mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)C1=C(C=C2CC3=C(C(=CC(=C3)O)O)C(=O)C2=C1O)/C=C(\\CC(=O)[O-])/O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of tetracenomycin F2, obtained by deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and an oxo monocarboxylic acid anion. It is a conjugate base of a tetracenomycin F2. It is a conjugate acid of a tetracenomycin F2(2-).
The molecule <smiles>C1=CC=CC(=C1C(F)(F)F)C([C@@](C#N)(C(OCCOC)=O)C2=CC=C(C=C2)C(C)(C)C)=O</smiles> is A 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate that has R configuration. It is also related to or classified as 2-methoxyethyl 2-(4-tert-butylphenyl)-2-cyano-3-oxo-3-[2-(trifluoromethyl)phenyl]propanoate .
The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C(C)=C(OC6=C5)C)C(=C1)O</smiles> is Ustilaginoidin P. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1C(C(O)C(O)C(OC2OCC(O)C(O)C2O)C1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)COC(=O)C7=CC=C(O)C=C7</smiles> is Cyanidin 3-O-[b-D-Xylopyranosyl-(1->2)-[(4-hydroxybenzoyl)-(->6)-b-D-glucopyranosyl-(1->6)]-b-D-galactopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C=CC(=C1C)Cl)O</smiles> is A hydroxytoluene that is 3-methylphenol which is substituted by a chlorine at position 4. A ryanodine receptor agonist. It has the role of antimicrobial agent. It has the role of disinfectant. It has the role of ryanodine receptor agonist. It is also related to or classified as hydroxytoluene . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>O=C1N[C@](O)(C(=O)N[C@@]1(OC)C(C)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Polanrazine E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC1=CC=C(OCC2=CC=CC=C2)C=C1</smiles> is the monobenzyl ether of hydroquinone.  It is used as a topical drug for medical depigmentation. It has the role of dermatologic drug. It has the role of allergen. It has the role of melanin synthesis inhibitor. Its functional parent is hydroquinone. It is also related to or classified as benzyl ether.
The molecule <smiles>[H]O[3H]</smiles> is hydrogen tritium oxide.  It is also related to or classified as water . It is also related to or classified as tritiated compound.
The molecule <smiles>C(CO)C(CO)O</smiles> is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 4. It has a role as a bacterial xenobiotic metabolite and an Escherichia coli metabolite. It derives from a hydride of a butane.
The molecule <smiles>CCC(=O)N1CCN(CC1)C2=C(C=C(C=C2)N3C(=O)C=CC4=CN=C5C=CC(=CC5=C43)C6=CC7=CC=CC=C7N=C6)C(F)(F)F</smiles> is a member of the class of pyridoquinolines that is 9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2-one bearing an additional 4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl substituent at position 1. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a N-acylpiperazine, a N-arylpiperazine, an organofluorine compound, a pyridoquinoline and a member of quinolines.
The molecule <smiles>C=1NC(=NC1C[C@@H](C([O-])=O)[N+](C)(C)C)SO</smiles> is A L-histidine derivative that is ergothioneine in which the thiol hydrogen has been replaced by a hydroxy group. Its functional parent is ergothioneine.  It is also related to or classified as SO-thioperoxol . It is also related to or classified as amino-acid betaine, L-histidine derivative.
The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CNC(=C1)/C=C/CC/C=C/C=C/C(=O)O</smiles> is Poronitin B. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>Oc1ccc(cc1)C1CC(=O)c2ccccc2O1</smiles> is 4'-hydroxyflavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monohydroxyflavanone.
The molecule <smiles>[H][18O][H]</smiles> is A form of water consisting of two hydrogen atoms covalently bonded to an oxygen-18 atom.  It is also related to or classified as water . It is also related to or classified as isotopically modified compound.
The molecule <smiles>C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C1=[N+]4C(=CC5=[N+]6C(=C(C)C7=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]7CCC(N)=O)[Co--]346C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]1CCC(N)=O)OP(O)(O)=O</smiles> is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has the role of Escherichia coli metabolite. Its functional parent is cobinamide. It is a conjugate acid of adenosylcobinamide phosphate(1-). It is also related to or classified as adenosines, O-phosphocorrinoid.
