mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NC(=[NH2+])NCCCC([O-])=O</smiles> is zwitterionic form of 4-guanidinobutanoic acid. It is also related to or classified as zwitterion .
The molecule <smiles>CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C</smiles> is a member of the class of bipyridines that is 2,3'-bipyridine which is substituted at the 3, 5, and 6' positions by 4-(methylsulfonyl)phenyl, chlorine, and methyl groups, respectively. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfone, a member of bipyridines and an organochlorine compound.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is A trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions  3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has the role of human metabolite. It is a conjugate acid of 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate. It is also related to or classified as trihydroxy-5beta-cholanic acid.
The molecule <smiles>OC(=O)Cc1ccccc1O</smiles> is A hydroxy monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 2-hydroxyphenyl group. It is a metabolite of phenylalanine and is excreted in the urine of patients suffering from diseases like phenylketonuria. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is acetic acid. Its functional parent is phenol. It is a conjugate acid of (2-hydroxyphenyl)acetate. It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol where alpha-linolenoyl is the 3-acyl group. It is a 1-alpha-linolenoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-alpha-linolenoyl-sn-glycerol.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)C2=C3C(=CO2)C(=O)O[C@H](COC)[C@]13C</smiles> is wortmannin. It has the role of radiosensitizing agent. It has the role of anticoronaviral agent. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of Penicillium metabolite. It has the role of autophagy inhibitor. It is also related to or classified as delta-lactone .   It is also related to or classified as acetate ester . It is also related to or classified as organic heteropentacyclic compound, cyclic ketone.
The molecule <smiles>CCCCCC(=O)C=CC=CCCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is an enone and an oxooctadecadienoic acid.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@H]1CC[C@@H]2C4=CC(=O)OC4)CCC5[C@@]3(CCCC5)C</smiles> is a steroid lactone that is a C23 steroid with methyl groups at C-10 and C-13 and a butenolide ring at C-17. It is a steroid fundamental parent and a member of cardenolides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(=O)(O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide.
The molecule <smiles>Cc1c(CCC(O)=O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> is coproporphyrin III. It has the role of human metabolite. It is a conjugate acid of coproporphyrin III(4-). It is also related to or classified as coproporphyrin.
The molecule <smiles>CC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to an -N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It occurs in Lepidium sativum (garden cress) and Armoracia lapathifolia (horseraddish). A flavour component; the hydrolysis product, ethyl isothiocyanate, is very pungent and garlic-like.
The molecule <smiles>Ic1c[nH]c(=O)[nH]c1=O</smiles> is an organoiodine compound consisting of uracil having an iodo substituent at the 5-position. It has the role of antimetabolite. Its functional parent is uracil. It is also related to or classified as organoiodine compound .
The molecule <smiles>COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O</smiles> is A dimethoxyflavone that is the 3,7-di-O-methyl derivative of quercetagetin. Its functional parent is quercetagetin. It is a conjugate acid of 3',4',5,6-tetrahydroxy-3,7-dimethoxyflavone(1-).  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as dimethoxyflavone.
The molecule <smiles>C(\C1=[N+](C=2C=CC=CC2S1)CCCS([O-])(=O)=O)=C(\C=C\3/N(C4=C(S3)C=CC(=C4)OC)CC)/OC</smiles> is 3-[2-[(E,3E)-3-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-2-methoxyprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent. It is also related to or classified as benzothiazoles.
The molecule <smiles>CC(C(=O)O)NCCCC[C@@H](C(=O)O)N</smiles> is a L-lysine derivative formed during the reaction between methylglyoxal and protein. CEL is a homologue of N(epsilon)-(carboxymethyl)lysine (CML), an advanced glycation end-product that is formed on reaction of glyoxal or glycolaldehyde with protein and on oxidative cleavage of fructoselysine, the Amadori adduct formed on glycation of protein by glucose. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O</smiles> is a quinolone and a secondary alcohol. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, an antiglaucoma drug, an anti-arrhythmia drug and a sympatholytic agent. It is a conjugate base of a carteolol(1+).
