mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2OP(=O)(O)O</smiles> is an aryl phosphate resulting from the formal condensation of phosphoric acid with 1 mol eq. of 1-naphthol. It is a substrate for phosphatase.
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)C4=CC(=CC=C4)O)O</smiles> is a hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. It derives from a benzoyl-CoA and a 3-hydroxybenzoic acid. It is a conjugate acid of a 3-hydroxybenzoyl-CoA(4-).
The molecule <smiles>C(CCC/C=C/C(=O)O)CCCO</smiles> is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has a role as an animal metabolite. It is a medium-chain fatty acid, an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>CC(C/C=C/C=C\\CCC(=C)CC(C)C/C(=C/C(=O)O)/C)CC(=O)CC(CNC(=O)CC(C)OC(=O)N)O</smiles> is a fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has a role as an antibacterial agent, an antimicrobial agent and a bacterial metabolite. It is a carbamate ester, a fatty acid derivative, a monocarboxylic acid and a monocarboxylic acid amide.
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,10S)-16-(dimethylamino)-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-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>[Na+].C(CCCCCCCCCC)CCCCCCC(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and stearate ions. It has the role of detergent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCCCCC(=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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (23Z,26Z,29Z,32Z,35Z)-3-oxooctatriacontapentaenoyl-CoA.
The molecule <smiles>CC/C=C\\C[C@@H](C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of prostaglandins J that is (5Z,9Z,12E,17Z)-prostatetraenoic acid carrying hydroxy and oxo substituents at positions 11 and 15 respectively. An intermediate of specialised proresolving mediators and potent anti-leukemic agent. It has a role as an antineoplastic agent and a human xenobiotic metabolite. It is a prostaglandins J and a homoallylic alcohol. It derives from a prostaglandin J3. It is a conjugate acid of a Delta(12)-prostaglandin J3(1-).
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)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CC1=C(NC(=C1CCC(=O)[O-])CC2=C(C(=C(N2)/C=C/3\\C(=C(C(=O)N3)C)C=C)C)CCC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)[O-])O)O)O)/C=C/5\\C(=C(C(=O)N5)C=C)C</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of mono(glucosyluronic acid)bilirubin; major species at pH 7.3. It has a role as a human metabolite. It is a carbohydrate acid derivative anion and a dicarboxylic acid dianion. It is a conjugate base of a mono(glucosyluronic acid)bilirubin.
The molecule <smiles>C1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC(=C(C(=C3)O)O)O)O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C=12C(=C(N=CN1)NC3CN(CC3)CC=4C=CC=CC4)C(=C(S2)C)C</smiles> is A thienopyrimidine that is 5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the amino group at position 4 has been substituted by an N-(1-benzylpyrrolidin-3-yl) group. It is also related to or classified as thienopyrimidine . It is also related to or classified as pyrrolidines, secondary amino compound, tertiary amino compound.
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)CC4CC4</smiles> is N-[(3S,9S,10S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O.O.O.O.O.O.O.O.O.[Na+].[Na+].[O-][Si]([O-])=O</smiles> is A hydrate that is the nonahydrate form of sodium silicate. It is also related to or classified as hydrate.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plant of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>O=C1C=2N(C=CC2)[C@@H](C1)C(=O)O</smiles> is (2S)-4-oxo-1-azabicyclo<3.3.0>octa-5,7-diene-2-carboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC(=O)CC(=O)O</smiles> is an oxo fatty acid that is the 3-oxo derivative of decanoic acid. It derives from a decanoic acid. It is a conjugate acid of a 3-oxodecanoate.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S,6S,8S)-2,4,6,8-tetramethyltetracos-2-enoic acid. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose.
The molecule <smiles>C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)CC3=CC(=C(C=C3)O)O)O</smiles> is a beta-D-glucoside with 2-(4-hydroxyphenyl)ethoxy residue at the anomeric position and a [(3,4-dihydroxyphenyl)acetyl]oxy residue at position 6. Isolated from Ternstroemia japonica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a beta-D-glucoside, a carboxylic ester, a member of catechols, a monosaccharide derivative and a phenylethanoid.
The molecule <smiles>O=C1O[C@@H](C(O)(C)C)CCC(=CCCC(C)=CCOC2=C(C=3CN([C@H]1CCC(=O)OC)C(=O)C3C=C2OC)O)C</smiles> is Emericellolide B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>CC(C)[C@H]1CC(C)(C)c2cc(C)c(cc12)C(=O)CCC(O)=O</smiles> is an indane derivative in which the indane skeleton is substituted by geminal methyl groups at C-1, by a single methyl group at C-6, by an isopropyl group at C-3 and by a 3-carboxypropanoyl group at C-6. It is also related to or classified as 4-oxo monocarboxylic acid, indanes.
