mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(OC6OC(C(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC9OC(C(O)C(O)C9O)CO)CO)C(O)C6O)CO)CC5)C)CC3)C2)C)C(C%10NCC(CC1%10O)C)C</smiles> is Solasodine base + 2H, 1O, O-Hex-Hex-Hex-Pen. It is also related to or classified as steroid saponin.
The molecule <smiles>C(/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(\CCC=C(C)C)/C)\C)\C)/C)([H])=O</smiles> is 5-cis-10'-apo-lycopenal. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>[H][C@]12C\C=C/C[C@@]3([H])O[C@@]4([H])C=C[C@@]5([H])O[C@@]6([H])[C@H](O)[C@@]7([H])O[C@]([H])(C=CC[C@]7([H])O[C@]6([H])C[C@]5([H])O[C@]4([H])C=C[C@]3([H])O[C@]1([H])C[C@@H](O)[C@]1(C)O[C@]3([H])C[C@H](C)C[C@]4([H])O[C@]5([H])[C@@H](C)[C@H](O)[C@]6([H])O[C@]7(C[C@H](O)CO7)[C@@H](C)[C@H](C)[C@@]6([H])O[C@@]5([H])C[C@@]4([H])O[C@@]3([H])C[C@@]1([H])O2)\C=C\[C@H](O)CO</smiles> is A ciguatoxin comprising a sequence of twelve trans-fused six-, seven-, eight- and nine-membered rings and a spiro-fused five-membered ring. A commonly encountered fish toxin. It has the role of metabolite. It is also related to or classified as ciguatoxin.
The molecule <smiles>CCC[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained from L-2-aminopentanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It has the role of bacterial metabolite. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)CCO)C</smiles> is an octahydronaphthalene that is stemphyloxin I in which the C=C bond of the enol moiety has been reduced to a C-C bond. It has the role of fungal metabolite. Its functional parent is stemphyloxin I.   It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol .   It is also related to or classified as diketone . It is also related to or classified as octahydronaphthalenes, alpha-hydroxy ketone, tetrol, cyclic ketone, beta-hydroxy ketone.
The molecule <smiles>CC\C=C/CCC1CCCC(=O)O1</smiles> is A 6-(3-hexenyl)tetrahydro-2H-pyran-2-one in which the double bond adopts a cis-configuration. It is also related to or classified as 6-(3-hexenyl)tetrahydro-2H-pyran-2-one .
The molecule <smiles>C[C@H]1COC2=C(N3CCN(C)CC3)C(F)=CC3=C2N1C=C(C([O-])=O)C3=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of levofloxacin resulting from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>CC(=O)\C=C\C=C(/C)CO</smiles> is the 7-hydroxy derivative of (3E)-6-methylhepta-3,5-dien-2-one. It is also related to or classified as primary alcohol . It is also related to or classified as enone . It is also related to or classified as methyl ketone.
The molecule <smiles>CC(C)=CCC\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/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 5. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as acyclic carotene.
The molecule <smiles>[C@]1([C@H]([C@](C([C@@]2([C@@]1([C@@H](C[C@](C2)(O)C)C)[H])[H])=O)(C)O)[C@@H](CC)CO)(C(=O)/C=C\O)C</smiles> is an octahydronaphthalene that is 2,4,5,7-tetramethyloctahydronaphthalen-1(2H)-one which is substituted by hydroxy groups at positions 2 and 7, a (2R)-1-hydroxybutan-2-yl group at position 3, and a (2Z)-3-hydroxyprop-2-enoyl group at position 4 (the 2S,3R,4R,4aS,5R,7R,8aS stereoisomer). Isolated from the endophytic fungus Stemphylium botryosum, it is the causal agent of leaf spot and foliage blight disease in tomatoes. Its phytotoxcity is at least 200 times greater than that of stemphyloxin II. It shows high affinity for Fe(3+) (but not Fe(2+)) ions. It has the role of iron chelator. It has the role of phytotoxin. It has the role of fungal metabolite.   It is also related to or classified as 3-oxo aldehyde . It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol .  It is also related to or classified as enol . It is also related to or classified as octahydronaphthalenes, alpha-hydroxy ketone, tetrol, cyclic ketone.