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)C(CC(=O)O)C(=O)C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-benzoylsuccinic acid.
The molecule <smiles>C=1(C=C(C(=C(C1)OC)Br)OC)CC=2C(=NC(=NC2)N)N</smiles> is an aminopyrimidine that is 2,4-diaminopyrimidine in which the hydrogen at position 5 has been replaced by a 4-bromo-3,5-dimethoxybenzyl group. It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is also related to or classified as bromobenzenes, aminopyrimidine, methoxybenzenes.
The molecule <smiles>[H][C@@]1(CCc2c(C)ccc(O)c2O)C(=O)CC[C@]2(C)C(=O)CC[C@@]12[H]</smiles> is A seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears hydroxy groups at positions 3 and 4. It is also related to or classified as seco-androstane.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](CCCCCCCC(=O)[O-])OO</smiles> is a (10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate that has R configuration at the chiral centre. It is a conjugate base of a (9R,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoic acid. It is an enantiomer of a (9S,10E,12Z,15Z)-9-hydroperoxyoctadeca-10,12,15-trienoate.
The molecule <smiles>CCC[C@H](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-) obtained by deprotonation of the phosphate and diphosphate OH groups of (R)-3-hydroxyoctanoyl-CoA. It is a (R)-3-hydroxyacyl-CoA(4-), a 3-hydroxy fatty acyl-CoA(4-), a medium-chain fatty acyl-CoA(4-) and a short-chain (R)-3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (R)-3-hydroxyhexanoyl-CoA.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C=C4O)C5=CC6=C(O5)C=C(C=C6)O)O</smiles> is a member of the class of 1-benzofurans isolated from Sorocea muriculata that has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a member of resorcinols, a member of 1-benzofurans and an aromatic ketone.
The molecule <smiles>CC1=CN(C(=O)NC1C2=C(C(=NC(=O)N2[C@H]3C[C@@H]([C@H](O3)CO)O)N)O)[C@H]4C[C@@H]([C@H](O4)CO)O</smiles> is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)O)O)O)O</smiles> is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a GDP-L-fucose.
The molecule <smiles>CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1</smiles> is a racemate composed of equal amounts of (R)- and (S)-proglumide. A non-selective CCK antagonist that was used primarily for treatment of stomach ulcers, but has been replaced by newer drugs. It has a role as a drug metabolite, a xenobiotic metabolite, a cholinergic antagonist, an anti-ulcer drug, a cholecystokinin antagonist, a gastrointestinal drug, a delta-opioid receptor agonist and an opioid analgesic. It contains a (R)-proglumide and a (S)-proglumide.
The molecule <smiles>[H][C@@]12O[C@]3([H])C=C(C)CC[C@]3(C)[C@@](C)(C[C@H]1O)[C@]21CO1</smiles> is A trichothecene mycotoxin produced by Fusarium graminearum. It is a biosynthetic precursor in the synthesis of T2-toxin. It has the role of fungal metabolite. It is also related to or classified as secondary alcohol .  It is also related to or classified as trichothecene . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@H](C(=O)OC1C=CC(C=C1)(CC(=O)C(=O)O)C(=O)O)O</smiles> is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It derives from a (R)-lactic acid.
The molecule <smiles>N1/C(/C(/C2=C1C=CC=C2)=N/O)=C/3\C(NC4=C3C=CC=C4)=O</smiles> is A member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of osteogenesis regulator. It has the role of neuroprotective agent. It has the role of anti-obesity agent. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as alkaloid . It is also related to or classified as ketoxime . It is also related to or classified as ring assembly, oxindoles, bisindole.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A very long-chain fatty acid that is tricosane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has the role of plant metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of tricosanoate. It is also related to or classified as very long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C</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 a role as a protective agent and a plant metabolite. It is an organic heterotetracyclic compound, a polyphenol, a chromenochromene, an extended flavonoid and a cyclic ketone.