The molecule <smiles>[H+].CC1=NC=C(N1CCO)[N+](=O)[O-]</smiles> is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of a metronidazole.
The molecule <smiles>C(CN(C=O)O)CP(=O)(O)O</smiles> is propylphosphonic acid in which one of the hydrogens at position 3 is substituted by a formyl(hydroxy)amino group. An antibiotic obtained from Streptomyces lavendulae, it specifically inhibits DXP reductoisomerase (EC 1.1.1.267), a key enzyme in the non-mevalonate pathway of isoprenoid biosynthesis. It has a role as an antimicrobial agent, an EC 1.1.1.267 (1-deoxy-D-xylulose-5-phosphate reductoisomerase) inhibitor and a bacterial metabolite. It is a member of phosphonic acids and a hydroxamic acid.
The molecule <smiles>C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)C(\C)=C\C)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10R)-9-[(dimethylamino)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1(C[C@]2([C@@H](O1)CC(=O)O2)C)CCCCCCCCCCCCC3=CC=CC=C3</smiles> is an organic heterobicyclic compound consisting of a gamma-lactone ring fused onto a substituted tetrahydrofuran ring. It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a gamma-lactone and an organic heterobicyclic compound.
The molecule <smiles>CCC(C)C(=O)NCC(=O)O</smiles> is a N-acylglycine that is glycine substituted by a 2-methylbutanoyl group at the N atom. It has a role as a human metabolite. It derives from a 2-methylbutyric acid.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2oc3cc(O)cc(O)c3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin with a beta-D-glucosyl residue attached at position 4'. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is a conjugate acid of quercetin 4'-O-beta-D-glucopyranoside(1-). It is also related to or classified as beta-D-glucoside . It is also related to or classified as flavonols . It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as monosaccharide derivative, quercetin O-glucoside.
The molecule <smiles>CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is an isoxazole (1,2-oxazole) compound having a methyl substituent at the 5-position and a 4-aminobenzenesulfonamido group at the 3-position. It has a role as an antibacterial agent, an antiinfective agent, an epitope, an EC 2.5.1.15 (dihydropteroate synthase) inhibitor, an antimicrobial agent, a P450 inhibitor, an EC 1.1.1.153 [sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming)] inhibitor, an environmental contaminant, a xenobiotic and a drug allergen. It is a sulfonamide, a member of isoxazoles, a substituted aniline and a sulfonamide antibiotic. It derives from a sulfanilamide.
The molecule <smiles>O[C@@H](CC(O[C@@H](CC([O-])=O)C)=O)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid. Its functional parent is butyrate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(=O)C(\C)=C\C)C3=CC(=O)OC3)[C@@H]12)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>C(=O)(O)OP(=O)(O)O</smiles> is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is an acyclic mixed acid anhydride, an organic phosphate and a one-carbon compound. It is a conjugate acid of a carboxyphosphate(2-).
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)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9S,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]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H](C(=O)[O-])N</smiles> is an optically active form of phenylalaninate having L-configuration. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a phenylalaninate and a L-alpha-amino acid anion. It is a conjugate base of a L-phenylalanine. It is an enantiomer of a D-phenylalaninate.
The molecule <smiles>CCCCCCCCC/C=C\\CCCCCCCC(=O)O</smiles> is a monounsaturated fatty acid that is nonadecanoic acid that has been dehydrogenated to introduce a double bond with Z configuration between the carbons at positions 9 and 10. It has been isolated from the spores of reishi mushroom, Ganoderma lucidum, and found to inhibit tumour cell proliferation and induce apoptosis of HL-60 cells. It has a role as a fungal metabolite, an apoptosis inducer and an antineoplastic agent. It is a long-chain fatty acid, a monounsaturated fatty acid and a straight-chain fatty acid.
The molecule <smiles>CC[C@H](C)[C@@H](/C=C/[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus.
The molecule <smiles>[H][C@]1(O[C@](C[C@H](O)[C@@H]1NC(C)=O)(OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)C(O)=O)[C@@H](NC(C)=O)[C@H](C)O</smiles> is A CMP-sugar having pseudaminic acid as the sugar component. Its functional parent is pseudaminic acid. It is a conjugate acid of CMP-pseudaminate. It is also related to or classified as CMP-sugar .
The molecule <smiles>C1=CC2=C(C=C1)[C@H](CC2)NC3=C4C(=NC=N3)N(C=C4)[C@@H]5C[C@H]([C@H](C5)O)COS(N)(=O)=O</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as cyclopentanols, pyrrolopyrimidine, indanes, secondary amino compound, sulfamidate.
