mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=1C(=CC(C)=CC1C)OC[C@H](NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is an N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine that is the (R)-enantiomer of triaziflam. It is also related to or classified as N-[1-(3,5-dimethylphenoxy)propan-2-yl]-6-(2-fluoropropan-2-yl)-1,3,5-triazine-2,4-diamine .
The molecule <smiles>[H][C@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane-like compound that is a semi-synthetic opioid synthesized from codeine. It has the role of opioid analgesic. It has the role of antitussive. It has the role of mu-opioid receptor agonist. It is also related to or classified as organic heteropentacyclic compound, morphinane-like compound.
The molecule <smiles>CC(C)CC(=O)C1=C(O)C(CC=C(C)C)=C(O)[C@](O)(CC=C(C)C)C1=O</smiles> is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has the role of antioxidant. It has the role of metabolite. It has the role of antibacterial drug. It has the role of cyclooxygenase 2 inhibitor. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as diketone . It is also related to or classified as triol, cyclic ketone, aromatic ketone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)C/C=C\\CCCC(=O)O</smiles> is an EpETE obtained by formal epoxidation of the 8,9-double bond of all-cis-5,8,11,14,17-icosapentaenoic acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,11Z,14Z,17Z)-8,9-epoxyicosatetraenoate.
The molecule <smiles>C1=NC2=C(NC(=O)N=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 2-oxo-AMP. It is a conjugate base of a 2-oxo-AMP.
The molecule <smiles>[C@@H](COC(=O)CCCCCCCCCCCCCCC)(COP(OCC[N+](C)(C)C)(=O)[O-])O</smiles> is A lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has the role of mouse metabolite. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 16:0 .
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2(C(=O)C4=C(C=CC(=C41)I)O)O)O)[O-])C(=O)N)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of 11a-hydroxyiodtetracycline; major species at pH 7.3. It is a member of tetracyclines and an an 11a-hydroxytetracyline zwitterion. It derives from an iodtetracycline(1-).
The molecule <smiles>CC[C@@H]1[C@@H](C)c2cc3[nH]c(cc4nc([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]4C)c4[C@@H](C(=O)OC)C(=O)c5c(C)c(cc1n2)[nH]c45)c(C)c3C(C)=O</smiles> is A bacteriopheophytin consisting of bacteriochlorophyll a with two hydrogen atoms replacing the magnesium centre. It is also related to or classified as methyl ester . It is also related to or classified as bacteriopheophytin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)NC(=O)C)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)CO)CO)O)CO)O)O</smiles> is a branched amino hexasaccharide comprising a linear trisaccharide of N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (1->3) and (1->4), to the galactose residue of which is also linked (1->6) a linear N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl string. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C[C@H](O)CCCCC</smiles> is Monapinone B. 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)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10R)-9-[(dimethylamino)methyl]-12-[(2R)-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-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)O.[Na+]</smiles> is an organic sodium salt that is the sodium salt of pravastatin. A reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA), it is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has a role as an anticholesteremic drug. It is an organic sodium salt and a statin (semi-synthetic). It contains a pravastatin(1-).
The molecule <smiles>[C@H]1(COC(=O)CCCCCCCCCCCCCCC)OP(OC1)(=O)[O-]</smiles> is 1-palmitoyl-sn-glycero-2,3-cyclic-phosphate(1-). Its functional parent is 1-hexadecanoyl-sn-glycero-3-phosphocholine. Its functional parent is hexadecanoate. It is also related to or classified as 1-acyl-sn-glycero-2,3-cyclic phosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCCC(C)C(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C</smiles> is a cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. It derives from a Delta(4)-dafachronic acid. It is a conjugate acid of a Delta(4)-dafachronoyl-CoA(4-).
The molecule <smiles>Oc1ccc(cc1)C1Cc2cccc(O)c2C(=O)O1</smiles> is A member of the class of dihydroisocoumarins that is 3,4-dihydroisocoumarin substituted by a hydroxy group at position 8 and a 4-hydroxyphenyl group at position 3. It has been isolated from the roots of Scorzonera judaica and exhibits anti-allergic activity. It has the role of anti-allergic agent. It has the role of plant metabolite. Its functional parent is 3,4-dihydroisocoumarin. It is also related to or classified as phenols . It is also related to or classified as dihydroisocoumarins.
The molecule <smiles>CCC(CC[C@@H](/C=C/[C@@H]1[C@H](C2CC(C2)O1)C/C=C\\CCCC(=O)O)O)O</smiles> is a member of the class of thromboxanes that is carbocyclic thromboxane A2 carrying an additional hydroxy substituent at position 18. It is a bridged compound, a cyclic ether, a diol, a hydroxy monocarboxylic acid, a secondary allylic alcohol and a thromboxane. It derives from a carbocyclic thromboxane A2. It is a conjugate acid of a 18-hydroxycarbocyclic thromboxane A2(1-).
