jablonkagroup/chebi_20 huggingface dataset:
SMILES: C(CCCCC(=O)O)CCCCO
The molecule is a 10-carbon, omega-hydroxy fatty acid, shown to be the preferred hydroxylation product (together with the 9-OH isomer) of capric acid in biosystems, and used as a standard in lipid assays; reported to have cytotoxic effects. It is an omega-hydroxy fatty acid and a medium-chain fatty acid. It derives from a decanoic acid. It is a conjugate acid of a 10-hydroxycaprate.
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4[C@H]5CC(=O)OC5)O)C)O)O
The molecule is a hydroxy steroid that is the 20,22-dihydro derivative of digoxigenin, consisting of 5beta-cardanolide with hydroxy groups at the 3beta-, 12beta- and 14beta-positions. It is a 3beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a digoxigenin.
SMILES: C1(C(C(C1(F)F)(F)F)(F)F)(F)F
The molecule is a fluorocarbon that is cyclobutane in which all eight hydrogens are replaced by fluorines. It has a role as a member of food packaging gas and a food propellant. It derives from a hydride of a cyclobutane.
SMILES: CCCCCCCCCCCCCCCCSC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC
The molecule is a member of the class of 1-thio-sn-glycero-3-phosphocholines that is (2S)-2-amino-3-sulfanylpropyl 2-(trimethylazaniumyl)ethyl phosphate in which the amino group is subsituted by a palmitoyl group and the thiol is substituted by a palmityl group. It is a reversible inhibitor of secretory phospholipase A2. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor.
SMILES: CC1=CC=CC=C1C(=O)O
The molecule is a methylbenzoic acid that is benzoic acid substituted by a methyl group at position 2. It has a role as a xenobiotic metabolite. It is a conjugate acid of an o-toluate.
SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)O
The molecule is a tetrapeptide composed of L-aspartic acid, L-proline and two L-serine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-aspartic acid, a L-proline and a L-serine.
SMILES: C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4O)C(=O)N)N(C)C)O)O
The molecule is the 12-dehydro derivative of tetracycline. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a tautomer of a 12-dehydrotetracycline zwitterion.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is an anionic ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen and no hydroxylation at C-4 of the long-chain base, or at C-2 or C-3 of the very-long-chain fatty acid. Major species at pH 7.3. It is an inositol phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 42:0(1-). It is a conjugate base of an Ins-1-P-Cer(d18:0/24:0).
SMILES: C/C=C\\1/CN2CC[C@@]34[C@@H]2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC
The molecule is a monoterpenoid indole alkaloid with formula C20H22N2O2, isolated from several plant species including Alstonia spatulata, Catharanthus roseus and Vinca major. It has a role as a plant metabolite. It is a methyl ester, a tertiary amino compound, an organic heteropentacyclic compound and a monoterpenoid indole alkaloid. It is a conjugate base of an akuammicine(1+).
SMILES: CCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCC/C=C\\CCCCCC
The molecule is a 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (11Z)-octadecenoyl. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride and a diacylglycerol 36:2. It derives from a cis-vaccenic acid.
SMILES: CCNC(=O)CC1=CC=CC=C1
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of phenylacetic acid with the amino group of ethylamine. It has a role as a mammalian metabolite and a xenobiotic metabolite. It derives from a phenylacetic acid.
SMILES: C[C@@]12CC[C@H]3[C@]([C@H](CC(=O)[C@@]3([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)(C)CO
The molecule is a triterpenoid saponin that is olean-12-ene attached to hydroxy groups at positions 3 and 23, oxo groups at positions 1 and 28 and a beta-D-glucopyranosyloxy group at position 28. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a triterpenoid saponin, a carboxylic ester, a monosaccharide derivative, a pentacyclic triterpenoid, a beta-D-glucoside and a cyclic terpene ketone. It derives from a hydride of an oleanane.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=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
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of tetracosanoic (lignoceric) acid. It is an intermediate in the biosynthesis of unsaturated fatty acids. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a coenzyme A and a tetracosanoic acid. It is a conjugate acid of a tetracosanoyl-CoA(4-).
SMILES: CSC[C@H]([C@H]([C@H](C=O)O)O)O
The molecule is d-ribose with the hydroxy group substituted for a methylthio group at position C-5. It has a role as a metabolite. It derives from a D-ribose.
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)CCC(=O)[O-])O
The molecule is an acyl-CoA oxoanion that is the pentaanion of succinyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a succinyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O
The molecule is a 3-acyl-sn-glycerol that has octadecanoyl (stearoyl) as the 3-acyl group. It is a 1-monostearoylglycerol and a 3-acyl-sn-glycerol. It is an enantiomer of a 1-stearoyl-sn-glycerol.