The molecule <smiles>CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C</smiles> is a quinolinium ion comprising decane in which one methyl hydrogen at each end of the molecule has been replaced by a 4-amino-2-methylquinolin-1-yl group. It has a role as an antifungal agent, an antineoplastic agent, an antiseptic drug and a mitochondrial NADH:ubiquinone reductase inhibitor.
The molecule <smiles>C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])(=O)[H]</smiles> is an organophosphate oxoanion obtained by removal of four protons from the triphosphate function of glycolaldehyde triphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1[C@@H]2[C@@]([C@@]3([C@@](C1)(C([C@@H](C4=C(CC[C@](C4(C)C)(C3)[H])C)O)=O)C)[H])(O)CO2</smiles> is 4alpha,10beta-dihydroxy-5beta,20-epoxytax-11-en-9-one. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as oxetanes, tetracyclic diterpenoid.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4(C35OC5C[C@@H]6[C@@]4(C=7NC=8C=CC=CC8C7C6)C)C)O2</smiles> is Terpendole H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
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</smiles> is (3S,9S,10S)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@]1([H])[C@@]1(C)C[C@@H](OC(=O)C3=C(C)C=C(O)C=C3O)[C@@]1(O)C(CO)=C2</smiles> is A sesquiterpenoid resulting from the formal condensation of the carboxy group of o-orsellinic acid with the 2-hydroxy group of (2R,2aS,4aS,7aS,7bR)-3-(hydroxymethyl)-6,6,7b-trimethyl-1,2,4a,5,6,7,7a,7b-octahydro-2aH-cyclobuta[e]indene-2,2a-diol. It is a metabolite isolated from the fungus Armillaria mellea. It has the role of fungal metabolite. Its functional parent is o-orsellinic acid. It is also related to or classified as primary allylic alcohol . It is also related to or classified as tertiary allylic alcohol .  It is also related to or classified as phenols . It is also related to or classified as sesquiterpenoid, benzoate ester, carbotricyclic compound.
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(=O)N)CCCCN)NC(=O)CNC(=O)[C@H](C)N)C(=O)O)CO)[C@@H](C)O)CC6=CC=CC=C6)O</smiles> is a fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is a heterodetic cyclic peptide and a peptide hormone.
The molecule <smiles>[NH3+][C@@H](CSC(C#N)C1=CNC2=C1C=CC=C2)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1C(NC(S1)C2=CC=CO2)C(=O)O</smiles> is 2-(2-furanyl)-4-thiazolidinecarboxylic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[Na+].OC([O-])=O</smiles> is sodium hydrogencarbonate. It has the role of antacid. It has the role of food anticaking agent. It is also related to or classified as organic sodium salt, one-carbon compound.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC=C(O)C=C3)C=C(OC4O[C@H]([C@H](O)[C@H]([C@H]4OC)O)C)C=C2OC5O[C@H]([C@H](O)[C@H]([C@H]5O)O)C</smiles> is Genestein G2. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>COc1ccc(cc1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of formononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>OC(=O)c1c[nH]c2ccccc12</smiles> is an indole-3-carboxylic acid carrying a carboxy group at position 3. It has the role of bacterial metabolite. It has the role of human metabolite. It is a conjugate acid of indole-3-carboxylate. It is also related to or classified as indol-3-yl carboxylic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxyl group of indole-3-carboxylic acid. It is a conjugate base of an indole-3-carboxylic acid.
The molecule <smiles>[NH3+][C@@H](CS/C(=N/O)/CC=1C=2C=CC=CC2NC1)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9S,10S)-12-[(2S)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N([C@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)N(C2)C(C=C)(C)C)C[C@H](CO)C)C</smiles> is Cyclomarazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)[C@]3([C@]1(O)[C@@H](O[C@H](C3)CC(=O)OC)C)O</smiles> is 2754a. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NC1=CC=CC=C1C(=O)CC[NH3+]</smiles> is A primary ammonium ion that is the conjugate acid of kynuramine resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of kynuramine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[NH+](C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F</smiles> is a 3-[5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropan-1-aminium resulting from the protonation of the tertiary amino group of escitalopram. It is a conjugate acid of an escitalopram. It is an enantiomer of a (R)-citalopram(1+).
