mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the bis(quaternary ammonium) dication obtained by N,N'-dimethylation of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane.  It is also related to or classified as quaternary ammonium ion . It is also related to or classified as carbamate ester.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(N4CCOCC4)O)[C@@H](O)[C@H]3O</smiles> is an organic phosphoramidate obtained by formal condensation of the phosphate group of AMP with the amino group of L-morpholine. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organic phosphoramidate, morpholines.
The molecule <smiles>C1(CCC(=CC1)C)C(C)C</smiles> is A monoterpene that is cyclohexene carrying methyl and isopropyl substituents at positions 1 and 4 respectively. It is also related to or classified as cycloalkene . It is also related to or classified as monoterpene .
The molecule <smiles>C1C(O1)CCl.C(CNCCN)N.Cl</smiles> is the hydrochloride of colestipol, a highly cross-linked, high molecular weight copolymer of diethylenetriamine and epichlorohydrin (hydrochloride), with approximately 1 out of 5 amine nitrogens protonated. It is used for binding bile acids in the intestine, inhibiting their reabsorption. It has a role as an anticholesteremic drug. It contains a colestipol.
The molecule <smiles>OC[C@H]([C@H](O)[C@@H]([C@@H](CO)O)O)O</smiles> is A hexitol that is hexane-1,2,3,4,5,6-hexol having (2R,3R,4S,5R) configuration; the D-enantiomer of altritol. It has the role of marine metabolite. It has the role of algal metabolite. It is also related to or classified as hexitol .
The molecule <smiles>C[C@@H](CC[C@H](C(=O)O)N)N</smiles> is a diamino acid that is hexanoic acid carrying two amino substituents at positions 2 and 5 (the 2R,5S-diastereomer). It derives from a D-norleucine. It is a conjugate base of a (2R,5S)-2,5-diammoniohexanoate.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H]3O</smiles> is an L-valyl ester obtained by formal condensation of the carboxy group of L-valine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as L-valyl ester, purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)[O-])OC</smiles> is A phenolate anion that is the conjugate base of 4'-O-methylxanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>CC(C)C[C@H](N[C@@H](CC1=CN=CN1CC1=CC(Cl)=CC(Cl)=C1)C(O)=O)C(O)=O</smiles> is A L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0.44 nM) which was in clinical development for the treatment of ulcerative colitis. It has the role of EC 3.4.17.23 (angiotensin-converting enzyme 2) inhibitor. It has the role of anti-inflammatory agent. It is also related to or classified as dichlorobenzene . It is also related to or classified as L-leucine derivative, L-histidine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of octadecanoic acid. It is a N-(long-chain-acyl)ethanolamine, a N-(saturated fatty acyl)ethanolamine and a N-acylethanolamine 18:0. It derives from an octadecanoic acid.
The molecule <smiles>[Br-].[Br-].CN(CCCCCCCCCCN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C)C(=O)Oc1cccc(c1)[N+](C)(C)C</smiles> is the methobromide salt of the N,N'-bis[3-(dimethylamino)phenyl carbamate] derivative of 2,13-diazatetradecane. It is an inhibitor of acetylcholinesterase and pseudocholinesterase, with a long duration of action. It is used in the treatment of chronic open-angle glaucoma: in the eye, it causes constriction of the iris sphincter muscle and the ciliary muscle, facilitating the outflow of the aqueous humor and so reducing intraocular pressure. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as bromide salt, carbamate ester, quaternary ammonium salt.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])OC</smiles> is A phenolate anion that is the conjugate base of xanthogalenol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>C=CC[S@](=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion that is allin in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as an antimicrobial agent, an antioxidant, a cardioprotective agent, a neuroprotective agent and a plant metabolite. It is a tautomer of an alliin.
The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC=3C(=NC=NC32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC=6C(=NC=NC65)N)COP(=O)(O)O)(=O)O</smiles> is A 5'-phospho-(3'->5')-dinucleotide composed from two AMP residues. It has the role of Mycoplasma genitalium metabolite. It is a conjugate acid of pApA(3-). It is also related to or classified as 5'-phospho-(3'->5')-dinucleotide.
The molecule <smiles>C=1C(=CC=CC1)[S+](C)[O-]</smiles> is A sulfoxide resulting from the formal oxidation of the sulfur atom of thioanisole. Its functional parent is thioanisole. It is also related to or classified as sulfoxide . It is also related to or classified as benzenes.