SMILES: CC/C=C\\C[C@H]1[C@H](CC[C@@H]1O)CC(=O)O
The molecule is a hydroxy monocarboxylic acid. It has a role as a member of jasmonates. It derives from a jasmonic acid.
SMILES: C1CC(=C[NH+]([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N
The molecule is the anion of (6S)-6-hydroxy-1,4,5,6-tetrahydronicotinamide adenine dinucleotide arising from deprotonation of both OH groups of the diphosphate moiety. It is a conjugate base of a (S)-NADHX. It is a conjugate acid of a (S)-NADHX(2-).
SMILES: CCCCCCCCCCCCCC(=O)O
The molecule is a straight-chain, fourteen-carbon, long-chain saturated fatty acid mostly found in milk fat. It has a role as a human metabolite, an EC 3.1.1.1 (carboxylesterase) inhibitor, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetradecanoate.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2O)O)OC3=C(C=C(C=C3O)C4=C(C(=O)C5=C(C=C(C=C5O4)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)/C=C/C8=CC(=C(C=C8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O
The molecule is a glycosyloxyflavone that is myricetin in which the hydroxy groups at the 3 and 4' positions have been glycosylated by an alpha-L-rhamnopyranosyl-(1->2)-6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl-(1->2)-alpha-L-rhamnopyranosyl group and a 4-O-(alpha-L-rhamnopyranosyl)-beta-D-xylopyranose group, respectively. It derives from a myricetin 3-O-[(6-O-caffeoyl-beta-D-glucosyl)-(1->2)-alpha-L-rhamnoside](1-). It is a conjugate acid of a montbretin A(1-).
SMILES: C1CC[NH+](CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC=C(C=C5)O
The molecule is an ammonium ion resulting from the protonation of the piperidine nitrogen of raloxifene. The major species at pH 7.3. It is a conjugate acid of a raloxifene.
SMILES: CC[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
The molecule is a 3-hydroxy fatty acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypentanoic acid. It is a short-chain fatty acyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a (R)-3-hydroxypentanoic acid. It is a conjugate acid of a (R)-3-hydroxypentanoyl-CoA(4-).
SMILES: C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)C
The molecule is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a cyclodepsipeptide and a macrocycle.
SMILES: C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
The molecule is a rebaudioside that is stevioside in which the hydroxy group at position 2 of the glucosyl ester moiety has been converted into the corresponding beta-D-glucoside. It is a tetracyclic diterpenoid, a rebaudioside and a sophoroside. It derives from a stevioside.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@@]4([C@]3([C@@H](C[C@]12C)O)O)C
The molecule is an ergostanoid that is ergosta-4,6,8(14),22-tetraene substituted by hydroxy groups at positions 9 and 11 and an oxo group at position 3. Isolated from a myxobacterial strain Sorangiineae, it exhibits activity against colon adinocarcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is a 9-hydroxy steroid, an 11alpha-hydroxy steroid, an ergostanoid and a 3-oxo-Delta(4) steroid.
SMILES: C([C@@H](C(=O)O)N)S.Cl
The molecule is a hydrochloride obtained by combining L-cysteine with one molar equivalent of hydrogen chloride. It has a role as an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor, a flour treatment agent and a human metabolite. It contains a L-cysteinium.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@@H]4[C@H]([C@](CO4)(COC(=O)C)O)O)C5=CC=C(C=C5)O)O)O)O)O
The molecule is a glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an antineoplastic agent and a plant metabolite. It is a glycosyloxyflavone, an acetate ester, an alpha-L-rhamnoside and a dihydroxyflavone. It derives from a kaempferol.
SMILES: C[C@H]([C@@H](C(=O)[O-])NC(=O)[C@H](C)[NH3+])O
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-Thr. It is a tautomer of an Ala-Thr.
SMILES: C#[O+]
The molecule is conjugate acid of carbon monoxide arising from protonation of the carbon; major species at pH 7.3. It is a conjugate acid of a carbon monoxide.
SMILES: C(CC[NH2+]CC[C@@H](C(=O)[O-])[NH3+])C[NH3+]
The molecule is the alpha-amino-acid cation formed from carboxyspermidine by zwitterion formation between the carboxy and alpha-amino groups and protonation of the nitrogen atoms at positions 5 and 10; the major structure of carboxyspermidine at pH 7.3. It is a conjugate acid of a carboxyspermidine.
SMILES: C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC(=O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)C)OC(=O)C)OC)OC(=O)C)O)O
The molecule is a tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is a tetrasaccharide derivative and a glycoside.
SMILES: CCCCC[C@@H](CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])O)O)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13,14-dihydroprostaglandin F2alpha.
