mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C[C@@H]([C@H](O)/C=C/CCCCCCCCCCCCC)NC(CCCCCCCCCCCCCCCCC)=O)[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@]3(O[C@]([C@@H]([C@H](C3)O)NC(=O)C)([C@@H]([C@H](O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)CO)O)[H])C([O-])=O)[C@H]([C@H](O2)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@H]6O[C@@H]([C@@H]([C@@H]([C@H]6O)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C([O-])=O)O)CO)NC(C)=O)O)[C@@H]([C@H]1O)O)CO</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GT1b (d18:1/C18:0); major species at pH 7.3. It is also related to or classified as alpha-Neu5Ac-(2->3)-beta-Gal-(1->3)-beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)]-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(3-) . It is also related to or classified as anionic ganglioside.
The molecule <smiles>C[C@@H](CC1=CC=CC=C1)[NH+](C)CC2=CC=CC=C2.[Cl-]</smiles> is the hydrochloride salt of benzphetamine. A sympathomimetic agent with properties similar to dextroamphetamine, it is used in the treatment of obesity. It has a role as an adrenergic uptake inhibitor, an appetite depressant, a dopamine uptake inhibitor and a sympathomimetic agent. It contains a benzphetamine.
The molecule <smiles>COc1cc(\C=C\C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)\C=C\c2cc(OC)c(O)c(OC)c2)cc(OC)c1O</smiles> is an O-acyl carbohydrate that is beta-D-glucose carrying sinapoyl groups at the 1- and 2-positions. Its functional parent is trans-sinapic acid. Its functional parent is beta-D-glucose. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-leucine, L-alanine, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-proline.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC(=O)\C=C\c1ccc(O)c(OC)c1</smiles> is Docosyl trans-ferulate. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>C\C(C(O)=O)=C(/CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid comprising (Z)-but-2-ene having the three carboxy groups at the 1-, 2- and 3-positions. It has the role of Escherichia coli metabolite. It is a conjugate acid of (Z)-but-2-ene-1,2,3-tricarboxylate. It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(=O)COP(=O)([O-])[O-]</smiles> is a 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoylglycerone 3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-oleoylglycerone 3-phosphate.
The molecule <smiles>O.Cl.CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> is A hydrate that is the monohydrate form of metoclopramide monohydrochloride. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of gastrointestinal drug. It is also related to or classified as hydrate, hydrochloride.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\\CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine zwitterion in which the alk-1-enyl and acyl group are specified as (Z)-hexadec-1-enyl and hexadecanoyl (palmitoyl) respectively. It is a tautomer of a 1-(hexadec-1-enyl)-2-hexadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>O[C@H](CCCCCC=C)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> is (3S,9R,10R)-gensenoyne C. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
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)NC(C)C</smiles> is 1-[[(3R,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]-1-methyl-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>C1[C@H]([C@H](OC2=C1C(=C(C(=C2)O)[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of two molecules of (-)-epicatechin joined by a bond between positions 4 and 6' in beta-configuration. It can be found in grape seeds, in Hibiscus cannabinus (kenaf) root and bark, in apple and in cacao. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a biflavonoid and a polyphenol. It derives from a (-)-epicatechin.
The molecule <smiles>CC[NH+](CC)CCNC(=O)c1cc(Cl)c([NH3+])cc1OC</smiles> is an ammonium ion that is obtained by protonation of both the tertiary amino group and the anilino nitrogen of metoclopramide. It is a conjugate acid of metoclopramide(1+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].O(P(=O)([O-])[O-])P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3]</smiles> is an iron coordination entity composed from Fe(3+) cations and diphosphate(4-) anions in a 4:3 ratio. It is also related to or classified as iron coordination entity.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O</smiles> is a 2-aminooctadecane-1,3-diol having (2S,3R)-configuration. It has a role as an EC 2.7.11.13 (protein kinase C) inhibitor, a human metabolite and a mouse metabolite. It is a conjugate base of a sphinganine(1+).