The molecule <smiles>[H][C@@]12[C@H](OC(=O)CCN(C)C)[C@H](OC(C)=O)[C@@]3(C)O[C@](C)(CC(=O)[C@]3(O)[C@@]1(C)[C@@H](O)CCC2(C)C)C=C</smiles> is A carboxylic ester resuting from the formal condensation of the carboxy group of N,N-dimethyl-beta-alanine with the 6-hydroxy group of forskolin. It is an adenylate cyclase activator. It has the role of vasodilator agent. It has the role of antihypertensive agent. It has the role of cardiotonic drug. It has the role of adenylate cyclase agonist. Its functional parent is forskolin. It is also related to or classified as diol .   It is also related to or classified as acetate ester .  It is also related to or classified as carboxylic ester . It is also related to or classified as organic heterotricyclic compound, cyclic ketone, tertiary amino compound.
The molecule <smiles>C([C@@H](C(=O)[O-])NC=O)C(=O)[O-]</smiles> is a doubly-charged N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups of N-formyl-L-aspartic acid. It is a N-acyl-L-alpha-amino acid anion and a dicarboxylic acid dianion. It derives from a L-aspartate(2-). It is a conjugate base of a N-formyl-L-aspartic acid.
The molecule <smiles>CCCC[NH+]1CCCCC1C(=O)NC2=C(C=CC=C2C)C</smiles> is a racemate composed of equimolar amounts of dextrobupivacaine(1+) and levobupivacaine(1+). It contains a levobupivacaine(1+) and a dextrobupivacaine(1+). It is a conjugate acid of a bupivacaine.
The molecule <smiles>C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(O)=O</smiles> is L-rhamnonic acid. It is a conjugate acid of L-rhamnonate. It is also related to or classified as rhamnonic acid.
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](NC(=O)C)[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]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>C1C=C[C@H]([C@H]2C1=NC3=CC=CC=C3N2)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and an aromatic amino-acid anion. It is a conjugate base of a (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1-carboxylic acid.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC([C@H](CC=4N=CNC4)N)=O)[C@H]3O</smiles> is an L-histidine derivative that is the ester obtained by formal condensation of the carboxy group of L-histidine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-histidine derivative.
The molecule <smiles>CCCCC/C=C\\C[C@H]1[C@@H](O1)/C=C/[C@H](C/C=C\\CCCC(=O)O)O</smiles> is a hepoxilin A3 in which the stereocentre at position 8 has S-configuration It is a conjugate acid of an (8S)-hepoxilin A3(1-).
The molecule <smiles>ClC(=O)C1=CC=C(C=C1)C#N</smiles> is an acyl chloride consisting of benzoyl chloride in which the hydrogen at position 4 is replaced by a cyano group. Its functional parent is benzoyl chloride. It is also related to or classified as nitrile . It is also related to or classified as benzenes, acyl chloride.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is nonadecanoic acid in which the 18-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid and a long-chain fatty acid. It derives from a nonadecanoic acid.
The molecule <smiles>[C@@H]1(N2C(NC(=O)C(=N2)C)=O)O[C@H](CO)[C@H](C1)O</smiles> is A N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has the role of Mycoplasma genitalium metabolite. It has the role of antiviral agent. Its functional parent is 6-azathymine. It is also related to or classified as N-glycosyl-1,2,4-triazine, nucleoside analogue.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)[O-])O</smiles> is A phenolate anion that is the conjugate base of xanthohumol, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion.
The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCOP(=O)(N1CCOCC1)N1CCOCC1</smiles> is 2-(perfluorooctyl)ethyl dimorpholinophosphinate. It has the role of nonionic surfactant. It is also related to or classified as organofluorine compound . It is also related to or classified as morpholines, phosphinamidate.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoyl-CoA(4-).
The molecule <smiles>OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12</smiles> is A dihydroxyanthraquinone that is 1,4-dihydroxy-9,10-anthraquinone which is substituted by 6-hydroxy-1,4-diazahexyl groups at positions 5 and 8. It has the role of analgesic. It has the role of antineoplastic agent. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>NC(=N)NCCC[C@H](NC(=O)C1=C(NS(=O)(=O)C2=CC=CC3=NSN=C23)C=CS1)C(O)=O</smiles> is A member of the class of thiophenes that is thiophene substituted by a carbonyl-L-arginine and (2,1,3-benzothiadiazole-4-sulfonyl)amino groups at positions 2 and 3. It is an inhibitor of the neuropilin-1 and VEGF-A interaction and a potential anti-cancer agent. It has the role of neuropilin receptor antagonist. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It is also related to or classified as secondary carboxamide .  It is also related to or classified as sulfonamide . It is also related to or classified as thiophenes, dicarboxylic acid monoamide, benzothiadiazole, L-arginine derivative.
