mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12C[C@@H](C)C[C@@]3(OC(=O)C1)N1CCCC(=O)[C@]23CCC1</smiles> is an alkaloid isolated from the club moss Lycopodium japonicum and has been shown to exhibit acetylcholinesterase inhibitory and anti-HIV-1 activity. It has the role of metabolite. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of anti-HIV-1 agent. It is also related to or classified as alkaloid . It is also related to or classified as lactone . It is also related to or classified as bridged compound, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=CC=CC=CC([C@H](CCCCCC(=O)O)O)O)O</smiles> is a docosanoid that is (15E,19Z)-docosa-9,11,13,15,19-pentaenoic acid carrying three hydroxy substituents at positions 7S, 8 and 17S. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (7S,8,17S)-trihydroxy-(15E,19Z)-docosa-9,11,13,15,19-pentaenoate.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a 7alpha-hydroxy steroid, a 25-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It has a role as a human metabolite. It derives from a cholesterol.
The molecule <smiles>O1[C@@H]([C@@H](O)C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@@H]1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)COC(=O)/C=C/C6=CC=C(O)C=C6</smiles> is Isorhamnetin 3-(3'',6''-di-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide in which the oligosaccharide moiety is the Man3GlcNAc2 branched pentasaccharide alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It is a conjugate acid of an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc(PP-Dol)(2-).
The molecule <smiles>COc1cc(CCCOC(C)=O)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is an acetate ester of egonol 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 acetate ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>CC(C)(O)C(O)C(O)=O</smiles> is A dihydroxy monocarboxylic acid that is isovaleric acid which is substituted by hydroxy groups at positions 2 and 3. Its functional parent is isovaleric acid. Its functional parent is butyric acid. It is a conjugate acid of 2,3-dihydroxy-3-methylbutanoate. It is also related to or classified as dihydroxy monocarboxylic acid.
The molecule <smiles>CCCSP(=O)(OCC)SCCC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an antinematodal drug.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(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-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)OC)O</smiles> is a dimethoxyflavone that is quercetin in which the hydroxy groups at the 3' and 7 positions have been replaced by methoxy groups. It has a role as a plant metabolite and an antineoplastic agent. It is a dimethoxyflavone, a trihydroxyflavone, an aromatic ether and a member of phenols. It derives from a quercetin.
The molecule <smiles>[Cu+2].S1C(=N[C@](C1)(C(=O)[O-])C)C([C@@H](O)[C@H]2N([C@@H]([C@@H]3N=C(C4=C([O-])C=CC=C4CCCCC)SC3)SC2)C)(C)C</smiles> is Micacocidin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(NC(N)=O)C(O)=O</smiles> is allantoic acid in which one of the aminocarbonyl groups is replaced by hydrogen. It is also related to or classified as ureas, non-proteinogenic alpha-amino acid.
The molecule <smiles>[H][C@@]12C[C@@H](C)CCC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=C)[C@@]1([H])C(=C)C(=O)O2)OC(C)=O</smiles> is A germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as acetate ester . It is also related to or classified as cyclic ketone, germacranolide.
The molecule <smiles>[H][C@]12C[C@]3(O)CC(=O)C(=C4[C@H](O)OC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O</smiles> is isomiroestrol. It has the role of plant metabolite. It has the role of phytoestrogen. Its functional parent is miroestrol.  It is also related to or classified as phenols . It is also related to or classified as tetrol, cyclic ether, organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=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 functions of (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (6Z,9Z,12Z,15Z,18Z)-3-oxotetracosapentaenoyl-CoA.
The molecule <smiles>CCCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A butanoate ester of  egonol isolated from the fruits of Styrax agrestis. It has the role of plant metabolite. Its functional parent is egonol.    It is also related to or classified as butyrate ester . It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of tetradecanedioyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a tetradecanedioyl-CoA.
The molecule <smiles>[C@H]1(C=C[C@@H](C1)N2C=3C(N=C2)=C(N=C(N3)N)N4CCC4C)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 a -methylazetidin-1-yl 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>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC(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)O</smiles> is a 3-hydroxy fatty acyl-CoA(4-) oxanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxytetradecanoyl-CoA; major species at pH 7.3. It is a 3-hydroxy fatty acyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-hydroxytetradecanoyl-CoA.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)CC5=CC=CC=C5)C=CC=C4C2)C([C@]16N([C@@H]7[C@@H](OC(=O)[C@H](O)C8=CC=CC=C8)C=COC=C7C6)C3=O)=O</smiles> is Emethallicin A.  It is also related to or classified as organic disulfide .  It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles, organic heteropentacyclic compound.
