mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C</smiles> is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.
The molecule <smiles>Cn1cnc2[nH]c(=N)[nH]c(=O)c12</smiles> is A 7-methylguanine that is 1,2,3,7-tetrahydro-6H-purin-6-one substituted by an imino group at position 2 and a methyl group at position 7. It is also related to or classified as 7-methylguanine .
The molecule <smiles>CCN(CC)C1=C(C=C(C=C1)N)S(=O)(=O)NC2=CC=CC=C2OC</smiles> is 5-amino-2-(diethylamino)-N-(2-methoxyphenyl)benzenesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>OC(=O)C=CC=CC=CC=CC=CCCCCCCCCCCCCC</smiles> is Tetracosapentenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)N3C=C[N+](=C3)CC(C4=C(C=C(C=C4)Cl)Cl)OCC5=C(C=C(C=C5)Cl)Cl)Cl</smiles> is an imidazolium ion that is imidazolium cation substituted by a bis(4-chlorophenyl)methyl group at position 1 and a 2-[(2,4-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 3. It acts as an inhibitor of calmodulin, a calcium binding messenger protein. It has a role as an inhibitor.
The molecule <smiles>ClCBr</smiles> is A halomethane that is chloromethane in which one of the hydrogens has been replaced by a bromine atom. It is also related to or classified as halomethane .
The molecule <smiles>CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 33:2 in which the 1- and 2-acyl groups are specified as pentadecanoyl and linoleoyl respectively. It derives from a pentadecanoic acid and a linoleic acid.
The molecule <smiles>Cl[Zr](Cl)(Cl)Cl</smiles> is a zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has a role as a catalyst. It is a zirconium coordination entity and an inorganic chloride.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-).
The molecule <smiles>CC(=O)N1C(=O)C(=O)c2ccccc12</smiles> is an indoledione consisting of isatin carrying an N-acetyl substituent. Its functional parent is isatin. It is also related to or classified as indoledione.
The molecule <smiles>COc1cc(\C=C\C(=O)NCCc2ccc(O)cc2)ccc1O</smiles> is N-feruloyltyramine. It has the role of metabolite. It is also related to or classified as tyramines.
The molecule <smiles>O(P(OCC(COP(OC[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O)(O)=O)O)(O)=O)C[C@@H](COC(CCCCCCCCCC=CCCCCCC)=O)OC(CCCCCCCCCC=CCCCCCC)=O</smiles> is A cardiolipin in which all four of the phosphatidyl acyl groups are specified as octadec-11-enoyl. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as cardiolipin .
The molecule <smiles>O([C@H](CCNC)C1=CC=CC=C1)C2=C(C=C(O)C=C2)C</smiles> is 4-Hydroxyatomoxetine. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C/C(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A ketoretinoic glucuronide obtained by the glycosylation of the carboxy group of all-trans-4-oxoretinoic acid with beta-glucuronic acid. Its functional parent is all-trans-4-oxoretinoic acid. It is a conjugate acid of 1-O-(4-oxoretinoyl)-beta-D-glucuronate.  It is also related to or classified as enone . It is also related to or classified as beta-D-glucosiduronic acid, ketoretinoic acid glucuronide.
The molecule <smiles>CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6.Cl</smiles> is the hydrochloride salt of conivaptan. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2, and is used for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has a role as a vasopressin receptor antagonist. It contains a conivaptan.
The molecule <smiles>C[N@+]1(CCC2=CC(=C(C(=C2[C@H]1CC3=CC(=C(C(=C3)OC)OC)OC)OC)OC)OC)CCCOC(=O)CCC(=O)OCCC[N@@+]4(CCC5=CC(=C(C(=C5[C@H]4CC6=CC(=C(C(=C6)OC)OC)OC)OC)OC)OC)C.[Cl-].[Cl-]</smiles> is the dichloride salt of (1R,2S,1'R,2'S)-doxacurium. It is a chloride salt, a quaternary ammonium salt and a diester. It is an enantiomer of a (1S,2R,1'S,2'R)-doxacurium chloride.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[[(4-methoxyanilino)-oxomethyl]-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(\C=C\C(=O)NCC(O)=O)ccc1O</smiles> is N-feruloylglycine. It is a conjugate acid of N-feruloylglycinate. It is also related to or classified as N-acylglycine .