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC1=O)O)CCCCCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin D1.
The molecule <smiles>CC(C)[N+](=O)[O-]</smiles> is a secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120℃). It has a role as a hepatotoxic agent, a carcinogenic agent, a polar aprotic solvent and a xenobiotic.
The molecule <smiles>[H][C@](O)(CO)COP([O-])(=O)OCC[NH3+]</smiles> is zwitterionic form of sn-glycero-3-phosphoethanolamine arising from transfer of a proton from the phospho to the amino group; major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CC1=CC[C@@H](CC1OO)C(=C)C</smiles> is (4R)-Limonene hydroperoxide where the hydroperoxy group is located at position 2 of the limonene skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of (4R)-limonene. It has a role as an allergen.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6O)([C@H]([C@@H]5O)OC)O)O)OC)OC)O)COC</smiles> is a diterpene alkaloid with formula C25H41NO9 that is isolated from several Aconitum species. It has a role as a plant metabolite, a human urinary metabolite, a NF-kappaB inhibitor and a xenobiotic. It is a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a pentol, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
The molecule <smiles>O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>COC1=C(C=CC(=C1)N2CCOCC2)NC3=NC=C(C(=N3)NC4=CC=CC=C4NS(=O)(=O)C)Cl</smiles> is a member of the class of aminopyrimidines that is 2,6-diamino-5-chloropyrimidine in which the amino groups at positions 2 and 6 are respectively carrying 2-methoxy-4-(morpholin-4-yl)phenyl and 2-(methanesulfonylamino)phenyl substituents. It is an inhibitor of the Parkinson's disease kinase LRRK2. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is an aminopyrimidine, a member of morpholines, an aromatic ether, an organochlorine compound, a sulfonamide and a secondary amino compound.
The molecule <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C(=C2/N=C(CC4NC(=O)C(C=C)=C4C)[C@@H](C)[C@@H]2CCC([O-])=O)C(C(=O)OC)=C3[O-])N1</smiles> is dianion of primary fluorescent chlorophyll catabolite. It is also related to or classified as carboxylic acid dianion, linear tetrapyrrole anion.
The molecule <smiles>CC(C)C(=O)OCC(C)C(C(C)(C)C)OC(=O)C(C)C</smiles> is a diester obtained by the formal condensation of 2,4,4-trimethylpentane-1,3-diol with two molecules of 2-methylpropanoic acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>CC(C)(C)[NH2+]C[C@@H](COC1=CC=CC2=C1CCCC2=O)O</smiles> is an organic cation obtained by protonation of the secondary amino function of levobunolol. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a levobunolol.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O</smiles> is a biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-8 of the two chromene rings respectively. Isolated from Cupressus sempervirens and Juniperus occidentalis, it exhibits free radical scavenging and antielastase activities. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor, a radical scavenger and a metabolite. It is a biflavonoid, a hydroxyflavone and a ring assembly.
The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C</smiles> is a tetrahydroxyflavanone having a structure of naringenin bearing an additional hydroxyl substituent at position 2' as well as a (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-yl (lavandulyl) substituent at position 8'. It has a role as an antioxidant, an antimalarial, an antimicrobial agent and a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>O[C@H]([C@H](CC(O)=O)C(O)=O)C(O)=O</smiles> is the D-threo-diastereomer of isocitric acid. It is a conjugate acid of D-threo-isocitrate(3-). It is also related to or classified as isocitric acid .
The molecule <smiles>C1=C2C(=CC(=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is a C-glycosyl compound consisting of 1,3,6,7-tetrahydroxyxanthen-9-one having a beta-D-glucosyl residue at the 6-position. It has a role as a hypoglycemic agent, an antioxidant, an anti-inflammatory agent and a plant metabolite. It is a C-glycosyl compound and a member of xanthones. It derives from a xanthone.
The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCCCCCCCC)COP(=O)(O1)[O-]</smiles> is N-lauroyl-sphingosine-1,3-cyclophosphate(1-). Its functional parent is N-lauroylsphingosine-1-phosphocholine. It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)CO)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 2 has been converted into the corresponding alpha-D-glucopyranosyl derivative. It derives from a lactose and an alpha-D-Glcp-(1->2)-D-Glcp.
The molecule <smiles>C1[C@@H](NC2=C(N1)N=C(NC2=O)N)CNC3=CC=C(C=C3)C(=O)O</smiles> is a pteroic acid derivative arising from formal hydrogenation of the 5,6- and 7,8-double bonds of pteroic acid. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydropteroate.