SMILES: CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)C)C
The molecule is a withanolide that is (22R)-22,26-epoxyergosta-1,4,24-triene substituted by oxo groups at positions 3 and 26. Isolated from Paraminabea acronocephala, it exhibits antineoplastic and anti-inflammatory activities. It has a role as an anti-inflammatory agent, an antineoplastic agent and a coral metabolite. It is a withanolide, a delta-lactone, an organic heterotetracyclic compound, an ergostanoid and a 3-oxo-Delta(1),Delta(4)-steroid.
SMILES: C([C@H](C(=O)O)N)OP(=O)(O)O
The molecule is the D-enantiomer of O-phosphoserine. It is a conjugate acid of an O-phosphonatooxy-D-serine(2-). It is an enantiomer of an O-phospho-L-serine.
SMILES: C(Cl)(Cl)Br
The molecule is a halomethane that is dichloromethane in which oneof the hydrogens has been replaced by a bromine atom. It occurs as a contaminant in drinking water. It has a role as a reagent and an environmental contaminant.
SMILES: CC/C=C\\C[C@H]1/C(=C\\C=C/C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)/O1
The molecule is a polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is an epoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid.
SMILES: C/C(=C/1\\CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O)O)O
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 20-methyl-3-oxopregna-4,17-dien-21-oic acid. It is a conjugate acid of a 20-methyl-3-oxopregna-4,17-dien-21-oyl-CoA(4-).
SMILES: C12C3C(C1NC(=O)N=C2N)NC(=O)N=C3N
The molecule is a member of the class of cyclobutadipyrimidines that is 1,4a,4b,8,8a,8b-hexahydrocyclobuta[1,2-d:4,3-d']dipyrimidine-2,7-dione carrying two additional amino substituents at positions 4 and 5. It has a role as a Mycoplasma genitalium metabolite.
SMILES: C(C[C@@H](C(=O)O)N)CN
The molecule is an optically active form of ornithine having L-configuration. It has a role as a hepatoprotective agent, an algal metabolite and a mouse metabolite. It is an ornithine and a non-proteinogenic L-alpha-amino acid. It is a conjugate base of a L-ornithinium(1+). It is a conjugate acid of a L-ornithinate. It is an enantiomer of a D-ornithine.
SMILES: C(CCCCC(=O)O)CCCC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is the 1,8-dicarboxy derivative of octane. It has a role as a human metabolite and a plant metabolite. It is a conjugate acid of a sebacate(2-) and a sebacate. It derives from a hydride of a decane.
SMILES: CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z,17Z)-icosatrienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It derives from an all-cis-icosa-11,14,17-trienoic acid. It is a conjugate acid of an (11Z,14Z,17Z)-icosatrienoyl-CoA(4-).
SMILES: CCCCCCCCCCCCC(C(=O)O)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
The molecule is a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-carboxymyristic acid. It is a conjugate acid of a 2-carboxymyristoyl-CoA(5-).
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C(=O)[O-])O)C)C
The molecule is a steroid acid anion that is the conjugate base of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylic acid. It is a tautomer of a 4alpha-carboxy-5alpha-cholest-7-en-3beta-ol(1-).
SMILES: CC1=CC(=C2C(=C1)O[C@]3([C@H](CC[C@@H]([C@@]3(C2=O)O)O)O)C)O
The molecule is a member of phenols and a tertiary alcohol. It has a role as a metabolite and an antibacterial agent.
SMILES: C[C@@H](CC(=O)NC(=O)C1=CN(C(=CC1=O)CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)O
The molecule is a member of the class of 4-pyridones that is nigerone B in which the nitrogen of the carboxamide has been acylated by a (3S)-3-carboxybutanoyl group. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a dicarboximide, a monocarboxylic acid, a member of 4-pyridones and a biaryl. It derives from a nygerone B.
SMILES: C1C(=O)NC(=O)N1N=CC=CC2=CC=C(O2)[N+](=O)[O-]
The molecule is an imidazolidine-2,4-dione that is hydantoin substituted at position 1 by a [3-(5-nitro-2-furyl)prop-2-en-1-ylidene]amino group (the configuration of the C=C and C=N bonds in the grouping that links the two heterocycles is not specified). A nitrofuran antibiotic with properties similar to nitrofurantoin, furagin is used in the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is an imidazolidine-2,4-dione, a nitrofuran antibiotic, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic. It derives from a semicarbazide.
SMILES: CC(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C(=O)[O-])/C)/C)C
The molecule is a monocarboxylic acid anion that is the conjugate base of 4,4'-diapolycopen-4-oic acid; obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 4,4'-diapolycopen-4-oic acid.
SMILES: C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl
The molecule is a nitrile that is cyanamide in which the hydrogens are replaced by a 1,3-thiazolidin-2-ylidene group which in turn is substituted by a (6-chloropyridin-3-yl)methyl group at the ring nitrogen. It has a role as a xenobiotic, an environmental contaminant and a neonicotinoid insectide. It is a member of thiazolidines, a nitrile and a monochloropyridine. It derives from a 2-chloropyridine and a cyanamide.
