the 3-position. It has the role of mouse metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>[H]C(C)=CC([H])=CC(O)=O</smiles> is A hexadienoic acid with double bonds at C-2 and C-4; it has four geometrical isomers, of which the trans,trans-form is naturally occurring. It is a conjugate acid of sorbate.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hexadienoic acid, alpha,beta-unsaturated monocarboxylic acid, polyunsaturated fatty acid.
The molecule <smiles>[H]C(C(=O)C(Cl)C([O-])=O)=C(Cl)C([O-])=O</smiles> is an oxo dicarboxylate obtained by deprotonation of both carboxy groups of 2,5-dichloro-4-oxohex-2-enedioic acid. Its functional parent is 4-oxohex-2-enedioate. It is also related to or classified as oxo dicarboxylate.
The molecule <smiles>Oc1c(Br)cc(CC(=O)N=[N+]=[N-])cc1[N+]([O-])=O</smiles> is an azide carrying a (3-bromo-4-hydroxy-5-nitrophenyl)acetyl substituent. Its functional parent is phenylacetic acid. It is also related to or classified as azide . It is also related to or classified as bromobenzenes, 2-nitrophenols.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=NC=CS3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COCCOC)N</smiles> is a polyether that is a nine-membered polypropylene glycol terminated by an amino group at one end and a methoxyethyl termination at the other. A common crystallisation reagent. It is a polyether and a primary amino compound.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CC)c2)C([O-])=O)[C@H]1C=C)C(=O)OC</smiles> is Lonijaposide E. It has the role of metabolite. It is also related to or classified as terpene glycoside.
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)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer in which the ceramide N-acyl group is specified as octadecanoyl. It is a conjugate acid of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0)(2-).
The molecule <smiles>C(CCCCCCC[C@@H]([C@H](CCCCCCCC)O)O)(O)=O</smiles> is A 9,10-dihydroxyoctadecanoic acid diastereoisomer in which both stereocentres have S configuration. It is a conjugate acid of (S,S)-9,10-dihydroxyoctadecanoate. It is also related to or classified as 9,10-dihydroxyoctadecanoic acid .
The molecule <smiles>C1=C(C=C(C(=C1Cl)[O-])Cl)C(=O)O</smiles> is the conjugate base of 3,5-dichlorohydroxybenzoic acid. Comprising a 3,5-dihydroxybenzoic acid core with the carboxylic acid proton missing, giving a charge of -1. It derives from a benzoate. It is a conjugate base of a 3,5-dichloro-4-hydroxybenzoic acid.
The molecule <smiles>C(=O)(O)CC1=CC(=C(C(=C1)Br)O)[N+]([O-])=O</smiles> is A member of the class of phenylacetic acids in which the phenyl group is substituted by bromo, hydroxy, and nitro groups at position 3, 4, and 5 respectively. It is also related to or classified as phenylacetic acids, bromobenzenes, 2-nitrophenols.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CO</smiles> is A long-chain primary fatty alcohol that is the all-trans-isomer of undecaprenol.  It is also related to or classified as long-chain primary fatty alcohol . It is also related to or classified as undecaprenols.
The molecule <smiles>CC(C)C1=CC=C(C=C1)NC(=O)N</smiles> is a member of the class of phenylureas that is urea substituted by a p-cumenyl group at position 1. It is a metabolite of the herbicide isoproturon. It has a role as a marine xenobiotic metabolite.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](\C=C\c2cc(c[n+](CCCC(O)=O)c2)C([O-])=O)[C@H]1C=C)C(O)=O</smiles> is Lonijaposide D. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CN1C2=C(C(=O)N=C1N)NC=N2</smiles> is a 3-methylguanine that is 3,7-dihydro-6H-purin-6-one substituted by an amino group at position 2 and a methyl group at position 3. It is a tautomer of a 2-amino-3-methyl-3,9-dihydro-6H-purin-6-one and a 2-imino-3-methyl-1,2,3,9-tetrahydro-6H-purin-6-one.
