mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC)[C@@H](C)CO</smiles> is N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CC=NC(C1)C(=O)O</smiles> is a tetrahydropyridine that is 2,3,4,5-tetrahydropyridine having a carboxy group at the 2-position. It has a role as a mammalian metabolite. It is a monocarboxylic acid and a tetrahydropyridine. It is a conjugate acid of a 1-piperideine-6-carboxylate. It derives from a hydride of a 1-piperideine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4R,7S,8S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=CC(=C1O)C3=C(C=CC(=C3)CC[C@H](CCCC2)O)O</smiles> is a cyclic ketone isolated from the extract of the seed husks of walnuts Juglans regia and has been shown to exhibit cytotoxic activity against human hepatoma cells. It has a role as a metabolite and an antineoplastic agent. It is an organic molecular entity, a member of methoxybenzenes, a member of phenols and a secondary alcohol.
The molecule <smiles>C[C@H]1C(=O)N(CC[C@H]2CC[C@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-40815. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1OC(O)C[C@H](O)[C@@H]1CCCCCCC(O)=O</smiles> is A thromboxane B that is thromboxane B2 in which the double bond at position 5-6 has been reduced to a single bond.  It is also related to or classified as thromboxanes B . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C1[C@@H](CN[C@@H]1C(=O)O)O</smiles> is l-Proline in which a hydrogen at the 4-position of the pyrrolidine ring is substituted by a hydroxy group (S-configuration). It has a role as a metabolite. It is a non-proteinogenic L-alpha-amino acid and a 4-hydroxyproline. It is a tautomer of a cis-4-hydroxy-L-proline zwitterion.
The molecule <smiles>COC1=CC(=C(C=C1C2=COC3=CC(=C(C=C3C2=O)OC)[O-])OC)OC</smiles> is a flavonoid oxoanion that is the conjugate base of dalnigrein, obtained by deprotonation of the 7-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a dalnigrein.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=C4C(=CC=C3)OCCCO4)[C@@H](C)CO</smiles> is (8R,9S)-9-[[3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-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]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7R,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[NH2+][C@@H]([C@H]1O)C(=O)[O-]</smiles> is zwitterionic form of trans-3-hydroxy-L-proline resulting from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a trans-3-hydroxy-L-proline.
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)C=4C=C(C(O)=C(C4)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is also related to or classified as oxonium betaine.
The molecule <smiles>CCCCCCCCCC#C</smiles> is a terminal acetylenic compound that is undecane carrying a triple bond at position1. It has a role as a metabolite. It is a terminal acetylenic compound and an alkyne.
The molecule <smiles>CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C</smiles> is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A 29-amino acid peptide hormone consisting of His, Ser, Gln, Gly, Thr, Phe, Thr, Ser, Asp, Tyr, Ser, Lys, Tyr, Leu, Asp, Ser, Arg, Arg, Ala, Gln, Asp, Phe, Val, Gln, Trp, Leu, Met, Asn and Thr residues joined in sequence. It is also related to or classified as peptide hormone.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(=O)N)C(=O)NCCNC3=CC=CC4=C3C=CC=C4S(=O)(=O)O</smiles> is a dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus. It is a dipeptide, a member of indoles and an arenesulfonic acid.
The molecule <smiles>CCC(=O)N(C1CCN(CCc2cccs2)CC1C)c1ccccc1</smiles> is A piperidine compound having a (2-thienyl)ethyl substituent at the 1-position, a methyl group at the 3-position and an N-phenylpropanamido group at the 4-position. It has the role of opioid analgesic. It is also related to or classified as anilide .   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, thiophenes.
The molecule <smiles>OC1C(O)C(=CC=C1Cl)C(c1ccc(Cl)cc1)C(Cl)(Cl)Cl</smiles> is the cyclohexadienediol formed by dearomatization of 2,3-dihydroxy-DDT by reduction at the C(2) and C(3) positions. Its functional parent is 2,3-dihydroxy-DDT. It is also related to or classified as cyclohexadienediol .