The molecule <smiles>[O-]P([O-])([O-])=[Se]</smiles> is A trivalent inorganic anion obtained by removal of all three protons from selenophosphoric acid. It has the role of human metabolite. It is also related to or classified as phosphorus oxoanion, trivalent inorganic anion.
The molecule <smiles>CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@@H](CC[C@]21CO1)OC(=O)[C@@H](C)CC)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata that is ajugatakasin A in which both of the 2-methylbutenoate ester goups have been hydrogenated to the corresponding 2-methylbutanoates. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9S,10S)-12-[(2S)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)[O-])OC2=O)O</smiles> is a gibberellin carboxylic acid anion obtained by deprotonation of the carboxy group of gibberellin A3. It has a role as a plant metabolite. It is a conjugate base of a gibberellin A3.
The molecule <smiles>CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N</smiles> is an amphipathic bisbiguanide with a structure consisting of two (2-ethylhexyl)guanide units linked by a hexamethylene bridge. It has a role as an antibacterial agent.
The molecule <smiles>C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 14 and carries an S-hydroxy group at position 13. It has a role as an antifungal agent and a metabolite. It is a labdane diterpenoid and a tertiary alcohol.
The molecule <smiles>C1C(C(C(O1)O)O)O</smiles> is a triol consisting of tetrahydrofuran with three hydroxy substituents located at position 2, 3 and 4. It is a member of oxolanes, a triol and a lactol.
The molecule <smiles>CCCC(=O)OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)ON2C(=O)C3C4CC(C=C4)C3C2=O)C(N)=O)[C@@H]1O</smiles> is A glycopeptide obtained by formal condensation of the carboxy group of 6-O-butyrylated muramyl dipeptide with the hydroxy group of N-hydroxy-5-norbornene-2,3-dicarboxylmide. It has the role of hapten. It is also related to or classified as glycopeptide . It is also related to or classified as butyrate ester .
The molecule <smiles>C1CCC2=C(C1)N3C(=O)C(=CN=C3S2)NC(=O)C4=CC=C(C=C4)F</smiles> is 4-fluoro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@]2(CC(CC([C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C1)[H])(CC[C@@H]4O)[H])C)[H])C)=O)=O)[H]</smiles> is 17beta-hydroxyandrostan-1,3-dione. It is also related to or classified as steroid 1,3-dione . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as anabolic androgenic steroid.
The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CO</smiles> is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.    It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as triol, carbobicyclic compound, diterpene lactone.
The molecule <smiles>C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)C)[C@@H](C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of dihydroartemisinic acid. The major species at pH 7.3. It is a conjugate base of a dihydroartemisinic acid.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)COP(O)(O)=O</smiles> is sedoheptulose 1,7-bisphosphate. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is sedoheptulose. It is a conjugate acid of sedoheptulose 1,7-bisphosphate(4-). It is also related to or classified as ketoheptose phosphate, sedoheptulose derivative.
The molecule <smiles>CCCCCC(C(C(/C=C/C#CC#CC(C=C)O)OC)OCCCCC(=O)OC)O</smiles> is an acetylenic compound that is (8E)-heptadeca-1,8-diene-4,6-diyne substituted by hydroxy group at positions 6 and 15, a methoxy group at position 8 and a (5-methoxy-5-oxopentyl)oxy group at position 7. Isolated from Centella asiatica, it exhibits antineoplastic activity. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diether, a secondary alcohol, a diol, an acetylenic compound and a methyl ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.
The molecule <smiles>C=1C(=CC(=C(O)C1OC)OC)C([O-])=O</smiles> is A methoxybenzoate that is the conjugate base of syringic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as hydroxybenzoate, methoxybenzoate.
The molecule <smiles>CCCCCCCCCCCCCCC(N)C(O)=O</smiles> is an alpha-amino fatty acid of chain length C16. It is also related to or classified as alpha-amino fatty acid.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@H](C)CO</smiles> is 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2)C(=O)C=C1C3=CC=CC=C3</smiles> is Mosloflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C\C=C(/C)C(=O)OC[C@@]12[C@H](C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]2(O)CCl)OC(C)=O</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as enoate ester . It is also related to or classified as diterpene lactone.
The molecule <smiles>Clc1ccc2Oc3ccccc3N=C(N3CCNCC3)c2c1</smiles> is A dibenzooxazepine compound having a chloro substituent at the 2-position and a piperazin-1-yl group at the 11-position. It has the role of geroprotector. It has the role of antidepressant. It has the role of adrenergic uptake inhibitor. It has the role of dopaminergic antagonist. It has the role of serotonin uptake inhibitor. It is also related to or classified as dibenzooxazepine.