The molecule <smiles>N(CC([O-])=O)C(CCCCCCC/C=C\C/C=C\CCCCC)=O</smiles> is N-linoleoylglycine(1-). Its functional parent is linoleate. It is also related to or classified as N-(fatty acyl)-glycine(1-) .
The molecule <smiles>[C@]1(O[C@@H]([C@H]([C@H]1O)O)COP(OP(OP(O)(=O)O)(=O)O)(=O)O)(C#N)C=2N3N=CN=C(C3=CC2)N</smiles> is an organic triphosphate that is GS-441524 in which the 5'-hydroxy group has been replaced by a triphosphate group. It is the active metabolite of remdesivir. It has the role of anticoronaviral agent. It has the role of antiviral drug. It has the role of drug metabolite. Its functional parent is GS-441524. It is also related to or classified as nitrile . It is also related to or classified as aromatic amine, C-nucleoside, organic triphosphate, pyrrolotriazine.
The molecule <smiles>CC1=CC2=C(C=C1C)N=C3C(=N2)C(=O)NC(=O)N3</smiles> is a compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has a role as a plant metabolite. It derives from an alloxazine. It is a tautomer of a 7,8-dimethylisoalloxazine.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCC</smiles> is A sphingomyelin in which the ceramide N-acyl group is specified as hexanoyl. Its functional parent is hexanoic acid. It is also related to or classified as sphingomyelin .
The molecule <smiles>CC(C)=CCC=1C(=CC(=C2C(C=3C(C=C(C)C)OC=4C=C(C=CC4C3OC12)O)=O)O)O</smiles> is A extended flavonoid that is 6H,7H-chromeno[4,3-b]chromen-7-one which is substituted by a 2-methylprop-1-en-1-yl group at position 6, a 3-methylbut-2-en-1-yl group at position 11, and hydroxy groups at positions 3, 8, and 10. It is found in the bark of Morus species and has been reported to protect human neuronal cells derived from the human neuroblastoma SH-SY5Y cell line. It has the role of protective agent. It has the role of plant metabolite. It is also related to or classified as chromenochromene, polyphenol, organic heterotetracyclic compound, cyclic ketone, extended flavonoid.
The molecule <smiles>CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C</smiles> is an organothiophosphate insecticide, an organic thiophosphate and an organochlorine compound. It has a role as an agrochemical, an acaricide, an antinematodal drug, an avicide and an EC 3.1.1.8 (cholinesterase) inhibitor. It derives from a chlorferron.
The molecule <smiles>O=C1N(C(=O)C(CC2=CC=CC=C2)C(N(C1CC(C)C)C)=O)C</smiles> is Terretrione A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)COP(O)(OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)NC(C)=O)O[C@@H](C(O)=O)CO)=O)O)O)O)OC[C@H]4O[C@H]([C@@H]([C@H]([C@@H]4O)O)O)OC[C@H]5O[C@H]([C@@H]([C@H]([C@@H]5O)O)O)OC[C@@H](COC(CCCCCCCCCCCCC)=O)OC(CCCCCCCCCCCCC)=O</smiles> is A glycosylglycerol derivative in which the glycosyl moiety of glycosyl-sn-glycerol is N-acetyl-beta-D-glucosaminyl-(1->3)-[(D-glyceric acid)-(2->1)]-beta-D-glucosaminyl-(6-phospho-6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl-(1->6)-beta-D-glucosyl attached at O-3, with O-1 and O-2 both carrying myristoyl substituents. Synthetic C. difficile lipoteichoic acid (LTA) molecule consisting of lipid + core region and one [(->6)-alpha-D-GlcpNAc-(1->3)-[P-6]-alpha-D-GlcpNAc-(1->2)-D-GroA polymeric repeat (where P-6 is a phosphodiester bridge and GroA is glyceric acid). Its functional parent is 1,2-ditetradecanoyl-sn-glycerol. It is also related to or classified as lipoteichoic acid, glycosylglycerol derivative.
The molecule <smiles>FS(F)(F)(F)(F)F</smiles> is a sulfur coordination entity consisting of six fluorine atoms attached to a central sulfur atom. It is the most potent greenhouse gas currently known, with a global warming potential of 23,900 times that of CO2 over a 100 year period (SF6 has an estimated lifetime in the atmosphere of between 800 and 3,000 years). It has a role as an ultrasound contrast agent and a member of greenhouse gas.
The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H]1[C@@H](NC(=O)CCCCC)COP(=O)(O1)[O-]</smiles> is N-hexanoyl-sphingosine-1,3-cyclophosphate(1-). Its functional parent is N-hexanoylsphingosine-1-phosphocholine. It is also related to or classified as N-(acyl)-sphingosyl-1,3-cyclicphosphate(1-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=CCOP(=O)(O)O)C</smiles> is a prenol phosphate consisting of a single prenol unit attached to monophosphate It derives from a prenol. It is a conjugate acid of a prenyl phosphate(2-).