The molecule <smiles>C=1C2=C(C=CC1)C=CC(=C2)CC3=C(C=CC=C3)/C=C/C(NS(C=4C=C(C=CC4OC)Br)(=O)=O)=O</smiles> is an N-sulfonylcarboxamide resulting from the formal condensation of the carboxy group of o-naphthalen-2-ylcinnamic acid with the sulfonamide group of 5-bromo-2-methoxybenzenesulfonamide. It is a selective antagonist for the prostanoid receptor EP3, a prostaglandin receptor for prostaglandin E2 (PGE2). It has the role of prostaglandin receptor antagonist.   It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as aromatic ether, bromobenzenes.
The molecule <smiles>C[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O)[C@H](N)C(O)=O</smiles> is A L-threonine derivative that is N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It has the role of tumour antigen. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>OC[C@H]([C@H]([C@@H](C(C[NH3+])=O)O)O)O</smiles> is major species at pH 7.3. It is also related to or classified as fructosamine .
The molecule <smiles>CSC(C)=O</smiles> is S-methyl thioacetate. Its functional parent is ethanethioic S-acid. It is also related to or classified as thioester .
The molecule <smiles>[Cl-].CCCCCCCCCCCCCCCC[N+](C)(C)C</smiles> is the organic chloride salt of cetyltrimethylammonium. It has the role of surfactant. It is also related to or classified as quaternary ammonium salt, organic chloride salt.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC=C2C[C@H](C1)OC(=O)CCC(O)=O)[H])(CC[C@@]4([C@H](C)CCCC(C)C)[H])[H])C)[H])C</smiles> is A dicarboxylic acid monoester resulting from the formal condensation of the hydroxy group of cholesterol with one of the carboxy groups of succinic acid. A detergent that is often used to replace cholesterol in protein crystallography, biochemical studies of proteins, and pharmacology. It has the role of detergent. Its functional parent is cholesterol. It is also related to or classified as cholestane ester, hemisuccinate, dicarboxylic acid monoester.
The molecule <smiles>[H][C@]12CC[C@@]34CC[C@@](C)(CC[C@@]3([H])[C@]1(C)CCCC2(C)C)C4</smiles> is beyerane. It is also related to or classified as diterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1</smiles> is Sulfamonomethoxine.  It is also related to or classified as sulfonamide . It is also related to or classified as benzenes.
The molecule <smiles>OS(O)(=O)=O.[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](C[NH3+])[C@@H](O)[C@H](O)[C@H]4[NH3+])[C@H]3O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is major species at pH 7.3. It is also related to or classified as organic molecular entity.
The molecule <smiles>N(C(C(C(NCCN(CC(NCCN)=O)CC(NCCN)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCN)=O)CC(NCCN)=O</smiles> is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule.
The molecule <smiles>O1C(=C(C([C@@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one that has S configuration. It is also related to or classified as 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one .
The molecule <smiles>OC1C23C4(C2)C(C5(C(CC4)(C(CC5)C(CC/C=C(\COC6OC(C(O)C(O)C6O)CO)/C)CO)C)C)CCC3C(C(OC7OC(C(O)C(O)C7O)CO)C1)(C)C</smiles> is (24Z)-26-(Hexopyranosyloxy)-1,21-dihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranoside.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CCCCC\C=C/CCC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Nc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has (4Z)-dec-4-enoyl as the variable N-acyl group. It has the role of bacterial metabolite. It is also related to or classified as teicoplanin A2 .
The molecule <smiles>[H]C(/C=C/C(=C/C=C/C=C(\C=C\C=C(\C=C\C=C(\CCC=C(C)C)/C)/C)/C)/C)=O</smiles> is 13-cis-10'-apo-lycopenal. It is also related to or classified as enal . It is also related to or classified as apo carotenoid.