The molecule <smiles>CC(C)=CCCC(C)=CCCC(C)=CC(O)=O</smiles> is A methyl-branched, trienoic fatty acid consisting of dodeca-2,6,10-trienoic acid having three methyl substituents at the 3-, 7- and 11-positions. It has the role of signalling molecule. Its functional parent is dodeca-2,6,10-trienoic acid. It is also related to or classified as methyl-branched fatty acid, trienoic fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1C2(CN1CC3=CC=NC=C3)[C@H]([C@@H](N2CC4=CC=NC=C4)CO)C5=CC=CC=C5</smiles> is [(2R,3S)-3-phenyl-1,6-bis(pyridin-4-ylmethyl)-1,6-diazaspiro[3.3]heptan-2-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)NCCCCN</smiles> is an N-monoacetylalkane-alpha,omega-diamine that is the N-monoacetyl derivative of putrescine. It has the role of metabolite. It has the role of mouse metabolite. It is also related to or classified as N-substituted putrescine, N-monoacetylalkane-alpha,omega-diamine.
The molecule <smiles>CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is an N-alkylpiperazine in which one nitrogen of the piperazine ring is substituted by a methyl group, while the other is substituted by a diphenylmethyl group. It has a role as an antiemetic, a cholinergic antagonist, a central nervous system depressant, a local anaesthetic and a H1-receptor antagonist.
The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)=O)/C)/C</smiles> is A retinoid that is 5,6-epoxyretinoic acid in which the carboxy proton has been replaced by a beta-D-glucuronyl residue. It has the role of rat metabolite. Its functional parent is 5,6-epoxyretinoic acid. It is a conjugate acid of 1-O-(5,6-epoxyretinoyl)-beta-D-glucuronate.  It is also related to or classified as retinoid . It is also related to or classified as epoxide . It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H]3C(=O)N[C@H](C(=O)N3)CC4=CNC5=CC=CC=C54</smiles> is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione substituted by 1H-indol-3-ylmethyl groups at positions 3 and 6 respectively. Isolated from Penicillium species, it exhibits antibacterial activity. It has a role as an antibacterial agent and a Penicillium metabolite. It is a member of 2,5-diketopiperazines and an indole alkaloid.
The molecule <smiles>CC/C=C\\CC1=C([C@H](CC1=O)O)C</smiles> is a beta-hydroxy ketone that is (ZZ,S)-cinerolone in which the (2Z)-but-2-en-1-yl substituent has been replaced by a (2Z)-pent-2-en-1-yl group. It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a monoterpenoid and a secondary allylic alcohol.
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](OC([C@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is the D-enantiomer of histidinium(1+). It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-histidine. It is also related to or classified as histidinium(1+) .
The molecule <smiles>C[C@@](O)(CC(O)=O)C(O)=O</smiles> is the D-enantiomer of citramalic acid. It is a conjugate acid of D-citramalate(2-). It is also related to or classified as citramalic acid .
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CC#N)C(O)=O)C(O)=O</smiles> is A dipeptide composed of 3-cyano-L-alanine and L-glutamine joined by a peptide linkage formed from the side-chain of glutamine. It has the role of mouse metabolite. It has the role of plant metabolite. Its functional parent is 3-cyano-L-alanine. Its functional parent is L-glutamine. It is also related to or classified as dipeptide .
The molecule <smiles>[H]C(=N)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-aspartic acid. Its functional parent is L-aspartate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12(C(CCCC1(C)O2)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is A retinoid obtained by epoxidation across the 5,6-double bond of retinoic acid. It has the role of EC 4.1.1.17 (ornithine decarboxylase) inhibitor. It has the role of antineoplastic agent. It has the role of human xenobiotic metabolite. It has the role of rat metabolite. Its functional parent is all-trans-retinoic acid. It is a conjugate acid of 5,6-epoxyretinoate. It is also related to or classified as retinoid . It is also related to or classified as epoxide .