The molecule <smiles>CC1=C2CC3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(N5)CC(=C1CCC(=O)O)N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O</smiles> is a coproporphyrinogen. It has a role as a mouse metabolite and a human metabolite. It is a conjugate acid of a coproporphyrinogen I(4-).
The molecule <smiles>CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(NC(=O)\C2=C/C2=C(C)C(C(=O)N3CCN(C)CC3)=C(C)N2)C=C1</smiles> is A member of the class of oxindoles that is 1,3-dihydro-2H-indol-2-one substituted by {3,5-dimethyl-4-[(4-methylpiperazin-1-yl)carbonyl]-1H-pyrrol-2-yl}methylidene and N-(3-chlorophenyl)-N-methylmethanesulfonyl groups at positions 3 and 5, respectively. It is a potent ATP-competitive inhibitor of c-Met (IC50 = 20 nM) and exhibits antineoplastic activity. It has the role of autophagy inducer. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of c-Met tyrosine kinase inhibitor. It is also related to or classified as sulfonamide . It is also related to or classified as oxindoles, N-acylpiperazine, N-methylpiperazine, pyrrolecarboxamide, aromatic ketone, olefinic compound, monochlorobenzenes.
The molecule <smiles>CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O</smiles> is an N-acyl-D-phenylalanine resulting from the formal condensation of the amino group of D-phenylalanine with the carboxy group of trans-4-isopropylcyclohexanecarboxylic acid. An orally-administered, rapidly-absorbed, short-acting insulinotropic agent, it is used for the treatment of type 2 diabetes mellitus. It has a role as an EC 3.4.14.5 (dipeptidyl-peptidase IV) inhibitor and a hypoglycemic agent.
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(C(=O)NCCC(=O)NCCSC(=O)C(=S)CCC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 4-carboxy-2-thioxobutanoic acid. It is a conjugate acid of a 4-carboxylato-2-thioxobutanoyl-CoA(5-). It is a tautomer of a (2Z)-4-carboxy-2-sulfanylbut-2-enoyl-CoA.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@@H](O)[C@H](O)CC(=C)[C@@]2([H])C1)C(C)(O)CO</smiles> is an sesquiterpenoid that is decahydronaphthalene substituted by hydroxy groups at positions 1 and 2, a methyl group at position 8a, a methylidene group at position 4 and a 1,2-dihydroxypropan-2-yl at position 6 (the 1R,2R,4aR,6S,8aS stereoisomer). Isolated from Solanum lyratum, it exhibits cytotoxicity against human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol .   It is also related to or classified as secondary alcohol . It is also related to or classified as sesquiterpenoid, tetrol, carbobicyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-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>C1=C(C2=C(C(=O)C1=O)NC=C2C[C@@H](C(=O)O)N)SC[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative that is L-tryptophan-6,7-dione in which a cysteine unit is attached at position 4 via its side-chain thiol group. It is a L-tryptophan derivative, a L-cysteine thioether and a member of orthoquinones.
The molecule <smiles>COC1=C(C=CC(=C1)[N+](=O)[O-])[N+]#N</smiles> is the aromatic diazonium ion formed from diazotisation of 2-methoxy-4-nitroaniline. The 5-sulfonaphthalene-1-sulfonate salt is the biological stain 'fast red B'
The molecule <smiles>CC(C)=CCCC(=C)[C@H]1CC[C@]2(C)CCCC(=C)[C@H]2C1</smiles> is A  diterpenoid that is decahydronaphthalene substituted by a methyl group at position 4a, a methylidiene group at position 1 and a 6-methylhepta-1,5-dien-2-yl group at position 7 (the 4aS,7S,8aR-stereoisomer). It has been isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>C(C[C@H]([C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])O)(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is 3-oxo-chol-4-ene-(22R)-hydroxy-24-oyl-CoA(4-). Its functional parent is (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCO</smiles> is an ultra-long-chain primary fatty alcohol that is octacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It is a fatty alcohol 28:0 and an ultra-long-chain primary fatty alcohol. It derives from a hydride of an octacosane.