The molecule <smiles>[C@]12(C(/C(/[C@]([C@@]3([C@@]1([C@@](C[C@](C3)(O)C)(C)[H])[H])[H])(O)[C@@]([C@@]2([C@@H](CC)CO)[H])(C)O)=C\O)=O)C</smiles> is A carbotricyclic compound that is betaenone A in which the butan-2-yl side-chain has been hydroxylated at position 1. A phytotoxin isolated from the endophytic fungus Stemphylium botryosum, it shows high affinity for ferric (but not ferrous) ions. It has the role of iron chelator. It has the role of phytotoxin. It has the role of fungal metabolite. Its functional parent is betaenone A. It is also related to or classified as 3-oxo aldehyde . It is also related to or classified as primary alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as bridged compound, carbotricyclic compound.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS(O)(=O)=O)/CCCCC</smiles> is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of pentylglucosinolate. It is also related to or classified as alkylglucosinolic acid.
The molecule <smiles>O1C(=C(C([C@H]1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one that has R configuration. It is also related to or classified as 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3(2H)-one .
The molecule <smiles>CCCCCCCCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>CO[C@]1(NC(=O)C(C(O)=O)c2ccc(O)cc2)[C@H]2OCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O</smiles> is A broad-spectrum oxacephem antibiotic in which the oxazine ring is substituted with a tetrazolylthiomethyl group and the azetidinone ring carries methoxy and 2-carboxy-2-(4-hydroxyphenyl)acetamido substituents. It has the role of antibacterial drug. It is also related to or classified as cephalosporin . It is also related to or classified as oxacephem .
The molecule <smiles>CNC(=O)ON=C(CSC)C(C)(C)C</smiles> is thiofanox. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of carbamate insecticide. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 3,3-dimethyl-1-(methylsulfanyl)butan-2-one oxime. Its functional parent is methylcarbamic acid. It is also related to or classified as carbamate ester.
The molecule <smiles>O1C(=C(C(C1C2=CC=CC=C2)=O)C3=CC=CC(=C3)C(F)(F)F)NC</smiles> is A member of the class of furans that is furan-3(2H)-one which is substituted at positions 2, 4, and 5 by phenyl, m-(trifluoromethyl)phenyl, and methylamino groups, respectively. It is also related to or classified as furans, cyclic ketone, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>O=C1C(=C(CCCCCCCC(O)=O)CC1)CC=CCC</smiles> is 8-(3-Oxo-2-(pent-2-enyl) cyclopentenyl)octanoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having N-acetyl-alpha-D-glucosamine as the amino sugar component. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is UDP-D-glucosamine. It is a conjugate acid of UDP-N-acetyl-alpha-D-glucosamine(2-). It is also related to or classified as UDP-amino sugar.
The molecule <smiles>CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1c2Oc3ccc(C[C@H]4NC(=O)[C@H](N)c5ccc(O)c(Oc6cc(O)cc(c6)[C@H](NC4=O)C(=O)N[C@@H]4c(c2)cc1Oc1ccc(cc1Cl)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O)[C@@H]1NC(=O)[C@H](NC4=O)c2ccc(O)c(c2)-c2c(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)cc(O)cc2[C@H](NC1=O)C(O)=O)c5)cc3Cl</smiles> is A teicoplanin A2 that has 8-methylnonanoyl as the variable N-acyl group. It has the role of bacterial metabolite. It is also related to or classified as teicoplanin A2 .
The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=COC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> is Himeic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>OC(=O)CC(Cl)C(=O)C(Cl)C(O)=O</smiles> is an oxo dicarboxylic acid that is adipic acid substituted by an oxo group at position 3 and chloro groups at positions 2 and 4. Its functional parent is adipic acid. It is a conjugate acid of 2,4-dichloro-3-oxoadipate(2-). It is also related to or classified as oxo dicarboxylic acid, chlorocarboxylic acid.
The molecule <smiles>CCC[C@@H](N)C(O)=O</smiles> is A 2-aminopentanoic acid that has R-configuration. It has the role of EC 6.1.1.4 (leucine--tRNA ligase) inhibitor. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as 2-aminopentanoic acid .
