mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 ultra-long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of triacontanoic acid (melissic acid). It is a conjugate acid of a triacontanoyl-CoA(4-).
The molecule <smiles>C[C@@]1(C2=C(C(=O)C3=C1C=CC=C3O)C(=O)[C@]4([C@@H](C2)[C@@H](C(=O)C(=C4[O-])C(=O)N)[NH+](C)C)O)O</smiles> is zwitterionic form of 12-dehydrotetracycline arising from transfer of a proton from the 2-hydroxy group to the adjacent tertiary amino group. It is a tautomer of a 12-dehydrotetracycline.
The molecule <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3CC=C4)OC2=O</smiles> is lapidilectine B. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])Cl</smiles> is a nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is a member of monochlorobenzenes and a nitrotoluene.
The molecule <smiles>CN(C(=O)Cc1ccc(Oc2ccc(cc2)C(F)(F)F)cc1)c1snc(C)c1Cl</smiles> is N-(methyl-1,2-thiazolin-5-ylidene)phenylacetamide. Its functional parent is acetamide. It is also related to or classified as 1,2-thiazoles.
The molecule <smiles>CCCCCCCC(=O)OCCCC</smiles> is an octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol. It has a role as a metabolite. It derives from a butan-1-ol.
The molecule <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> is lapidilectam. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C(CC(=O)C(=O)O)CC(=O)O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 2. It has a role as a human metabolite and a mouse metabolite. It derives from an adipic acid. It is a conjugate acid of a 2-oxoadipate(2-).
The molecule <smiles>CCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is A C9-acylcarnitine having nonanoyl as the acyl substituent. It has the role of metabolite. It is also related to or classified as C9-acylcarnitine .
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)O)O</smiles> is a 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a 2-acyl-sn-glycero-3-phosphocholine and a prostanoid. It derives from a prostaglandin E2.
The molecule <smiles>CN[C@@H](COP([O-])(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSC(C)=O)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> is an organic anionic group formed by deprotonation of the phosphate and diphosphate groups of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine residue. It is also related to or classified as organic anionic group.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is castasterone. It has the role of plant growth stimulator.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> is isolapidilectine A. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@](C)(CC/C=C(\\C)/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\CO)/C(=O)O[C@H]3C[C@@]4([C@@H](C[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC3(C)C)C)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C=C)C)C=C)O)O)O</smiles> is a triterpenoid saponin isolated from the stem bark of Albizia chinensis that exhibits cytotoxic activity against a small panel of human tumour cell lines. It has a role as an antineoplastic agent and a plant metabolite. It derives from an acacic acid.
The molecule <smiles>[H]C(=O)O[C@H]1C[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])C1=CC(=O)OC1)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside that is gitoxin in which the 16beta-hydroxy group has been formylated. It has the role of metabolite. Its functional parent is gitoxin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted by a beta-D-glucopyranosyl moiety at position 8. It has a role as an antioxidant and a metabolite. It is a C-glycosyl compound, a tetrahydroxyflavone and a 3'-hydroxyflavonoid. It derives from a luteolin.
The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an adenosine 5'-phosphate derivative that has the structure of acetyl-coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. Its functional parent is acetyl-CoA. It is a conjugate acid of acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-). It is also related to or classified as adenosine 5'-phosphate.
The molecule <smiles>COC(=O)[C@@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2CC=C3)C(=O)OC</smiles> is lapidilectine A, (rel)-. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCCC(C)C</smiles> is an enal consisting of tetradec-2-enal substituted at position 13 by a methyl group.  It is also related to or classified as enal . It is also related to or classified as 13-methyltetradecenal, monounsaturated fatty aldehyde.
The molecule <smiles>C1[C@@]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)(CO)O</smiles> is a UDP-D-apiose in which the anomeric centre of the apiose fragment has alpha-configuration. It is a conjugate acid of an UDP-alpha-D-apiose(2-).
The molecule <smiles>CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain saturated fatty acid and a very long-chain fatty acid. It is a conjugate acid of a pentacosanoate.
The molecule <smiles>[H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O</smiles> is Grandilodine C. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])([C@@H](O)C[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@H](C)[C@H](O)[C@H](OC)[C@H]1O</smiles> is A cardenolide glycoside in which the parent structure gitoxigenin is glycosylated at the 3beta-hydroxy group by beta-D-digitalose. Its functional parent is gitoxigenin. It is also related to or classified as cardenolide glycoside.
The molecule <smiles>CN[C@@H](COP(O)(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS)O[C@H]2n2cnc3c(N)ncnc23)[C@H](O)[C@@H]1O)C(C)=O</smiles> is an amino-acid residue formed from 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine. It is a conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA serine(3-) residue. It is also related to or classified as amino-acid residue.
The molecule <smiles>CC1(CC(C(=O)O1)CSC#N)C</smiles> is a butan-4-olide having a thiocyanatomethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and a member of thiocyanates.
The molecule <smiles>C([C@@H](C(=O)[O-])O)S</smiles> is a (2R)-2-hydroxy monocarboxylic acid anion that is the conjugate base of 3-mercaptolactic acid, obtained by the deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3-mercaptolactic acid.