The molecule <smiles>C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O</smiles> is a triazole-based antifungal agent used for the treatment of esophageal candidiasis, invasive pulmonary aspergillosis, and serious fungal infections caused by Scedosporium apiospermum and Fusarium spp. It is an inhibitor of cytochrome P450 2C9 (CYP2C9) and CYP3A4. It has a role as a P450 inhibitor. It is a member of pyrimidines, a difluorobenzene, a tertiary alcohol, a triazole antifungal drug and a conazole antifungal drug.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C)C2[C@H]3C1[C@@]2(CCCC3(C)C)C</smiles> is a sesquiterpene that is tricyclo[5.4.0.0(2,8)]undec-9-ene substituted by methyl groups at positions 2, 6, 6, and 9 as well as a methylidene group at position 11. It has a role as a metabolite. It is a bridged compound, a polycyclic olefin and a sesquiterpene.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](O)COP([O-])(=O)OCC[NH3+]</smiles> is A 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-myristoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is also related to or classified as 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion . It is also related to or classified as lysophosphatidylethanolamine zwitterion 14:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>COC1=C(C=C(C=C1)CCN)OC</smiles> is an aromatic ether that is the derivative of 2-phenylethylamine with methoxy substituents at the 3- and 4-positions. It is an alkaloid isolated from the Cactaceae family. It has a role as a plant metabolite and an allergen. It is a phenylethylamine, an aromatic ether and an alkaloid. It derives from a hydride of a 2-phenylethylamine.
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(CC(=O)[C@H](C3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene carrying oxo and hydroxy substituents at positions 2 and 3beta respectively. It has a role as a plant metabolite. It is a cyclic terpene ketone, a diterpenoid, a secondary alcohol and a secondary alpha-hydroxy ketone. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>COC1=C(C2=C(C=C1[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C(=O)OC5=C(C=C(C(=C5O)OC)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)C(=O)O2)O</smiles> is a C-glycosyl compound isolated from the whole plants of Ardisia japonica. It is a dimeric lactone that exhibits inhibitory activity against HIV-1 RNAse H. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a C-glycosyl compound, a lactone, an aromatic ether and a gallate ester.
The molecule <smiles>C1CC2C(=O)CC1CC2=O</smiles> is an alicyclic ketone that is bicyclo[2.2.2]octane carrying two oxo groups located at positions 2 and 6. It is a beta-diketone, an alicyclic ketone and a bridged compound.
The molecule <smiles>C=1(C2=C(C(=C(C1Cl)C)Cl)O[C@]3(C2=O)C(=CC(C=C3OC)=O)C(OC)=O)[O-]</smiles> is A phenolate anion that is the conjugate base of (+)-geodin, arising from the deprotonation of the hydroxy group. Major species at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>C(C[N+](C)(C)C)OP(=O)([O-])OC[C@](COC(=O)CCCCCCCCCCCCC)([H])O</smiles> is A lysophosphatidylcholine 14:0 in which the acyl group specified is myristoyl. The major species at pH 7.3. It is also related to or classified as 1-O-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as lysophosphatidylcholine 14:0 . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>C=1(C(=C(C=C(C1)C(F)(F)F)[N+](=O)[O-])N(CCCC)CC)[N+]([O-])=O</smiles> is A tertiany amino compound that is 2,6-dinitro-4-(trifluoromethyl)aniline in which the hydrogens attached to the aniline nitrogen have been replaced by one ethyl and one butyl group. It is used as a pre-emergence herbicide used for the control of grass and other weeds in a range of food and non-food crops. It has the role of herbicide. It has the role of agrochemical.  It is also related to or classified as organofluorine compound . It is also related to or classified as C-nitro compound, substituted aniline, tertiary amino compound.
The molecule <smiles>C[n+]1cn([C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c12</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(CO)[NH+](CCO)CCO.[N+](=O)([O-])[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of nitric acid and triethanolamine. It has a role as a protic solvent. It is an organoammonium salt and an ionic liquid. It contains a nitrate.
The molecule <smiles>NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl</smiles> is A benzothiadiazine that is 3,4-dihydro-2H-1,2,4-benzothiadiazine 1,1-dioxide substituted by a chloro group at position 6 and a sulfonamide at 7. It is diuretic used for the treatment of hypertension and congestive heart failure. It has the role of diuretic. It has the role of antihypertensive agent. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as sulfonamide . It is also related to or classified as organochlorine compound . It is also related to or classified as benzothiadiazine.