The molecule <smiles>[NH3+][C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)[O-]</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(Z)-N-hydroxy-2-phenylethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
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)C3CCCCC3</smiles> is N-[[(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]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O</smiles> is A polypeptide compound composed of ten natural and non-natural amino acid resiudes in a linear sequence. It has the role of antineoplastic agent. It has the role of hormone antagonist. It is also related to or classified as polypeptide .
The molecule <smiles>O=C/1N2[C@@H](CCC2)C(\C1=C(\O)/C=C/CCCCCCC)=O</smiles> is Pyreudione C. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>Cl[C@@H]1[C@@H](O)[C@@H]([C@H](/C=C/C=C/C(=O)O)[C@@H]2[C@@H]1C[C@@](O)(C)C[C@H]2C)C</smiles> is Tanzawaic acid P. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCCC[C@H]1O[C@H]1C\C=C/CCCCCCCC(O)=O</smiles> is an optically active form of vernolic acid having (12S,13R)-configuration. It is also related to or classified as vernolic acid . It is also related to or classified as oxylipin.
The molecule <smiles>S([O-])(=O)(=O)C=1C=2C(C(/N=N/C=3C4=C(C=C(S([O-])(=O)=O)C=C4)C=CC3O)=CC1)=CC=CC2.[Na+].[Na+]</smiles> is C.I. Acid Red 13. It is also related to or classified as naphthalenes, monoazo compound.
The molecule <smiles>Cc1cc(C)cc(O)c1</smiles> is A member of the class of  phenols that phenol substituted by methyl groups at positions 3 and 5. It has the role of xenobiotic metabolite. It is also related to or classified as phenols .
The molecule <smiles>[H][C@]12[C@H](CC(O)=O)[C@@](C)(CCC(O)=O)\C(N1[Co+]C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c(N)ncnc13)=C(C)\C1=N\C(=C/C3=N/C(=C(C)\C4=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]4CCC(O)=O)[C@@](C)(CC(N)=O)[C@@H]3CCC(O)=O)C(C)(C)[C@@H]1CCC(O)=O</smiles> is A cobalt corrinoid that is cob(III)yrinic acid a,c-diamide having a 5'-adenosyl group attached to the central cobalt atom. It has the role of mouse metabolite. Its functional parent is cob(III)yrinic acid a,c diamide. It is a conjugate acid of adenosylcob(III)yrinate a,c-diamide(4-). It is also related to or classified as cobalt corrinoid.
The molecule <smiles>C[C@H](CCC(=O)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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA(4-) that is the tetraanion of 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-24-oxo-5beta-cholestan-26-oyl-CoA.
The molecule <smiles>C1(CC=[N+](O)[O-])=CC=CC=C1</smiles> is an aci-nitro compound resulting from the formal tautomerisation of the nitro group of (2-nitroethyl)benzene. It is also related to or classified as aci-nitro compound . It is also related to or classified as benzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClCC[C@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)C(C)C</smiles> is Antiprotealide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]1([C@@]2([C@@]3([C@@](CC1)(CCC4=C(CC[C@](C4(C)C)(C3)[H])C)C)[H])CO2)O</smiles> is 4beta,20-epoxy-5alpha-hydroxy-tax-1112-ene. It is also related to or classified as epoxide . It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)NCCC(=O)OC(=O)C3=CC=CC=C3)O</smiles> is a carbamate ester of thymidine in which the 5'-hydroxy group has been esterified with [3-(benzoyloxy)-3-oxopropyl]carbamic acid, It derives from a thymidine.
The molecule <smiles>Oc1cc(Cl)c(cc1Cl)-c1cc(Cl)c(Cl)cc1Cl</smiles> is 4-Hydroxy-2,2',4',5,5'-pentachlorobiphenyl.  It is also related to or classified as dichlorobenzene . It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>C1[C@@H](N=C(C(=O)N1)C2=CNC3=C2C=CC(=C3)Br)C4=CNC5=C4C=CC(=C5)Br</smiles> is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OC[C@H]2O[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)OC[C@H]4OC([C@@H]([C@H]([C@@H]4O)O)O)O)O</smiles> is A glucotetrose composed of two isomaltose units joined by an alpha-(1->3)-linkage. Its functional parent is isomaltose. It is also related to or classified as glucotetraose.