The molecule <smiles>OC(=O)CS</smiles> is thioglycolic acid. It is a conjugate acid of thioglycolate(1-). It is also related to or classified as sulfur-containing carboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC</smiles> is a benzimidazole derivative that is used in combination with sofosbuvir (under the trade name Harvoni) for the treatment of chronic hepatitis C genotype 1 infection. It has a role as an antiviral drug and a hepatitis C protease inhibitor. It is a carbamate ester, a L-valine derivative, a bridged compound, a carboxamide, a benzimidazole, a member of fluorenes, an organofluorine compound, a member of imidazoles, a N-acylpyrrolidine and an azaspiro compound.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C([C@@H](C[C@@]2([H])OC(=O)C(O)=C2c2ccccc2)[C@H]1C=C)C(O)=O</smiles> is Loniphenyruviridoside D. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>C[C@@H](N)Cc1ccccc1</smiles> is A 1-phenylpropan-2-amine that has R configuration. It is also related to or classified as 1-phenylpropan-2-amine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the 1- and 2-acyl groups are specified as hexadecanoyl and 9-oxononanoyl respectively. It has a role as a Papio hamadryas metabolite and a human metabolite. It is an aldehyde and a 1,2-diacyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid and a 9-oxononanoic acid.
The molecule <smiles>[H]C(=O)\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is 14'-apo-beta-carotenal.  It is also related to or classified as enal . It is also related to or classified as carotenal.
The molecule <smiles>OC(=O)CCCC(=O)Nc1ccc(CP(O)(=O)Nc2ccc(cc2)[N+]([O-])=O)cc1</smiles> is A dicarboxylic acid monoamide obtained by formal condensation of the anilino group of P-(4-aminobenzyl)-N-(4-nitrophenyl)phosphonamidic acid with one of the carboxy groups of glutaric acid. It has the role of hapten. Its functional parent is 4-nitroaniline. Its functional parent is glutaric acid. It is also related to or classified as C-nitro compound, dicarboxylic acid monoamide, organic phosphoramidate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is (5S,6R,9R)-5-methoxy-3,6,9-trimethyl-14-[[4-oxanyl(oxo)methyl]amino]-2-oxo-N-[4-(trifluoromethyl)phenyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are both specified as hexadecanoyl (palmitoyl). It has a role as a mouse metabolite. It derives from a hexadecanoic acid. It is a tautomer of a 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@@H](C[C@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> is Loniphenyruviridoside C. It has the role of metabolite. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@@H]3CO[C@@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl</smiles> is a 1-(4-{[2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)-4-isopropylpiperazine in which positions 2 and 4 of the 1,3-dioxolane moiety have S and R configuration, respectively. It is an enantiomer of a (2R,4S)-terconazole.
The molecule <smiles>O(C=1C(O)=C(C=CC1O)C=C)C</smiles> is 4-ethenyl-2-methoxybenzene-1,3-diol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>COCCCC/C(=N\\OCCN)/C1=CC=C(C=C1)C(F)(F)F</smiles> is a 5-methoxyvalerophenone O-(2-aminoethyl)oxime and a member of (trifluoromethyl)benzenes. It has a role as an antidepressant, a serotonin uptake inhibitor and an anxiolytic drug. It derives from a (trifluoromethyl)benzene.
The molecule <smiles>[H][C@]1(CC[C@]2(C)C3=CC[C@@]4([H])C(C)(C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@@]12C)[C@@H](C)CCC=C(C)C</smiles> is A  tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has the role of plant metabolite. It is also related to or classified as tirucallane triterpenoid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-isoleucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a N-(fatty acyl)-L-isoleucine(1-). It is a conjugate base of a N-oleoyl-L-isoleucine.
The molecule <smiles>C1CN(C(SCC)=O)CCCC1</smiles> is A member of the class of azepanes that is azepane in which the nitrogen is substituted by an (ethylsulfanyl)carbonyl group, -C(=O)SEt. A thiocarbamate herbicide not approved for use in the U.S. or European Union, it is used control grass weeds in rice paddies. It has the role of antispermatogenic agent. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as monothiocarbamic ester, azepanes.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H]([C@H]([C@@H](C1)OC)O)O)C)C)CC(C)C</smiles> is Flavichalasine F. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC[C@H](C)C(=O)CC1CC1C/C=C\\C[C@H]([C@@H](CC)C(=O)O)O</smiles> is a class of mycolic acids characterized by the presence of a proximal cis C=C double bond followed by a cis-cyclopropyl group, a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain. It is a conjugate acid of a ketomycolate type-3 (XIII').