SMILES: [O-]Cl(=O)=O
The molecule is a monovalent inorganic anion obtained by deprotonation of chloric acid. It is a monovalent inorganic anion and a chlorine oxoanion. It is a conjugate base of a chloric acid.
SMILES: C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5
The molecule is 2-[(3S)-1-Ethylpyrrolidin-3-yl]-2,2-diphenylacetamide in which one of the hydrogens at the 2-position of the ethyl group is substituted by a 2,3-dihydro-1-benzofuran-5-yl group. It is a selective antagonist for the M3 muscarinic acetylcholine receptor, which is primarily responsible for bladder muscle contractions, and is used as the hydrobromide salt in the management of urinary incontinence. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a member of 1-benzofurans, a member of pyrrolidines and a monocarboxylic acid amide.
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C
The molecule is a retinal in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a gap junctional intercellular communication inhibitor, a human metabolite and a mouse metabolite.
SMILES: C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)O)N
The molecule is a non-ribosomally synthesised dipeptide that consists of L-alanyl and anticapsin units linked by a peptide bond. It has a role as a metabolite. It is a dipeptide, an epoxide, an alicyclic ketone and a peptide antibiotic. It is a tautomer of a bacilysin zwitterion.
SMILES: CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C
The molecule is a member of the class of pyrrolopyridines that is a potent inhibitor of the antiapoptotic protein B-cell lymphoma 2. It is used for treamtment of chronic lymphocytic leukemia with 17p deletion. It has a role as an apoptosis inducer, an antineoplastic agent and a B-cell lymphoma 2 inhibitor. It is a member of oxanes, a member of nitrobenzenes, a N-sulfonylcarboxamide, an aromatic ether, a pyrrolopyridine, a member of monochlorobenzenes, a N-arylpiperazine and a N-alkylpiperazine.
SMILES: C=C/C=C(\\C(=O)O)/[O-]
The molecule is a 2-hydroxypenta-2,4-dienoate in which the double bond between positions 2 and 3 has E- (cis-) geometry. It is a 2-hydroxypenta-2,4-dienoate and a 2-hydroxy fatty acid anion. It is a conjugate base of a cis-2-hydroxypenta-2,4-dienoic acid.
SMILES: CC(C[N+](C)(C)C)OC(=O)C
The molecule is a quaternary ammonium ion in which the nitrogen is substituted with three methyl groups and a 2-acetoxypropyl group. Parasympathomimetic bronchoconstrictor drug used in clinical diagnosis. It has a role as a muscarinic agonist, a bronchoconstrictor agent, an epitope, a cholinergic agonist and a vasodilator agent. It is a quaternary ammonium ion and an acetate ester.
SMILES: C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
The molecule is a lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has a role as a trypanocidal drug. It is a lignan, a gamma-lactone and a member of benzodioxoles.
SMILES: C[C@H](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)C4(CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA; major species at pH 7.3. It is a conjugate base of a 17-hydroxy-3-oxopregn-4-en-20-carboxy-CoA.
SMILES: C1CCCCCCCN(CCCCCC1)CCCNCCCN
The molecule is a polyazaalkane that is azacyclopentadecane in which the amino proton is replaced by a 3-(3-aminopropylamino)propyl group. It has a role as a marine metabolite and an antineoplastic agent. It is a triamine, a primary amine, a secondary amine, a polyazaalkane and an azacycloalkane. It derives from a bis(3-aminopropyl)amine.
SMILES: CCC1=C(C(=O)NC1CC2=C(C(=C(N2)CC3=C(C(=C(N3)CC4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
The molecule is a member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has a role as a human metabolite.
SMILES: C[C@H](CCCCCCCCCCCCC(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is pentadecanoic acid in which the 14-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 pentadecanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
The molecule is a phosphatidylinositol 3-phosphate in which both phosphatidyl acyl groups are specified as palmitoyl (hexadecanoyl) It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dipalmitoylglycero-3-phospho-(1'-D-myo-inositol-3'-phosphate)(3-).
SMILES: C1CCC(=CC1)[N+](=O)[O-]
The molecule is a C-nitro compound that is cyclohexene substituted at position 1 by a nitro group. It is a C-nitro compound and a carbocyclic compound.
SMILES: C1=CC2=C(C(=C1)O)C(=CN2)CCN
The molecule is a member of the class of tryptamines that is tryptamine in which the the indole ring has been substituted by a hydroxy group at position 4. It is a member of tryptamines, a member of hydroxyindoles and a primary amino compound. It is a conjugate base of a 4-hydroxytryptamine(1+).