The molecule <smiles>[H][C@]1(OC(=O)c2c3OCOc3ccc12)[C@]1([H])N(C)CCc2cc3OCOc3cc12</smiles> is capnoidine. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1OC(=O)C2=C1[C@@H](O)[C@@H](CC=3C(=O)OC(C3C[C@H]2CCC)=O)CC</smiles> is (-)-1-Hydroxybybetaochlamic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O(C1C(O)C(O)C(OC1C)OC=2C(=O)C=3C(OC2C4=CC(O)=C(O)C=C4)=CC(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)C)=CC3O)C7OC(C(O)C(O)C7O)CO</smiles> is Quercetin 3-(glucosyl-(1->4)-rhamnoside) 7-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](OC(O)[C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and D-galactopyranose residues joined in sequence by (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp. Its functional parent is beta-D-Galp-(1->3)-beta-D-GlcpNAc.  It is also related to or classified as oligosaccharide . It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[H][C@@]12[C@H](CC(N)=O)[C@@](C)(CCC(=O)NC[C@@H](C)O)C3=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]1(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co--]57(C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc5c(N)ncnc15)N23)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O</smiles> is A cobalt-corrinoid hexaamide comprising cobinamide having an adenosyl group attached to cobalt. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is cobinamide. It is also related to or classified as cobalt-corrinoid hexaamide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin isolated from Myrsine australis and Ardisia japonica and has been shown to exhibit antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a tetrasaccharide derivative and a bridged compound.
The molecule <smiles>O1[C@@H]([C@H]([C@H]2[C@H]([C@H]1OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O[C@H]4[C@@H]([C@H](O[C@@H]([C@@H]4O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O2)O5)O)O)O)CO)O)O3)O)O)O)O)O)CO</smiles> is A cyclic tetrasaccharide constructed from four alpha-glucopyranosyl residues joined by alternate alpha-(1->6)- and alpha-(1->3)-linkages. Its functional parent is isomaltose. Its functional parent is nigerose. It is also related to or classified as tetrasaccharide . It is also related to or classified as macrocycle .
The molecule <smiles>O=C1N[C@]2(C(=O)O[C@]2([C@H]1CCC)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)S(=O)(=O)C</smiles> is N-[[(3S,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]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[K+].N(=O)[O-]</smiles> is potassium nitrite. It has the role of antihypertensive agent. It has the role of antimicrobial food preservative. It is also related to or classified as inorganic potassium salt, inorganic molecular entity.
The molecule <smiles>C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1.O.O.[Cl-].[Cl-].[Ru+2]</smiles> is the dihydrate of a tris(1,10-phenanthroline)ruthenium(2+) dichloride salt. It has a role as a fluorochrome. It is an organic chloride salt and a hydrate. It contains a tris(1,10-phenanthroline)ruthenium(2+).
The molecule <smiles>C([C@@H](NC(=O)CC(C)C)C)(=O)O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has the role of human blood serum metabolite. Its functional parent is isovaleric acid. It is also related to or classified as N-acyl-L-alanine .
The molecule <smiles>O=C1N[C@H](C(=O)NC1CC=2C3=C(C(=CC=C3)CC=C(C)C)NC2)C</smiles> is Terezine D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[16O]</smiles> is the stable isotope of oxygen with relative atomic mass 15.994914. The most abundant (99.76 atom percent) isotope of naturally occurring oxygen. It is also related to or classified as oxygen atom .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is A member of the class of phytosterols that is stigmast-5-ene substituted by a beta-hydroxy group at position 3. It has the role of antioxidant. It has the role of anticholesteremic drug. It has the role of sterol methyltransferase inhibitor. It has the role of mouse metabolite. It has the role of plant metabolite.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C29-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as stigmastane sterol, phytosterols.
The molecule <smiles>C(CC=C=CCCCC(O)=O)CCCCCCCCC</smiles> is A C18, 5,6-allenic fatty acid. It is also related to or classified as allenic fatty acid, octadecadienoic acid.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCCCCCCCCCCCCCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is henicosanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>Oc1ccc(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 4-Hydroxy-2,2',4',6'-tetrachlorobiphenyl.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls, monochlorobenzenes.