The molecule <smiles>CC(CC(C(=O)[O-])[NH3+])[NH3+]</smiles> is conjugate acid of 2,4-diaminopentanoic acid having both nitrogens protonated and an anionic carboxy group. It is a conjugate acid of a 2,4-diaminopentanoic acid.
The molecule <smiles>CC(=CCC[C@@]1(C2C[C@H]3C1([C@H]3C2)C)C)C</smiles> is a sesquiterpene consisting of a tricyclo[2.2.1.0(2,6)]heptane skeleton substituted by methyl groups at positions 1 and 7 and by a 4-methylpent-3-en-1-yl group at position 7 (the 1S,2R,4S,6R,7R diastereoisomer). It is a sesquiterpene and a bridged compound.
The molecule <smiles>C/C=C(/C=O)\\C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O</smiles> is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol.
The molecule <smiles>CCCCCCC[C@H](O)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 an (S)-3-hydroxyacyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (S)-3-hydroxydecanoyl-CoA; major species at pH 7.3. It is also related to or classified as (S)-3-hydroxyacyl-CoA(4-) . It is also related to or classified as 3-hydroxydecanoyl-CoA(4-) .
The molecule <smiles>[129I]</smiles> is the isotope of iodine with relative atomic mass 128.904988, and nuclear spin 7/2. It is also related to or classified as iodine atom .
The molecule <smiles>C=1NC(=C(CC(=O)[O-])N1)O</smiles> is A monocarboxylic acid anion resulting from the removal of the proton from the carboxy group of 5-hydroxyimidazole-4-acetic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CN(CC(O)=O)C(N)=O</smiles> is the N-carbamoyl derivative of sarcosine. Its functional parent is N-methylglycines. It is a conjugate acid of N-carbamoylsarcosinate. It is also related to or classified as glycine derivative.
The molecule <smiles>C=1(C(CCC(C1C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C(O)=O)/C)/C</smiles> is A hydroxyretinoic glucuronide that is all-trans-4-hydroxyretinoic acid attached to a beta-D-glucuronic acid residue via a glycosidic linkage. Its functional parent is all-trans-4-hydroxyretinoic acid. It is a conjugate acid of 4-(beta-D-glucopyranuronosyloxy)retinoate(2-). It is also related to or classified as beta-D-glucosiduronic acid, hydroxyretinoic glucuronide.
The molecule <smiles>COC(=O)CCC/C=C\\C=C\\C(C/C=C\\C/C=C\\CCCCCO)OO</smiles> is a hydroperoxy fatty ester resulting from the formal condensation of the carboxy group of (5Z,7E,11Z,14Z)-9-hydroperoxy-20-hydroxyicosa-5,7,11,14-tetraenoic acid with methanol. It is a hydroperoxy fatty ester, a fatty acid methyl ester and an omega-hydroxy fatty ester.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCCNC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of anandamide. It is a fatty acid ester and a fatty amide. It derives from an anandamide and an oleic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@@H]([C@H]3O)C=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O</smiles> is a branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022).
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)[O-])O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a monocarboxylic acid anion and organophosphate oxoanion resulting from the deprotonation of both the carboxy group and the phosphate group of ditrans,polycis-dodecaprenyl phosphate-GalA. The major species at pH 7.3. It is an organophosphate oxoanion and a monocarboxylic acid anion. It is a conjugate base of a ditrans,polycis-dodecaprenyl phosphate-GalA.
The molecule <smiles>COC1=C(O)C=CC(=C1)C(=O)OC1CCCCC1</smiles> is A benzoate ester resulting from the formal condensation of the carboxy group of vanillic acid with the hydroxy group of cyclohexanol. It has the role of geroprotector. Its functional parent is cyclohexanol. Its functional parent is vanillic acid.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, benzoate ester.
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O</smiles> is A tetrapeptide composed of L-alanine, L-methionine, L-aspartic acid and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-methionine. Its functional parent is L-alanine. Its functional parent is L-aspartic acid. Its functional parent is L-tyrosine. It is also related to or classified as tetrapeptide .