The molecule <smiles>OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=C2[C@@H]([C@H](OC2=C(O)C=C1)C1=CC(O)=C(O)C=C1)C(=O)O[C@H](CC1=CC(O)=C(O)C=C1)C(O)=O</smiles> is A member of the class of 1-benzofurans that is an antioxidant and free radical scavenging compound extracted from S. miltiorrhiza. It has the role of antioxidant. It has the role of antidepressant. It has the role of hypoglycemic agent. It has the role of antineoplastic agent. It has the role of hepatoprotective agent. It has the role of osteogenesis regulator. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of cardioprotective agent. It has the role of autophagy inhibitor.  It is also related to or classified as catechols .   It is also related to or classified as enoate ester . It is also related to or classified as polyphenol, dicarboxylic acid, 1-benzofurans.
The molecule <smiles>C[C@H](C(=O)O)N[C@@H](CCCN=C(N)N)C(=O)O</smiles> is the (1R)-1-carboxyethyl derivative of L-arginine. It is a metabolite released by plant tumours. It has a role as a xenobiotic metabolite and an animal metabolite. It is an amino acid opine, a D-arginine derivative, a member of guanidines, a secondary amino compound and an amino dicarboxylic acid. It is a conjugate acid of a D-octopine(1-). It is a tautomer of a D-octopine dizwitterion.
The molecule <smiles>CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC</smiles> is benzoximate. Its functional parent is benzoic anhydride. It is also related to or classified as aromatic ether, organochlorine acaricide, monochlorobenzenes.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-oxobutyl respectively. It derives from a 5-oxopentanoic acid and a hexadecan-1-ol.
The molecule <smiles>O(C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N)P(O[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])[O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of pApA. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)(C)N([O])C(C)(C)C</smiles> is an aminoxyl that is N-tert-butyl-2-methylpropan-2-amine carrying an oxidanediyl group at the nitrogen atom. It has the role of spin label. It is also related to or classified as aminoxyls.
The molecule <smiles>CCC1CCC2C1(CCC3C2CCC4C3(CCCC4)C)C</smiles> is a steroid that has a structure based on a 21-carbon (pregnane) skeleton. Note that individual examples may have ring substituents at other positions and/or contain double bonds, aromatic A-rings, expanded/contracted rings etc., so the formula and mass may vary from that given for the generic structure.
The molecule <smiles>O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of alpha-D-mannose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N</smiles> is a tripeptide composed of L-phenylalanine, L-alanine and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-alanine and a L-proline.
The molecule <smiles>N1([O])C(OCC1(C)C)(CCCCCCCCCCCCCCC(O)=O)CC</smiles> is 16-DOXYL-stearic acid. Its functional parent is 4,4-dimethyloxazolidine-N-oxyl. Its functional parent is octadecanoic acid. It is also related to or classified as aminoxyls.
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)O</smiles> is a seven-membered oligopeptide comprising Arg, Pro, Pro, Gly, Phe, Ser, and Pro residues joined in sequence by peptide bonds. It is a metabolite of bradykinin lacking the Phe residue at position 8 and the Arg residue at position 9. It has a role as a human metabolite and a rat metabolite. It is a conjugate base of a [des-Phe(8), des-Arg(9)]-bradykinin(1+).
The molecule <smiles>S(OC[C@H]1OC(OC[C@H]2O[C@@H](O)[C@H](NC(=O)C)[C@@H](OC3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@@H]1OC4O[C@@H]([C@H](O)[C@H](O)[C@H]4OC5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO)(O)(=O)=O</smiles> is [(2R,3S,4R,5R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-3-[(3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxyoxan-2-yl]methyl hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has a role as a bronchoconstrictor agent, a vasoconstrictor agent and a biomarker. It derives from a prostaglandin F2alpha. It is a conjugate acid of an 8-epi-prostaglandin F2alpha(1-).