The molecule <smiles>[H]C(=O)Cc1sc[n+](Cc2cnc(C)nc2N)c1C</smiles> is A heteroarenecarbaldehyde that is thiamine(1+) in which the 2-hydroxyethyl group has been replaced by a 2-oxoethyl group. It is also related to or classified as vitamin B1, heteroarenecarbaldehyde.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CCC4=C5CC(C)(C)CC[C@]5(C)CC[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A pentacyclic triterpenoid that is oleanane which has a double bond between positions 13 and 18, and in which the hydrogen at the 3beta position is replaced by a hydroxy group.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCCCC3)C</smiles> is 1-[(4R,7S,8S)-5-[cyclohexyl(oxo)methyl]-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-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C2CC3C1(C3C2)C)C</smiles> is a monoterpene that is tricyclo[2.2.1.0(2,6)]heptane bearing a three additional methyl substituents (one at position 1 and two at position 7).
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1OC=C2C(=O)O[C@H](C[C@@]2([H])[C@H]1C=C)C(\c1ccccc1)=C(\O)C(O)=O</smiles> is Loniphenyruviridoside B, (rel)-. It has the role of metabolite. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C(CO)C(C(=O)O)N</smiles> is an alpha-amino acid that is glycine substituted at the alpha-position by a 2-hydroxyethyl group. It has a role as a metabolite. It is a conjugate acid of a homoserinate.
The molecule <smiles>CCCCCCCC[C@H](O)[C@H](CCCCCCCC(O)=O)OP(O)(O)=O</smiles> is an optically active 9-(phosphonooxy)-10-hydroxy derivative of stearic acid with (9S,10S)-configuration. Its functional parent is octadecanoic acid. It is a conjugate acid of (9S,10S)-10-hydroxy-9-(phosphonatooxy)octadecanoate. It is also related to or classified as hydroxyalkyl phosphate, carboxyalkyl phosphate.
The molecule <smiles>O\C(=C\C=C/C(=O)c1ccccc1O)C([O-])=O</smiles> is A 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. Its functional parent is sorbate. It is a conjugate acid of 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-). It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,8aR)-2,4a,7,7-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(=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)O)O</smiles> is an UDP-sugar. It has a role as an Escherichia coli metabolite. It is a conjugate acid of an UDP-beta-L-threo-pentopyranos-4-ulose(2-).
The molecule <smiles>[H][C@@]12C[C@@]([H])(OC=C1c1ccccc1)[C@@]1([H])[C@@H](OC=C(C(O)=O)[C@@]1([H])C2)O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Loniphenyruviridoside A, (rel)-. It has the role of metabolite. It is also related to or classified as glycoside .
The molecule <smiles>CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC</smiles> is a pyridoisoquinoline which was developed in response to the cardiovascular toxicity associated with emetine and results from the dehydrogenation of the heterotricylic ring of emetine. It is an antiprotozoal agent and displays antimalarial, antiamoebic, and antileishmanial properties. It has a role as an antiprotozoal drug, an antimalarial and an antileishmanial agent. It is a member of isoquinolines, an aromatic ether and a pyridoisoquinoline. It derives from a hydride of an emetan.
The molecule <smiles>O(C=1C=C(C=CC1O)/C=C/O)C</smiles> is 4-[(E)-2-hydroxyethenyl]-2-methoxyphenol. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a trisaccharide that is alpha-L-fucopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative.
The molecule <smiles>C[C@@H]1CCC([C@@H](CCC=O)[C@]1(C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)=C(C)C</smiles> is A triterpenoid and aldehyde that is 3-cyclohexylpropanal in which the cyclohexyl group is substituted by methyl groups at positions 2 and 3, by an (E,E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 2, and by a propan-2-ylidene group at position 6 (the 1S,2R,3R-enantiomer). It is also related to or classified as aldehyde . It is also related to or classified as triterpenoid .
The molecule <smiles>CC1CN(CCC1CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=CC5=CC[C@H](C[C@]56CC[C@]34O6)N(C)C)C)C</smiles> is a member of the class of cortistatins that is substituted by a dimethylamino group at the 3alpha position and a (2R)-4-(1,3-dimethylpiperidin-4-yl)butan-2-yl group at the 17 position, with double bonds at the 1-10 and 9-19 positions (the 3R,5R,17beta enantiomer).
The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate. It is a conjugate base of a 5alpha,9beta,10alpha-labda-8(20),13-dien-15-yl diphosphate.