The molecule <smiles>CC(C)c1ccc(C([O-])=O)c(O)c1O</smiles> is 2,3-dihydroxy-p-cumate. Its functional parent is p-cumate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>[H][C@]12OC(=O)C(=C)[C@]1([H])[C@H](C[C@@](C)(OC(C)=O)C(=O)CC[C@H](C)[C@@H]2O)OC(=O)C(C)=C</smiles> is A germacranolide isolated from Lychnophora antillana and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as cyclic ketone, germacranolide.
The molecule <smiles>C(C(CO)OP(=O)([O-])[O-])O.[Na+].[Na+]</smiles> is an organic sodium salt that is the disodium salt of glycerol 2-phosphate. It contains a glycerol 2-phosphate(2-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)OC)OC(=O)C)C)C)OC(=O)C</smiles> is a methyl ester resulting from the formal condensation of the carboxy group of helvolic acid with methanol. Isolated from the fermentation of endophytic fungus Fusarium sp. in Ficus carica leaves. It has a role as an antifungal agent, a fungal metabolite and an antibacterial agent. It is a 3-oxo-Delta(1) steroid, a methyl ester and an acetate ester. It derives from a helvolic acid.
The molecule <smiles>COc1cc(CCCOC(=O)C(C)C)cc2cc(oc12)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with isobutyric acid. 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 isobutyric acid. Its functional parent is egonol.  It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
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)C(=O)CC4=CC=CC=C4</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(1-oxo-2-phenylethyl)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>C1[C@@H](CN[C@@H]1C(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O</smiles> is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. It is an O(4)-glycosyl-L-hydroxyproline, a monosaccharide derivative, a L-proline derivative and a non-proteinogenic L-alpha-amino acid. It derives from a cis-4-hydroxy-L-proline. It is a tautomer of a 4-O-(beta-L-Araf)-cis-L-Hyp zwitterion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CC=CC=C4F</smiles> is N-[(4S,7S,8R)-5-[(2-fluorophenyl)-oxomethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CS)N)C(=O)O</smiles> is a tripeptide composed of L-cysteine, L-aspartic acid and glycine joined in sequence by peptide linkages. It derives from a L-cysteine, a L-aspartic acid and a glycine.
The molecule <smiles>OCC1=C(C=O)[C@H](C[C@@H]1OC(=O)\C=C/c1ccc(O)cc1)C(=C)C=O</smiles> is an iridoid monoterpenoid that is cyclopentene substituted by a formyl group at position 3, a hydroxymethyl group at position 2, 3-oxopropen-2yl group at position 4 and a cis-4-coumaroyloxy moiety at position 1 (the 1S,4R stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is cis-4-coumaric acid. It is also related to or classified as aldehyde . It is also related to or classified as phenols . It is also related to or classified as cinnamate ester, iridoid monoterpenoid.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is a 3-oxo Delta(4)-steroid that is androst-4-ene substituted by oxo groups at positions 3 and 17. It is a steroid hormone synthesized in the adrenal glands and gonads. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C</smiles> is a diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine.
The molecule <smiles>CCC(=O)OCCCc1cc(OC)c2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester obtained by the formal condensation of egonol with propionic acid. It has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite. Its functional parent is propionic acid. Its functional parent is egonol.  It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, benzodioxoles, 1-benzofurans.
The molecule <smiles>CS(=O)(=O)O.C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54.O.O.O</smiles> is the methanesulfonate trihydrate salt of ziprasidone. It is a hydrate and a methanesulfonate salt. It contains a ziprasidone.
The molecule <smiles>C1C(C=NC1C(=O)[O-])O</smiles> is conjugate base of 1-pyrroline-3-hydroxy-5-carboxylic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 1-pyrroline-3-hydroxy-5-carboxylic acid.
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 cis-3,4-didehydroadipoyl-CoA semialdehyde. Its functional parent is adipoyl-CoA. It is a conjugate acid of cis-3,4-didehydroadipoyl-CoA semialdehyde(4-).  It is also related to or classified as cis-3-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C/c1ccc(O)cc1</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a cis-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is cis-4-coumaric acid. It is also related to or classified as aldehyde . It is also related to or classified as tertiary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as organic heterobicyclic compound, cinnamate ester, cyclic ether, iridoid monoterpenoid.
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)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucotetrose consisting of three alpha-D-glucopyranosyl residues and a beta-D-glucopyransyl residue joined in sequence by (1->6) glycosidic bonds. It derives from an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-alpha-D-Glcp and an alpha-D-Glcp-(1->6)-alpha-D-Glcp-(1->6)-beta-D-Glcp.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O</smiles> is a 2-hydroxy steroid that consists of 17beta-estradiol having an additional hydroxy group at position 2. It has a role as a prodrug, a metabolite, a carcinogenic agent, a human metabolite and a mouse metabolite. It is a 2-hydroxy steroid and a 17beta-hydroxy steroid. It derives from a 17beta-estradiol.