The molecule <smiles>COc1ccc(cc1)C1COc2cc([O-])cc(O)c2C1=O</smiles> is conjugate base of 2,3-dihydrobiochanin A arising from selective deprotonation of the 7-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>C[C@@H]([C@H](C)O)[C@@H](C(=O)O)N</smiles> is an L-isoleucine derivative that is L-isoleucine bearing a (4S)-hydroxy substituent. It has a role as a plant metabolite. It is an amino alcohol, a L-isoleucine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a (4S)-4-hydroxy-L-isoleucine zwitterion.
The molecule <smiles>CCOP(=S)(OCC)O\N=C(\C#N)c1ccccc1</smiles> is phoxim. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is (hydroxyimino)(phenyl)acetonitrile. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>CC[C@@]12CCCN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC</smiles> is an aspidosperma alkaloid that is (5alpha,12beta,19alpha)-2,3-didehydroaspidospermidine which is substituted at position 3 by a methoxycarbonyl group. A natural product found in several species in the Apocynaceae (dogbane) family, including Alstonia spatulata. It has a role as a plant metabolite and an antiplasmodial drug. It is an Aspidosperma alkaloid, a methyl ester, an organic heteropentacyclic compound, an organonitrogen heterocyclic compound, a tertiary amino compound and a secondary amino compound. It is a conjugate base of a (-)-vincadifformine(1+). It is an enantiomer of a (+)-vincadifformine.
The molecule <smiles>O\N=C(\C#N)c1ccccc1</smiles> is (hydroxyimino)(phenyl)acetonitrile. Its functional parent is acetonitrile. It is also related to or classified as ketoxime .
The molecule <smiles>C[NH2+][C@@H]1[C@@H](O[C@@H](CO)[C@H](O)[C@H]1OP([O-])([O-])=O)O[C@H]1[C@@H](O[C@@H](C)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=[NH2+])[C@@H](O)[C@@H]1NC(N)=[NH2+]</smiles> is conjugate acid of streptomycin 3''-phosphate. It is a conjugate acid of streptomycin 3''-phosphate. It is also related to or classified as organic cation.
The molecule <smiles>CC1(C)COCN1[O]</smiles> is A member of the class of oxazolidines that is 4,4-dimethyl-1,3-oxazolidine carrying an oxidanediyl group at position 3. It has the role of spin label. It is also related to or classified as oxazolidines, aminoxyls.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H]([C@H](OC([C@@H]2O)O)CO)O)O)O)O)O</smiles> is a glycosylgalactose comprising two D-galactose units joined via an alpha-(1->3) linkage. It has a role as an antigen, an epitope and a carbohydrate allergen.
The molecule <smiles>CC(=O)NCCC([O-])=O</smiles> is conjugate base of N-acetyl-beta-alanine; major species at pH 7.3. It is also related to or classified as beta-amino-acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)NC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O</smiles> is a branched amino pentasaccharide comprising two galactosyl-(1->4)-N-acetylglucosaminyl units linked beta(1->3) and beta(1->6) to an alpha-D-galactose residue; beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->3)-[beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc with alpha configuration at the reducing-end anomeric centre. It has a role as an epitope.
The molecule <smiles>C=12N3C(=CC4=[N+]5C(=CC=6N7C=8C(=C9[N+](=C(C1)[C@H]([C@@H]9CCC(O)=O)C)[Mg-2]753)CC(C8C6CC)=O)C(=C4C)CC)C(=C2C)C=C</smiles> is A chlorophyllide obtained by hydrolysis of the terpenoid ester moiety of 8,12-diethyl-3-vinylbacteriochlorophyll d. It has the role of bacterial metabolite. It is a conjugate acid of 8,12-diethyl-3-vinylbacteriochlorophyllide d(1-). It is also related to or classified as monocarboxylic acid, chlorophyllide.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)C)C(=O)[O-]</smiles> is a steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-oxo-23,24-bisnorchola-1,4-dien-22-oic acid.
The molecule <smiles>C1=C(C(=O)NC(=S)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CN</smiles> is a nucleoside analogue having 5-aminomethyl-2-thiouracil as the modified nucleobase. It derives from a uridine. It is a conjugate base of a 5-aminomethyl-2-thiouridine(1+).
The molecule <smiles>CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl</smiles> is profenofos. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 4-bromo-2-chlorophenol. It is also related to or classified as organochlorine insecticide, organophosphate insecticide, organic thiophosphate, monochlorobenzenes.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is a steroid acid anion that is the conjugate base of isoursodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an isoursodeoxycholic acid.