The molecule <smiles>C[C@](CC1=CC(=C(C=C1)O)OC)(C(=O)O)N</smiles> is an L-tyrosine derivative in which the tyrosine skeleton is substituted with a methoxy group at C-3 of the phenyl ring and with a methyl group at the alpha carbon. It can also be regarded as a 3-O-methyl,alpha-methyl derivative of L-dopa. It derives from an alpha-methyl-L-dopa.
The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CCC(=O)[O-])C)C(=C4C)CCC(=O)[O-])C(=C3C)CCC(=O)[O-])=C(C2C)CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the four carboxy groups of coproporphyrin III; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CCC(C)CCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is hexadecasphingosine substituted at position 14 by a methyl group.  It is also related to or classified as sphingoid . It is also related to or classified as aminodiol.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N</smiles> is a six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has a role as a human metabolite. It is a conjugate acid of a beta-casomorphin-6 (human)(1-).
The molecule <smiles>C=1(C(=CN=C(N1)N)CC=2C=3C=C[C@](OC3C(=C(C2)OC)OC)(C4CC4)[H])N</smiles> is A 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine in which the chiral centre has R configuration. It has the role of antibacterial drug. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is also related to or classified as 5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine .
The molecule <smiles>NCCCC(N)C(O)=O</smiles> is an alpha-amino acid that is pentanoic acid bearing two amino substituents at positions 2 and 5. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It has the role of algal metabolite. It is a conjugate acid of ornithinate. It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=O)NCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O</smiles> is a dipeptide that is the N-acetyl derivative of carnosine. It has a role as a metabolite. It derives from a carnosine.
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H](C[NH3+])O)O)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid; major species at pH 7.3. It is a conjugate base of a CMP-8-amino-3,8-dideoxy-alpha-D-manno-oct-2-ulosonic acid.
The molecule <smiles>S(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](NC(=O)C)[C@H](O[C@@H]([C@@H]4O)CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)(O)(=O)=O</smiles> is [(2R,3R,4S,5R,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C</smiles> is a furoic acid that is furan-3-carboxylic acid substituted by a methyl group at position 4, a propyl group at position 5 and a 2-carboxyethyl group at position 2. It is a potent uremic toxin that has been found to accumulate in human serum of patients with chronic kidney diseases. It has a role as a uremic toxin and a human metabolite. It is a furoic acid and a dicarboxylic acid. It is a conjugate acid of a 3-carboxy-4-methyl-5-propyl-2-furanpropanoate.
The molecule <smiles>C(=O)(C1=CC(=C(C=C1)O)O)[O-]</smiles> is A dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. Its functional parent is benzoate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is conjugate base of 5-phospho-D-ribosylamine having an anionic phosphate and a cationic amino group; major species at pH 7.3. It is a conjugate base of a 5-phospho-D-ribosylamine.
The molecule <smiles>C[C@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO)C)O</smiles> is a sesquiterpene lactone obtained by formal hydrogenation across the 11,13-double bond of lactucin. Found in chicory It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, a secondary alcohol, a sesquiterpene lactone and a primary alcohol. It derives from a lactucin.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino pentasaccharide comprising of beta-D-gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-gal-(1->4)-D-glc in which the D-glc residue is substituted by an alpha-L-Fuc group at position 3. It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C=1(N2[C@](SCC1COC(N)=O)([C@@](C2=O)(NC(/C(=C\CC)/C=3N=C(SC3)N)=O)[H])[H])C(=O)O</smiles> is A cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has the role of antibacterial drug. It is also related to or classified as secondary carboxamide .  It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid .  It is also related to or classified as enamide . It is also related to or classified as carbamate ester, 1,3-thiazoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@H](O)[C@@H](O)C(O)O[C@@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-alpha-D-galactopyranose residue and a D-galactopyranose residue joined in sequence by a (1->4) glycosidic bond. It is also related to or classified as amino disaccharide, glycosylgalactose derivative.