The molecule <smiles>C/C=C(\\C)/C(=O)NCC(C1=CC(=O)C2=NC=CC3=C2C1=NC4=CC=CC=C34)O</smiles> is an alkaloid that is an enamide obtained by the formal condensation of tiglic acid with 6-(2-amino-1-hydroxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enamide, an enone, an organic heterotetracyclic compound, a secondary alcohol and a secondary carboxamide. It derives from a tiglic acid.
The molecule <smiles>CCCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C</smiles> is (3S,9R,10R)-panaxytriol. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>CCCC[C@@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 16-HETE in which the chiral centre at position 16 has S-configuration. It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a conjugate acid of a 16(S)-HETE(1-). It is an enantiomer of a 16(R)-HETE.
The molecule <smiles>[O-]C(=O)c1ccccc1C(=O)Nc1cccc2ccccc12</smiles> is A monocarboxylic acid anion that is the conjugate base of naptalam; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CC(=O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion resulting from selective deprotonation of the 1-carboxy group of 2-oxoglutaric acid. It has a role as a fundamental metabolite. It derives from a glutarate(1-). It is a conjugate base of a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutarate(2-).
The molecule <smiles>C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O</smiles> is a hydroxyquinolone that is 3-hydroxyuinolin-2(1H)-one which is substituted at position 4 by a phenyl groups. Isolated from the mycelium of several Penicillium species, it exhibits strong antibiotic activity against M. tuberculosis and also against B. subtilis, S. aureus and S. cerevisiae. It has a role as an antibacterial agent and a Penicillium metabolite.
The molecule <smiles>CCCCCCC[C@H](O)\C=C\C#CC#C[C@@H](O)C=C</smiles> is (3S,10S)-panaxydiol. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:2 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (11Z,14Z)-eicosadienoyl respectively. It is a phosphatidylcholine O-38:2 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>COc1cccc(OC)c1C(=O)NNC(=O)c1ccccc1O</smiles> is N'-(2-hydroxybenzoyl)-2,6-dimethoxybenzohydrazide. It has the role of EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>[121Sb]</smiles> is the stable isotope of antimony with relative atomic mass 120.903818, 57.2 atom percent natural abundance and nuclear spin 5/2. It is also related to or classified as antimony(0) . It is also related to or classified as antimony atom .
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)O)O[C@@H]4[C@H](OC([C@@H]([C@H]4O)O)O)CO)CO)CO)O)CO)O)O</smiles> is a linear amino tetrasaccharide consisting of D-glucose at the reducing end having an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at the 4-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCC=C</smiles> is Panaxjapyne C. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
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)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2R)-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]-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>CCCCCCCCCCC/C=C\\CCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselinic acid. The major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and an octadecenoate. It is a conjugate base of a petroselinic acid.
The molecule <smiles>CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O</smiles> is A member of the class of  barbiturates that is barbituric acid in which the hydrogens at position 5 are substituted by prop-2-en-1-yl and pentan-2-yl groups. It has the role of sedative. It has the role of GABA modulator. It has the role of anaesthesia adjuvant. Its functional parent is barbituric acid. It is a conjugate acid of secobarbital(1-). It is also related to or classified as barbiturates .
The molecule <smiles>C(=O)([O-])CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic sodium salt composed of sodium and nitrilotriacetate ions in a 3:1 ratio. It has the role of carcinogenic agent. It has the role of nephrotoxic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>NC(=O)NC([NH3+])C([O-])=O</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is also related to or classified as amino-acid zwitterion, ureas.
The molecule <smiles>CC1=CCC(C1(C)C)C2=CCCC(C2)CO</smiles> is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule <smiles>OC(=O)c1ccccc1-c1c2ccc(O)c([As]3SCCS3)c2oc2c([As]3SCCS3)c(=O)ccc12</smiles> is fluorescein bis-arsenide. It has the role of fluorochrome. It is also related to or classified as xanthene dye.