The molecule <smiles>N1=C(C=CC=C1C(=O)NC2=CC=C(C=C2)F)OC3=CC=CC(=C3)C(F)(F)F</smiles> is A pyridinecarboxamide resulting from the formal condensation of the carboxy group of 6-(m-trifluoromethylphenoxy)picolinic acid with the amino group of p-fluoroaniline. A carotenoid biosynthesis inhibitor, it is used as a herbicide for the control of broad-leaved weeds in cereal crops. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridinecarboxamide, aromatic ether, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C)=CCC\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/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 13. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as acyclic carotene.
The molecule <smiles>OC12C(C(CC1)C(O)(C3OC(=O)C(=C(C3)C)C)C)(CCC4C2CC=C5C4(C(OC(=O)C)CC(OC6OC(C(O)C(O)C6O)CO)C5)C)C</smiles> is 1-Acetyl-3,14,20-trihydroxywitha-5,24-dienolide 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>CSC(C)=NO</smiles> is 1-(methylsulfanyl)acetaldoxime. Its functional parent is S-methyl thioacetate. It is also related to or classified as methyl sulfide .
The molecule <smiles>O(CCCCCCCC/C=C\CCCCCCCC)CC(COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCCCC/C=C\CCCCCCCC)=O</smiles> is A 1-alkyl-2,3-diacylglycerol in which the alkyl group is specified as (9Z)-octadecenyl while the two acyl groups are both oleoyl. It is also related to or classified as 1-alkyl-2,3-diacylglycerol .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(O)CCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 8. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>O(C1C(C2C(C3C(C4(C(C5C(CC4)(C(O)CC(C5)(C)C)C)=CC3)C)(CC2)C)(CC1)C)(CO)C)C6OC(C(O)C(O)C6OC7OCC(O)C(O)C7O)C(O)=O</smiles> is Soyasapogenol B base + O-HexA-Pen. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>[O-]C(=O)c1cc(C([O-])=O)c-2c(n1)C(=O)C(=O)c1cc([nH]c-21)C([O-])=O</smiles> is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has the role of cofactor. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>OC(=O)CCCCC=O</smiles> is A medium-chain fatty acid comprising hexanoic acid carrying an oxo group at position 6. Its functional parent is hexanoic acid. It is a conjugate acid of 6-oxohexanoate.    It is also related to or classified as medium-chain fatty acid . It is also related to or classified as aldehydic acid, 6-oxo monocarboxylic acid, straight-chain fatty acid, omega-oxo fatty acid.
The molecule <smiles>[H]C(OCC)=C1N=C(OC1=O)c1ccco1</smiles> is A 1,3-oxazole compound having a 2-furyl substituent at the 2-position, an ethoxymethylene group at the 4-position, and an oxo group at the 5-position. It is also related to or classified as gamma-lactone . It is also related to or classified as 1,3-oxazoles.
The molecule <smiles>[H]C(=CN)S(O)(=O)=O</smiles> is an amino sulfonic acid that is ethenesulfonic acid which is substituted by an amino group at position 2.  It is also related to or classified as enamine . It is also related to or classified as amino sulfonic acid.
The molecule <smiles>O(P(OP(O[C@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)([O-])=O)([O-])=O)C/C=C(/C)\CC/C=C(/C)\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C)/C)/C)/C)/C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-galactosyl ditrans,octacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@H](OC(C)[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A non-proteinogenic L-alpha-amino acid that is N-acetyl-alpha-neuraminyl-(2->6)-N-acetyl-alpha-D-galactosamine linked via an alpha glycosidic bond to the O at position 3 of L-threonine. It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-threonine derivative.
The molecule <smiles>[H]C(=O)C1=CC(C)=CC(C)=C1</smiles> is A member of the class of benzaldehydes that is benzaldehyde substituted by methyl groups at positions 3 and 5, respectively. It has the role of plant metabolite. It has the role of human metabolite. It is also related to or classified as benzaldehydes, methylbenzene.