The molecule <smiles>C(CCN)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of the alpha-amino acid lysine. It has a role as a bacterial metabolite and a fungal metabolite. It is a lysine and a D-alpha-amino acid. It is a conjugate base of a D-lysinium(1+). It is a conjugate acid of a D-lysinate. It is an enantiomer of a L-lysine.
The molecule <smiles>C[C@@H](CCCC(C)C)COS(=O)(=O)[O-]</smiles> is the (S)-enantiomer of 2,6-dimethylheptyl sulfate. It has been isolated from Daphnia pulex. It is a conjugate base of a (2S)-2,6-dimethylheptyl hydrogen sulfate. It is an enantiomer of a (2R)-2,6-dimethylheptyl sulfate.
The molecule <smiles>C=1C2=C(C=C(C(ON3C4=C(N=N3)C=CC=C4)=O)C1)C=CN2</smiles> is Benzotriazol-1-yl 1H-indole-5-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl</smiles> is a substituted phenothiazine in which the ring nitrogen at position 10 is attached to C-3 of an N,N-dimethylpropanamine moiety. It has a role as a phenothiazine antipsychotic drug, an antiemetic, a dopaminergic antagonist, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines, an organochlorine compound and a tertiary amine.
The molecule <smiles>C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.O.O.Cl</smiles> is a hydrate that is the dihydrate of amiloride hydrochloride. It has a role as a diuretic and a sodium channel blocker. It contains an amiloride hydrochloride.
The molecule <smiles>COc1cc(cc(OC)c1OC)C(F)(F)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCCc1ccccc1)CCCc1cccnc1</smiles> is fkb-001. Its functional parent is L-pipecolate ester. It is also related to or classified as organofluorine compound .
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=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(=C(OC)C=C(OC)C2)C(=O)/C=C/C3=C(OC)C=C(OC)C=C3)CO</smiles> is 4,6,2',4'-Tetramethoxychalcone 2'-beta-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
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=C(C=C3)C)[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-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=CO[C@H]([C@@H]([C@@H]1CC(=O)O)C=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside.
The molecule <smiles>CNc1ncnc2[nH]cnc12</smiles> is A methyladenine that is 9H-purin-6-amine substituted by a methyl group at the amino nitrogen. It has the role of human metabolite. It is also related to or classified as 6-alkylaminopurine . It is also related to or classified as methyladenine.
The molecule <smiles>C1[C@@H]([C@H](OC1O)COP(=O)(O)O)O</smiles> is the furanose form of 2-deoxy-D-ribose 5-phosphate. It derives from a D-ribose. It is a conjugate acid of a 2-deoxy-D-ribofuranose 5-phosphate(2-).
The molecule <smiles>CC=C=C</smiles> is buta-1,2-diene. It is also related to or classified as allenes . It is also related to or classified as butadiene .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(OC)=C(OC)C=C3)CO</smiles> is Okanin 3,4-dimethyl ehter 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)NCC(CN2CCC2)C3=CN=CC=C3</smiles> is a member of the class of azetidines that is propylazetidine substituted by a 3-pyridyl group position 2 and a 4-toluenesulfonamido group at position 3. It is a member of azetidines, a member of pyridines and a sulfonamide.
The molecule <smiles>[H][C@@]12CC[C@@H]3C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@@](C)(CCC[C@@]21C)C(O)=O</smiles> is A C20-gibberellin, initially identified in Gibberella fujikuroi, in which the gibbane skeleton carries 1beta- and 4aalpha-methyl groups, 1alpha- and 10beta-carboxy substituents, and a methylene group at C-8 (all gibbane numberings). It is a conjugate acid of gibberellin A12(2-). It is also related to or classified as C20-gibberellin, dicarboxylic acid.
The molecule <smiles>CNCC1=CNC2=CC=CC=C21</smiles> is an aminoalkylindole that is indole carrying a methylaminomethyl substituent at postion 3. It has a role as a plant metabolite. It is an aminoalkylindole, a secondary amino compound and an indole alkaloid.
The molecule <smiles>C[S@](=O)CC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-methionine (S)-S-oxide. It is also related to or classified as amino-acid zwitterion.