The molecule <smiles>CCCCCCCC(O)\C=C\C#CC#CC(O)CC</smiles> is Panaxjapyne B. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
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)CC3=CC=NC=C3</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a lignan that is (+)-lyoniresinol substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the root barks of Stemmadenia minima and Lycium chinense, it exhibits antimicrobial activities. It has a role as a metabolite, an antibacterial agent and an antifungal agent. It is a beta-D-glucoside, a dimethoxybenzene, a lignan, a primary alcohol, a monosaccharide derivative, a polyphenol and a member of tetralins. It derives from a (+)-lyoniresinol.
The molecule <smiles>CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide-based amide-type local anaesthetic (amide caine) in which (S)-N-propylpipecolic acid and 2,6-dimethylaniline are combined to form the amide bond. It has the role of local anaesthetic. It is also related to or classified as ropivacaine . It is also related to or classified as piperidinecarboxamide.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C\\C=C\\C(=C\\C(=O)[O-])\\C)/C</smiles> is a retinoate that is the conjugate base of 9-cis-retinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antineoplastic agent, a keratolytic drug, a retinoid X receptor agonist and a metabolite. It is a conjugate base of a 9-cis-retinoic acid.
The molecule <smiles>CCCCCCCCCCCCCCC[14C](=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O[14C](=O)CCCCCCCCCCCCCCC</smiles> is a (14)C-modified compound that is the 1,2-di-O-palmitoyl-derivative of sn-glycero-3-phosphocholine where both palmitoyl groups have (14)C labels at the C-1 position. It has a role as an epitope. It is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) and a (14)C-modified compound.
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)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCC\C=C/CC#CC#C[C@@H](O)CC</smiles> is Panaxjapyne A. It has the role of metabolite. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>CCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z)-henicosapentaenoic acid with the hydroxy group of ethanol.
The molecule <smiles>CCCC[NH+]1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the (R)-(+)-enantiomer of bupivacaine(1+). It is a conjugate acid of dextrobupivacaine. It is also related to or classified as 1-butyl-2-[(2,6-dimethylphenyl)carbamoyl]piperidinium .
The molecule <smiles>CN1CC2CC3=CC(C4C=C(CCC4=O)CC1CN2)C(=O)CC3</smiles> is an alkaloid comprising of a piperazine and cyclohexenone ring systems. Isolated from Penicillium herquei, it exhibits inhibitory activity against platelet aggregation. It has a role as a platelet aggregation inhibitor and a Penicillium metabolite. It is an alkaloid and a cyclic ketone.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O</smiles> is the conjugate base of prostaglandin E2; major species at pH 7.3. It has a role as an oxytocic and a human metabolite. It is a conjugate base of a prostaglandin E2.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O)O)O</smiles> is a linear amino trisaccharide comprising an N,9-O-diacetyl-alpha-neuraminyl residue (2->6)-linked to a beta-D-galactosyl residue, which is in turn linked (1->4) to N-acetyl-beta-D-glucosamine. It is an amino trisaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1C[C@]2(C)[C@]([H])(C[C@@H](O)[C@]3([H])[C@]([H])(CC[C@@]23C)[C@]2(C)CC[C@H](O2)C(C)(C)O)[C@@]2(C)CC[C@H](O)C(C)(C)[C@]12[H]</smiles> is Majonoside-R1. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a C18, long straight-chain monounsaturated fatty acid anion; and the conjugate base of oleic acid, arising from deprotonation of the carboxylic acid group. It has a role as an Escherichia coli metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an oleic acid.
The molecule <smiles>CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A piperidinecarboxamide obtained by formal condensation of the carboxy group of N-butylpipecolic acid with the amino group of 2,6-dimethylaniline. It is also related to or classified as piperidinecarboxamide, tertiary amino compound, aromatic amide.
The molecule <smiles>C1=C(ONC1=O)CN</smiles> is a member of the class of isoxazoles that is 1,2-oxazol-3(2H)-one substituted by an aminomethyl group at position 5. It has been isolated from mushrooms of the genus Amanita. It has a role as a fungal metabolite, a GABA agonist, a psychotropic drug and a oneirogen. It is a member of isoxazoles, a primary amino compound and an alkaloid.