The molecule <smiles>COC(=O)[C@H]1C[C@@]23CC[C@@]11N(C(=O)OC)c4ccccc4[C@]1(CCN2C(=O)C=C3)C(=O)OC</smiles> is Grandilodine B, (rel)-. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C1(=NC=C(C=C1C(=O)O)COC)C=2NC([C@](N2)(C)C(C)C)=O</smiles> is the (S)-enantiomer of 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid. It is a conjugate acid of (S)-imazamox(1-). It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)-5-(methoxymethyl)nicotinic acid .
The molecule <smiles>CC(C)CCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])COP([O-])([O-])=O</smiles> is an anionic phospholipid that is the conjugate base of 15-methylhexadecasphing-4-enine, having an anionic phosphate group and a protonated amino group; major species at pH 7.3. It is also related to or classified as sphingoid 1-phosphate(1-) .
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O</smiles> is a nucleoside 3'-phosphate(2-) obtained by deprotonation of the phosphate OH groups of uridine 3'-monophosphate (UMP) It is the predominant species at physiological pH. It has a role as a human metabolite. It is a conjugate base of a 3'-UMP.
The molecule <smiles>COC(=O)[C@@H]1C[C@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@]12CC3</smiles> is Grandilodine A, (rel)-. It has the role of metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(O)CCC([O-])=O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of 3-hydroxyadipyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC1=C(C=CC(=C1C)OC)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is a non-proteinogenic alpha-amino acid, a tyrosine derivative and a monomethoxybenzene.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an adenosine 5'-phosphate derivative that has the structure of coenzyme A dephosphorylated at C-3' and with a 5''-phospho-D-ribosyl substituent at C-2'. Its functional parent is coenzyme A. It is a conjugate acid of 2'-(5''-phosphoribosyl)-3'-dephospho-CoA(4-). It is also related to or classified as adenosine 5'-phosphate.
The molecule <smiles>C1=CC(=CC=C1CC(=O)O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-hydroxyphenyl group. It has a role as a plant metabolite, a fungal metabolite, a human metabolite and a mouse metabolite. It is a monocarboxylic acid and a member of phenols. It derives from an acetic acid. It is a conjugate acid of a 4-hydroxyphenylacetate.
The molecule <smiles>C[C@]1(CCO)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> is A diterpenoid that is isopimar-7-ene substituted by a carboxy group at position 19 and a hydroxy group at position 16. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite. It is also related to or classified as diterpenoid . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC4=CSC=N4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 3-(1,3-thiazol-4-yl)alanyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@@H](O)CN1CC(CO)N=C2C(=O)NC(=O)N=C12</smiles> is the pteridine that is lumazine reduced across the C-6,C-7-double bond and substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. Its functional parent is ribitol. Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>C([C@@H](C(=O)CO)O)C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid. It derives from a hexanoic acid. It is a conjugate acid of a 3-deoxy-D-glycero-hexo-2,5-diulosonate.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]2O)[C@@H]1O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCS</smiles> is an organophosphate oxoanion that is the tetraanion formed from 2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NC(C)C</smiles> is a methylthio-1,3,5-triazine that is 2-(methylsulfanyl)-1,3,5-triazine substituted by an ethylamino and an isopropylamino group at positions 4 and 6 respectively. It has a role as a herbicide and an environmental contaminant. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
The molecule <smiles>C[C@]1(CCO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)CC[C@H]2C(C1)=CC[C@@H]1[C@]2(C)CCC[C@]1(C)C(O)=O</smiles> is A diterpene glycoside that is isopimar-7-en-19-oic acid attached to a alpha-D-mannopyranosyloxy residue at position 16. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite. Its functional parent is alpha-D-mannose.    It is also related to or classified as diterpenoid . It is also related to or classified as monocarboxylic acid, monosaccharide derivative, diterpene glycoside.
The molecule <smiles>C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is the uridine derivative obtained by formal hydrogenation of the endocyclic double bond in the uracil ring. It has a role as a biomarker.
The molecule <smiles>CC(C)CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of 4-hydroxy-15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of 15-methylhexadecaphytosphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>C1=C(NC=N1)C[C@@H](COP(=O)([O-])[O-])[NH3+]</smiles> is conjugate base of L-histidinol phosphate having an anionic phosphate and a catoinic amino group; major species at pH 7.3. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinol phosphate.
The molecule <smiles>NCCCOP(=O)(NC(=O)[C@@H](N)CC([O-])=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A beta-amino-acid anion obtained by deprotonation of the carboxy group of (3-aminopropyl)(L-aspartyl-1-amino)phosphoryl-5'-adenosine. 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](OC1O)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide comprising a beta-D-mannosyl residue linked (1->4) to an N-acetyl-D-glucosamine residue at the reducing end. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3, 5 and 6 (the 3beta,5alpha,6beta stereoisomer). It has been isolated from the fungus, Xylaria species. It has the role of Aspergillus metabolite. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 6beta-hydroxy steroid, 5alpha-hydroxy steroid, ergostanoid.