The molecule <smiles>[Br-]</smiles> is bromide. It is also related to or classified as halide anion . It is also related to or classified as monoatomic bromine.
The molecule <smiles>C1C[C@H](NC1)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an L-proline derivative that is the amide obtained by formal condensation of the carboxy group of L-proline with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-proline derivative.
The molecule <smiles>CCCCCC(C(CCO)NCCCC[C@@H](C(=O)O)NC(=O)C)O</smiles> is an L-lysine derivative in which the alpha-amino nitrogen of the amino acid has entered into amide formation with acetic acid and the epsilon-amino nitrogen carries a 1,4-dihydroxynonan-3-yl substituent. It has been synthesised by reaction of (E)-4-hydroxynon-2-enal (HNE) with N(2)-acetyl-L-lysine, the epsilon amino group of lysine reacting with the double bond function of HNE via formation of a Michael adduct.
The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O</smiles> is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(=O)CCCCCCCCCCC</smiles> is 1-O-hexadecyl-2-O-lauroyl-sn-glycerol. Its functional parent is glycerol. It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol . It is also related to or classified as dodecanoate ester .
The molecule <smiles>C1=CC2=C(C=C1I)/C(=C(\[H])/C3=CC(=C(C(=C3)Br)O)Br)/C(=N2)O</smiles> is gW5074 is a potent and selective c-Raf inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC[C@@](C)(O)\C=C\1</smiles> is A 1(10),5-germacradien-4-ol in which the hydroxy group has R-configuration. It has the role of plant metabolite. It is also related to or classified as 1(10),5-germacradien-4-ol .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is N-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-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]benzenesulfonamide. 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=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5R,6S,9R)-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]-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>O(C[C@H](COP(O)(=O)OC[C@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)O)OC(CCCCCCC/C=C\CCCCCCCC)=O)C(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A member of the class of glycerophosphoglycerols that is sn-glycero-3-phospho-(1'-sn-glycerol) in which the hydroxy hydrogens at positions 1, 2 and 3' have been replaced by oleoyl groups. Its functional parent is oleic acid. It is a conjugate acid of 1,2-dioleoyl-sn-glycero-3-phospho-1'-(3'-oleoyl)-sn-glycerol(1-). It is also related to or classified as glycerophosphoglycerols.
The molecule <smiles>C(CC[NH2+]CCC[NH2+]CCC[NH3+])C[NH3+]</smiles> is tetraanion of thermospermine arising from protonation of all four amino groups; major species at pH 7.3. It is a conjugate acid of a thermospermine.
The molecule <smiles>CC1=CC2=C(O1)C(=O)C(=CC2=O)OC</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is a member of 1-benzofurans and a member of p-quinones.
The molecule <smiles>CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)(2-phenoxyphenyl)acetic acid with the amino group of methylamine. Used for the control of Pyricularia oryzae on rice crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
The molecule <smiles>[C@@]12([C@]3(C(=CCC1)C)CCC2C(C3)(C)C)C</smiles> is alpha-neoclovene. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as an alpha-neoclovene .  It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>NC(=O)c1ccc(cc1)C(O)=O</smiles> is A dicarboxylic acid monoamide resulting from the formal condensation of one of the carboxy groups of terephthalic acid with ammonia. Its functional parent is terephthalic acid. It is also related to or classified as dicarboxylic acid monoamide, carbamoylbenzoic acid.
The molecule <smiles>[H]C(=N)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid anion resuting from removal of a proton from both carboxy groups of N-formimidoyl-L-glutamic acid. It has the role of human metabolite. Its functional parent is L-glutamate(2-). It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C=12OC(=CC(C1C(=C(C(=C2)[O-])O)O)=O)C3=CC=C(C=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)[C@@H](C[C@]34C)F</smiles> is an androstanoid that is androst-4-ene substituted by an alpha-fluoro group at position 2 and a beta-hydroxy group at position 17. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid, a fluorinated steroid and an androstanoid. It derives from a testosterone.