The molecule <smiles>CC(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is an acetate ester of 7-demethoxylegonol that has been isolated from the fruits of Styrax agrestis. It has the role of plant metabolite. Its functional parent is egonol acetate.   It is also related to or classified as acetate ester . It is also related to or classified as benzodioxoles, 1-benzofurans.
The molecule <smiles>CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C(OC)C(O)=C1</smiles> is an erythrina alkaloid with formula C18H21NO3 isolated from several erythrina plant species. It is a competitive antagonist of nicotinic acetylcholine receptors and exhibits antiparasitic and insecticidal activities. It has the role of phytogenic insecticide. It has the role of antiparasitic agent. It has the role of nicotinic antagonist.  It is also related to or classified as phenols . It is also related to or classified as Erythrina alkaloid, aromatic ether, organic heterotetracyclic compound, diether.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(O)(O)=O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2,3,2',3'-tetrakis(3-hydroxytetradecanoyl)-alpha-D-glucosaminyl-1,6-beta-D-glucosamine 1-phosphate(2-). It is also related to or classified as lipid As.
The molecule <smiles>C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O.O</smiles> is a hydrate that is the monohydrate form of anhydrous tenovir. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a tenofovir (anhydrous).
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,6S,9R)-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>Oc1cccc(C([O-])=O)c1O</smiles> is 2,3-dihydroxybenzoate. Its functional parent is benzoate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>[H][C@@]12[C@@H](O)OC[C@]1(O)[C@H](C[C@@H]2C(=C)C=O)OC(=O)\C=C\c1ccc(O)cc1</smiles> is an iridoid monoterpenoid that is hexahydro-1H-cyclopenta[c]furan substituted by hydroxy groups at positions 1 and 3a, a 3-oxopropen-2yl group at position 6 and a trans-4-coumaroyloxy moiety at position 4 (the 1S,3aS,4S,6S,6aS stereoisomer). Isolated from the leaves of Viburnum luzonicum, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is trans-4-coumaric acid. It is also related to or classified as aldehyde . It is also related to or classified as tertiary alcohol .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as organic heterobicyclic compound, cinnamate ester, cyclic ether, iridoid monoterpenoid.
The molecule <smiles>CC(=O)O[C@H]1[C@H]([C@H](OC1(C)C)O)C2=C(C=CC3=C2O[C@@H](CC3=O)C4=CC=CC=C4)OC</smiles> is a monomethoxyflavanone that is (2S)-7-methoxyflavanone substituted at position 8 by a tetrahydrofuran ring which in turn is substituted by geminal methyl groups at position 2, an acetoxy group at position 3 and a hydroxy group at position 5. Isolated from Tephrosia purpurea, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, an acetate ester, a member of oxolanes and a secondary alcohol.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7S,8S)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an 11,12-EET. It is a conjugate acid of an 11,12-epoxy-(5Z,8Z,14Z)-icosatrienoyl-CoA(4-).
The molecule <smiles>CC[C@H](C)C(=O)OCCCc1ccc2oc(cc2c1)-c1ccc2OCOc2c1</smiles> is A fatty acid ester that is egonol-2'''-methyl butanoate in which the methoxy group at position 7 is replaced by a hydrogen. It has been isolated from the fruits of Styrax agrestis and Styrax obassia. It has the role of plant metabolite. Its functional parent is egonol-2'''-methyl butanoate. It is also related to or classified as fatty acid ester . It is also related to or classified as benzodioxoles, 1-benzofurans.
The molecule <smiles>[H][C@@]12Cc3c(Br)[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](CC(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is bromocriptine. It has the role of antiparkinson drug. It has the role of hormone antagonist. It has the role of dopamine agonist. It has the role of antidyskinesia agent. It is also related to or classified as indole alkaloid.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a dipeptide formed from L-lysine and L-aspartic acid residues. It has a role as a metabolite. It derives from a L-lysine and a L-aspartic acid.
The molecule <smiles>NC(N)=O</smiles> is A carbonyl group with two C-bound amine groups. The commercially available fertilizer has an analysis of 46-0-0 (N-P2O5-K2O). It has the role of fertilizer. It has the role of flour treatment agent. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. Its functional parent is carbonic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as one-carbon compound.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A beta-D-galactopyranosyl-(1->4)-D-galactopyranose in which the carbon bearing the anomeric hydroxy group has alpha- configuration. It is also related to or classified as beta-D-galactopyranosyl-(1->4)-D-galactopyranose .