The molecule <smiles>[H]C(=O)c1cnc2nc(N)[nH]c(=O)c2n1</smiles> is pterin carrying a formyl group at position 6. It has the role of EC 1.17.3.2 (xanthine oxidase) inhibitor. It has the role of reactive oxygen species generator. It is also related to or classified as aldehyde . It is also related to or classified as pterins.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](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)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate(3-) obtained by deprotonation of the phosphate OH groups of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate; major species at pH 7.3. It is a conjugate base of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate.
The molecule <smiles>Cl.CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1</smiles> is A hydrochloride obtained by combining loperamide with one equivalent of hydrochloric acid. Used for treatment of diarrhoea resulting from gastroenteritis or inflammatory bowel disease. It has the role of anticoronaviral agent. It has the role of mu-opioid receptor agonist. It has the role of antidiarrhoeal drug. It is also related to or classified as hydrochloride.
The molecule <smiles>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is (22E)-ergosta-4,7,22-triene substituted by oxo groups at positions 3 and 6. It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 6-oxo steroid, ergostanoid, 3-oxo Delta(7)-steroid.
The molecule <smiles>C=1C=CC(=C(C1)C(=O)OCC)C(=O)O</smiles> is A phthalic acid monoester resulting from the condensation of one of the carboxy groups of phthalic acid with ethanol. It has the role of metabolite.  It is also related to or classified as ethyl ester . It is also related to or classified as phthalic acid monoester.
The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4([C@@H]6[C@@H](O6)O5)O</smiles> is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin M1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, a tertiary alcohol, an epoxide and a cyclic ketal. It derives from an aflatoxin M1.
The molecule <smiles>O=c1cc(oc2c(cccc12)-c1ccccc1)N1CCOCC1</smiles> is A chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has the role of geroprotector. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of autophagy inhibitor.  It is also related to or classified as organochlorine compound . It is also related to or classified as chromones, morpholines.
The molecule <smiles>C1=CC(=CC=C1C/C=[N+](/O)\\[O-])O</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of p-(2-nitroethyl)phenol. It is an aci-nitro compound and a member of phenols.
The molecule <smiles>CO[C@@H]1C=C2[C@@H]3CC[C@H]([C@H](C)\C=C\[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@]12O</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at positions 3 and 5 and a methoxy group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from the fungus, Xylaria species. It has the role of fungal metabolite. It is also related to or classified as ether . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 5alpha-hydroxy steroid, ergostanoid.
The molecule <smiles>[Fe++]</smiles> is iron(2+). It has the role of cofactor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite.  It is also related to or classified as monoatomic dication . It is also related to or classified as iron cation, divalent metal cation.
The molecule <smiles>COc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is inosine carrying a methyl substituent on the oxygen at position 6 on the hypoxanthine ring. It has the role of metabolite. Its functional parent is inosine. It is also related to or classified as inosines.
The molecule <smiles>CC(C)[C@]1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)[O-])C.[NH4+]</smiles> is an ammonium salt resulting from the formal reaction of the carboxy group of (S)-imazaquin with 1 mol eq. of ammonia. It contains a (S)-imazaquin(1-). It is an enantiomer of a (R)-imazaquin-ammonium.
The molecule <smiles>CS(=O)(=O)N1CCN(CC1)Cc1cc2nc(nc(N3CCOCC3)c2s1)-c1cccc2[nH]ncc12</smiles> is A sulfonamide composed of indazole, morpholine, and methylsulfonyl-substituted piperazine rings bound to a thienopyrimidine ring. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as thienopyrimidine .  It is also related to or classified as sulfonamide . It is also related to or classified as piperazines, indazoles, morpholines.
The molecule <smiles>CC[C@@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)C(C)C</smiles> is (cyclo(L-Val-D-Ile-L-Leu-L-pro-D-Leu)). It has the role of metabolite. It is also related to or classified as cyclic peptide.
The molecule <smiles>Cn1c[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]cnc(=O)c12</smiles> is A positively charged methylinosine in which a single methyl substituent is located at position 7 on the hypoxanthine ring. It has the role of metabolite. Its functional parent is inosine. It is also related to or classified as inosines, organic cation.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC(=O)N)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-phenylalanine, L-tryptophan, and L-asparagine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-phenylalanine, a L-tryptophan and a L-asparagine.
The molecule <smiles>C12=C(C(C=C(C1=O)NC(C(=CC=C[C@@H]([C@H](C(=C[C@@H]([C@H]([C@H](C[C@@H](C2)C)OC)O)C)C)OC(=O)N)OC)C)=O)=O)NCCN(C)C</smiles> is A 19-membered macrocyle that is geldanamycin in which the methoxy group attached to the benzoquinone moiety has been replaced by a 2-(N,N-dimethylamino)ethylamino group. It has the role of Hsp90 inhibitor. Its functional parent is geldanamycin. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as ansamycin, carbamate ester, secondary amino compound, tertiary amino compound.
The molecule <smiles>CC(C)/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 a 2-methyl-N-(sulfooxy)propanimidoyl group at the anomeric sulfur. It is a conjugate acid of a glucoputranjivin(1-).