The molecule <smiles>C1[C@H]([C@@H]2[C@@H](C(=O)N1)[NH+]=C(N2)N[C@H]3[C@@H]([C@@H]([C@H]([C@H](O3)CO)OC(=O)N)O)NC(=O)C[C@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])[NH3+])O</smiles> is a primary aliphatic ammonium ion which is obtained from streptothricin D by protonation of the guanidino and amino groups. It is a guanidinium ion and a primary aliphatic ammonium ion. It is a conjugate acid of a streptothricin D.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@@H](O)[C@]2([H])[C@]([H])(CC[C@@]32C)C(\C)=C\CC=C(C)C)C1(C)C</smiles> is Ginsenoside Rg5. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCC)C(=O)O)O</smiles> is a thirty-two membered mycolic acid consisting of 3-hydroxystearic acid having a tetradecyl group at the 2-position. It is a mycolic acid and a 3-hydroxy fatty acid.
The molecule <smiles>O.Cl.CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of dextrobupivacaine hydrochloride. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate .
The molecule <smiles>C[C@@H]([C@H](P(=O)([O-])[O-])SC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an organophosphonate oxoanion obtained by deprotonation of the carboxy and phosphonate groups as well as protonation of the amino group of (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate; major species at pH 7.3. It is an organophosphonate oxoanion and an alpha-amino-acid anion. It is a conjugate base of a (1R,2S)-1-(S-L-cysteinyl)-2-hydroxypropylphosphonate.
The molecule <smiles>CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O</smiles> is a quinolinemonocarboxylic acid having the carboxy group at position 7 as well as oxo and ethyl groups at positions 4 and 1 respectively and a dioxolo ring fused at the 5- and 6-positions. A synthetic antibiotic, it is used in veterinary medicine for the treatment of bacterial infections in cattle, pigs and poultry. It has a role as an antiinfective agent, an antibacterial drug, an enzyme inhibitor, an antimicrobial agent and an antifungal agent. It is a quinolinemonocarboxylic acid, an organic heterotricyclic compound, an aromatic carboxylic acid, an oxacycle and a quinolone antibiotic. It is a conjugate acid of an oxolinate.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@@](C)(O)CCC=C(C)C</smiles> is A ginsenoside found in Panax ginseng and Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antineoplastic agent. It has the role of angiogenesis modulating agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is (20S)-protopanaxadiol.   It is also related to or classified as glycoside . It is also related to or classified as tetracyclic triterpenoid, ginsenoside.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>[I-]</smiles> is a halide anion and a monoatomic iodine. It has a role as a human metabolite. It is a conjugate base of a hydrogen iodide.
The molecule <smiles>O.Cl.CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C</smiles> is the monohydrate form of levobupivacaine hydrochloride. A piperidinecarboxamide-based local anaesthetic, it has a slow onset and long duration of action. It has the role of local anaesthetic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of adrenergic antagonist. It has the role of amphiphile. It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is also related to or classified as 1-butyl-N-(2,6-dimethylphenyl)piperidine-2-carboxamide hydrochloride hydrate .
The molecule <smiles>C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. It is a 26-oxo steroid, a cholestanoid, a steroid aldehyde and a 3-oxo-Delta(4) steroid. It derives from a cholest-4-en-3-one.
The molecule <smiles>O(C=1C=CC2=C(C1)C(=NC(=C2O)C(NCC(O)=O)=O)C)C=3C=CC=CC3</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of 4-hydroxy-1-methyl-7-phenoxyisoquinoline-3-carboxylic acid. It is an inhibitor of hypoxia inducible factor prolyl hydroxylase (HIF-PH). It has the role of EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor. It has the role of EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor. It is also related to or classified as N-acylglycine . It is also related to or classified as isoquinolines, aromatic ether.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@]1([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@]3([H])CC[C@@]21C)[C@](C)(O)CCC=C(C)C</smiles> is A ginsenoside found in Panax japonicus var. major that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-R positions, in which the hydroxy group at position 3 has been converted to the corresponding beta-D-glucopyranosyl-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has the role of antioxidant. It has the role of plant metabolite.   It is also related to or classified as glycoside . It is also related to or classified as tetracyclic triterpenoid, ginsenoside.
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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.