The molecule <smiles>COC1=CC=CC2=[N+]([O-])C3=C(OC)C=CC=C3[N+]([O-])=C12</smiles> is an N-oxide that is 1,6-dimethoxyphenazine carrying oxido groups at positions 5 and 10; Major microspecies at pH 7.3. It has the role of bacterial metabolite. Its functional parent is 1,6-dimethoxyphenazine. It is also related to or classified as N-oxide . It is also related to or classified as aromatic ether, phenazines, diether.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>Cn1cnc2n(C)c(=O)[nH]c(=O)c12</smiles> is A dimethylxanthine having the two methyl groups located at positions 3 and 7. A purine alkaloid derived from the cacao plant, it is found in chocolate, as well as in a number of other foods, and is a vasodilator, diuretic and heart stimulator. It has the role of bronchodilator agent. It has the role of vasodilator agent. It has the role of adenosine receptor antagonist. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of food component. It has the role of human blood serum metabolite. It is also related to or classified as dimethylxanthine.
The molecule <smiles>COc1cc(cc(OC)c1O)[C@@H]1[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO)Cc2cc(OC)c(O)c(OC)c12</smiles> is A lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifungal agent. Its functional parent is (+)-lyoniresinol. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside . It is also related to or classified as lignan . It is also related to or classified as polyphenol, tetralins, dimethoxybenzene, monosaccharide derivative.
The molecule <smiles>CC1=NC=C(C(=C1O)C[NH2+][C@@H](C)C(=O)[O-])COP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of N-(5'-phosphopyridoxyl)-L-alanine having anionic carboxy, hydroxy and phosphate groups with the secondary amino group and pyridine nitrogen protonated. It has a role as an epitope and an antigen. It is a conjugate base of a N-(5'-phosphopyridoxyl)-L-alanine.
The molecule <smiles>CC(C)CC(=O)CC(C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> is A diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 6-methyl-4-oxoheptan-2-yl group at position 1. It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite. It is also related to or classified as ketone . It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=CCCC1(C)C</smiles> is a cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It derives from a hydride of a cyclopentene.
The molecule <smiles>C[C@H]1CCN2C=C(COC[C@H](NC1=O)CC(C)C)N=N2</smiles> is (4S,7R)-4-methyl-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C1CC=CC(=N1)C(O)=O</smiles> is 2,3-dihydrodipicolinic acid. It is a conjugate acid of 2,3-dihydrodipicolinate(2-). It is also related to or classified as dihydrodipicolinic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@H]5C4=CC[C@@]67[C@]5(CC(=O)[C@@H]6[C@](OC7=O)(C)CCCC(=C)C)C)C)OS(=O)(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)OC)O)O</smiles> is a triterpene glycoside obtained from the New Zealand and South Australian sea cucumber Australostichopus mollis. It has a role as a marine metabolite and an antifungal agent. It is a lactone, an olefinic compound, an oligosaccharide sulfate, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a hydride of a lanostane.
The molecule <smiles>[O-]C(=O)[C@@H]1CSC(=N1)c1c[nH]c2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC(=O)c1ccccc1C(O)=O</smiles> is A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. It has the role of human xenobiotic metabolite. It is a conjugate acid of phthalate(1-). It is also related to or classified as benzenedicarboxylic acid.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)C(=O)COC)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-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>COc1cc(cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1[C@@H](CO)[C@H](CO)Cc2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c12</smiles> is A lignan that consists of (+)-lyoniresinol attached to two beta-D-glucopyranosyl units at positions 4 and 4' via glycosidic linkages. Isolated from Indigofera heterantha, it exhibits inhibitory activity against lipoxygenase. It has the role of metabolite. It has the role of lipoxygenase inhibitor. Its functional parent is (+)-lyoniresinol. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside . It is also related to or classified as lignan . It is also related to or classified as tetralins, dimethoxybenzene.