The molecule <smiles>O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(C(C)C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]</smiles> is Valine conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO</smiles> is A  hexosamine that is D-glucitol in which the hydroxy group at position 1 is substituted by the nitrogen of a methylamino group. A crystalline base, it is used in preparing salts of certain acids for use as diagnostic radiopaque media, while its antimonate is used as an antiprotozoal in the treatment of leishmaniasis. It is also related to or classified as hexosamine . It is also related to or classified as secondary amino compound.
The molecule <smiles>O=C1O[C@@H]2C=3C(O[C@]4([C@@H]2C[C@@H](C)O4)C[C@H]5OC(=O)CC5)=CC(=C6C3C1=C(O)C=C6C)OC</smiles> is Neonectriolide D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>NCCCCCO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]2O)[C@H](O)[C@H]1O</smiles> is an alpha-D-glucoside that is the 5-aminopentyl glycoside of a branched hexasaccharide consisting of beta-D-mannosyl, alpha-D-glucosyl, beta-D-glucosyl, beta-D-mannosyl and beta-D-glucosyl residues linked sequentially (1->4), (1->3), (1->4) and (1->4), to the mannosyl residue proximal to the reducing end of which has also linked (1->3) to it an alpha-D-glucuronosyl residue. The 5-aminopentyl group at the reducing end is a spacer to enable further conjugation to a carrier protein for immunological studies. Its functional parent is beta-D-Manp-(1->4)-alpha-D-Glcp-(1->3)-beta-D-Glcp-(1->4)-[alpha-D-GlcpA-(1->3)]-beta-D-Manp-(1->4)-alpha-D-Glcp. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>O[13C](=O)[13C@@H]([15NH2])[13CH2][13C](O)=O</smiles> is Aspartic acid-13C4,15N. It is also related to or classified as (13)C-modified compound, (15)N-modified compound, aspartic acid derivative.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)C[C@H](CC(=O)[O-])O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is (S)-3-hydroxyglutaryl-CoA(5-). Its functional parent is trans-4-carboxybut-2-enoyl-CoA(5-). It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) .
The molecule <smiles>CC1(C)[C@]2(CCC(C)=C1CCC(C)=CCCC(C)=CC2)[H]</smiles> is verticilla-3,7,11(12)-triene.  It is also related to or classified as diterpene . It is also related to or classified as bicyclic compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4</smiles> is MCULE-7899134902. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A macrolide antibiotic useful for the treatment of bacterial infections. It has the role of xenobiotic. It has the role of antibacterial drug. It has the role of environmental contaminant. It is also related to or classified as macrolide antibiotic.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]([C@@H]1O[C@@]2(O[C@@H]([C@@H](CC)C=C2)C)[C@H](C)[C@@H]([C@@H]1C)O)C</smiles> is Pteridic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O[13C](=O)[13C](=O)[13CH3]</smiles> is Pyruvic-13C3 acid. It is also related to or classified as (13)C-modified compound, oxo carboxylic acid.
The molecule <smiles>CC(=O)N[C@@H](CCC[C@H](N)C(O)=O)C(O)=O</smiles> is N-acetyl-LL-2,6-diaminopimelic acid. Its functional parent is LL-2,6-diaminopimelic acid. It is a conjugate acid of N-acetyl-LL-2,6-diaminopimelate(2-). It is a conjugate acid of N-acetyl-LL-2,6-diaminopimelate(1-). It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>[C@H]1(C(N(C1)[C@H](C=2C=CC(=CC2)O)C(=O)[O-])=O)NC([C@@H](C3=CC=C(C=C3)OCC[C@H](C([O-])=O)[NH3+])N(O)O)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-hydroxy-alpha-amino-acid anion.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OCC(=O)O)C=C4)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A 17beta-hydroxy steroid that is 17beta-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent. It has the role of hapten. Its functional parent is 17beta-estradiol.  It is also related to or classified as ether . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>N[C@@H](C(=O)N[C@H]1[C@H]2CCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1</smiles> is A synthetic "carba" analogue of cefaclor, with carbon replacing sulfur at position 1. Used to treat a wide range of infections caused by both gram-positive and gram-negative bacteria. It has the role of antimicrobial agent. It has the role of antibacterial drug. It is a conjugate acid of loracarbef anion. It is also related to or classified as carbacephem .