The molecule <smiles>CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC=C2</smiles> is a pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has a role as a HIV-1 reverse transcriptase inhibitor and an antiviral drug. It is a pyrimidone, an aryl sulfide and a primary alcohol. It derives from a thymine.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is a nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of IMP; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an IMP.
The molecule <smiles>CC(CC(=O)C=C(C)C)[C@H]1CCC(C)=CCCC(=C)\C=C\1</smiles> is A diterpenoid that is cyclodeca-1,6-diene substituted by a methyl group at position 8, a methylidene group at position 4 and a 2-methyl-4-oxohept-2-en-6-yl group at position 1. It has been isolated from the Hainan soft coral Lobophytum cristatum. It has the role of coral metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as enone .
The molecule <smiles>CCC(CC)CC=C</smiles> is an alkene that is 1-hexene substituted by an ethyl group at position 4. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O</smiles> is A cephalosporin derivative with potent antibacterial activity which binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division, inactivation of which interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity, resulting in the weakening of the bacterial cell wall and causing cell lysis. It has the role of antibacterial drug. It is also related to or classified as cephalosporin .
The molecule <smiles>O[C@@H]1[C@H](Oc2c(O)c(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. Its functional parent is gossypetin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone .   It is also related to or classified as dihydroflavonols . It is also related to or classified as hexahydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>[H][C@]12C[C@@H](C)CC(C[C@@H]3CCC[C@H](CC4=C5CCCN(C(C)=O)[C@@]5([H])C[C@@H](C)C4)N3)=C1CCCN2C(C)=O</smiles> is an alkaloid that consists of piperidine substituted by [1-acetyl-7-methyl-1,2,3,4,6,7,8,8a-octahydroquinolin-5-yl]methyl moieties at positions 2 and 6 respectively. Isolated from Lycopodium hamiltonii, it exhibits acetylcholinesterase inhibitory activity. It has the role of metabolite. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor.  It is also related to or classified as alkaloid . It is also related to or classified as acetamides, isoquinolines, piperidines.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4=CN=CC=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCS(=O)(=O)O</smiles> is a fatty acid-taurine conjugate derived from arachidonic acid. It has a role as a mouse metabolite. It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyltaurine(1-).
The molecule <smiles>CC1=C2C[C@H]3[C@]4(CC[C@H]([C@]4(C[C@@]2(N3C)OC1=O)C)N)C</smiles> is an alkaloid isolated from Glechoma hederaceae. It has a role as a metabolite. It is an alkaloid, a gamma-lactone and a monocarboxylic acid.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CN=CC=C4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A member of the class of 1-benzofurans that is  egonol in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is egonol. It is also related to or classified as primary alcohol . It is also related to or classified as benzodioxoles, 1-benzofurans.
The molecule <smiles>O=C1C=CC(=O)[C@H](O)C(=C[C@H](CC=C[C@@H]2[C@@]13C(=O)N[C@H]([C@@H]3[C@H](CC)[C@@]4([C@H]2O4)C)[C@H](C=5C6=C(C=CC=C6)NC5)C)C)C</smiles> is Chaetoglobosin K. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl.O.Cl</smiles> is a hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has a role as a gastrointestinal drug, a dopaminergic antagonist and an antiemetic. It is a hydrate and a hydrochloride. It contains a metoclopramide(1+).
The molecule <smiles>[H]C(=O)C\C=C/CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of cis-3,4-didehydroadipoyl-CoA semialdehyde arising from deprotonation of the phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>Nc1ccccc1SCCCCP(O)(O)=O</smiles> is A phosphonic acid having a 4-[(2-aminophenyl)thio]butyl attached to the phosphorus; reported to have herbicidal properties. It has the role of herbicide. It has the role of EC 4.2.1.20 (tryptophan synthase) inhibitor. It is also related to or classified as organic sulfide . It is also related to or classified as phosphonic acids, substituted aniline.