mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C[C@H](OC(C)=O)[C@@]4(C)[C@@]3([H])CC=C3CO[C@@H](O)[C@]43[H])[C@@]1(C)CCCC2(C)C</smiles> is 12alpha-Deoxoscalarin. It has the role of metabolite. It is also related to or classified as scalarane sesterterpenoid.
The molecule <smiles>C[C@H](C(=O)O[C@H](C)C(=O)O)N</smiles> is a D-alanyl ester that results from the formal condensation of the alcoholic hydroxy group of (2R)-lactic acid with the carboxylic acid group of D-alanine. It is a depsipeptide and a D-alanyl ester. It derives from a (R)-lactic acid. It is a tautomer of a D-alanyl-(R)-lactic acid zwitterion.
The molecule <smiles>CC(C)c1cc2C(=O)C[C@@H]3[C@H](CCCC3(C)C)c2cc1O</smiles> is A tricyclic diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic terpene ketone, tricyclic diterpenoid.
The molecule <smiles>Cc1cc(C)cc(c1)C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 3 and 5. Its functional parent is benzoate. It is also related to or classified as dimethylbenzoate.
The molecule <smiles>COC(=O)C(\C)=C\CC\C(=C\CC\C(C)=C\CC\C(C)=C\CCc1ccoc1)C(O)=O</smiles> is Furospongin-4. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CS(=O)(=O)CS(=O)(=O)CC1=CC=CC=C1</smiles> is a member of the class of benzenes that is benzene substituted by a [(methanesulfonyl)methanesulfonyl]methyl group. It has a role as a metabolite. It is a sulfone and a member of benzenes.
The molecule <smiles>CC(C)c1cc2C(=O)C[C@H]3C(C)(C)CCC[C@]3(O)c2cc1O</smiles> is A  tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic terpene ketone, tricyclic diterpenoid.
The molecule <smiles>[H]C(=O)C(=O)C[C@H](O)[C@H](O)CO</smiles> is A deoxyketohexose comprising the open-chain form of D-glucose lacking the -OH group at the 3-position and having the keto group at the 2-position. It is also related to or classified as deoxyglucose . It is also related to or classified as deoxyketohexose .
The molecule <smiles>Cc1cc(C)cc(c1)C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. Its functional parent is benzoic acid. It is a conjugate acid of 3,5-dimethylbenzoate. It is also related to or classified as dimethylbenzoic acid.
The molecule <smiles>CC/C=C\\CC(=O)/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)O</smiles> is a docosanoid that is (7Z,10Z,13Z,15E,19Z)-docosapentaenoic acid carrying an oxo substituent at position 17. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite. It is an enone, a docosanoid and an oxo fatty acid. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoic acid. It is a conjugate acid of a (7Z,10Z,13Z,15E,19Z)-17-oxodocosapentaenoate.
The molecule <smiles>C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)C)C</smiles> is a pentacyclic triterpenoid that is friedelin substituted by hydroxy groups at positions 16 and 28. It is isolated from the stems of Celastrus hindsii and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a cyclic terpene ketone, a pentacyclic triterpenoid, a diol, a primary alcohol and a secondary alcohol.
The molecule <smiles>C\C(CCCC1=CC(=O)OC1)=C/CC\C(C)=C\CCc1ccoc1</smiles> is Furospongolide. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[NH3+]</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the phosphate to the amino group of 2-octadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a 2-acyl-sn-glycero-3-phosphoethanolamine zwitterion and a lysophosphatidylethanolamine zwitterion 18:0. It is a tautomer of a 2-octadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CC(=O)c2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>[O-][N+](=O)c1c[nH]c(=O)[nH]c1=O</smiles> is A C-nitro compound consisting of uracil having a nitro group at the 5-position. Its functional parent is uracil. It is also related to or classified as C-nitro compound.
The molecule <smiles>Cc1ccc(cc1C)C([O-])=O</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 3 and 4. Its functional parent is benzoate. It is also related to or classified as dimethylbenzoate.
The molecule <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C\C(C)=C\CCc1ccoc1</smiles> is Furospongin-1. It has the role of metabolite. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>CC(C)(CC(=O)O)C(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is succinic acid substituted by two methyl groups at positions 2 and 2 respectively. It derives from a succinic acid.
The molecule <smiles>CCO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>Clc1c[nH]c(=O)[nH]c1=O</smiles> is an organochlorine compound consisting of uracil having an chloro substituent at the 5-position. Its functional parent is uracil. It is also related to or classified as organochlorine compound .
The molecule <smiles>CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is A member of the class of phenylureas that is N-methyl urea substituted by a methoxy group at position 1 and a 3,4-dichlorophenyl group at position 3. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is N-methyl urea.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas.
The molecule <smiles>C[C@H](CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is an S-acyl-4'-phosphopantetheine obtained by formal condensation of the thiol group of D-pantetheine 4'-phosphate with the carboxy group of cholic acid. It has a role as a mouse metabolite. It derives from a cholic acid. It is a conjugate acid of a S-choloyl-4'-phosphopantetheine(2-).
The molecule <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C\C(C)=C\CCc1ccoc1</smiles> is Dihydrofurospongin-2. It has the role of metabolite. It is also related to or classified as furans.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)C4=CC=C(C=C4)OC)O)O)O</smiles> is a glycosyloxyflavone that is 3,5,7-trihydroxy-4'-methoxy-8-prenylflavone in which the hydroxy group at position 3 has been converted into its alpha-L-rhamnopyranoside. It has a role as a plant metabolite, an anti-inflammatory agent, an antineoplastic agent and an apoptosis inducer. It derives from an alpha-L-rhamnopyranose.
The molecule <smiles>CO[C@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has the role of radiosensitizing agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of antiviral drug.  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrimidine 2'-deoxyribonucleoside, nucleoside analogue.
The molecule <smiles>CC1=CC(=O)O[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)n2cnc3c(N)ncnc23)C1(C)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetic acid. It is a conjugate acid of [(2R)-3,3,4-trimethyl-6-oxo-3,6-dihydro-1H-pyran-2-yl]acetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>[O-]P(=O)([O-])[O-].[Fe+3]</smiles> is an inorganic phosphate having Fe(3+) as the counterion. It is an iron molecular entity and an inorganic phosphate. It contains an iron(3+).
The molecule <smiles>C[C@@H](CCCc1ccoc1)CC(=O)C[C@H](C)CCCc1ccoc1</smiles> is Tetrahydrofurospongin-2. It has the role of metabolite. It is also related to or classified as furans.
The molecule <smiles>C1CC(=O)N(C1=O)Br</smiles> is a five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has a role as a reagent. It is a dicarboximide, a pyrrolidinone and an organobromine compound. It derives from a succinimide.
The molecule <smiles>CO[C@@H]1OC[C@@]2(C)CCC[C@]11[C@H]2CCc2cc(C(C)C)c(O)cc12</smiles> is an abietane diterpenoid isolated from the stem bark of  Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OC[C@H]3CO[C@@](Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O</smiles> is an N-arylpiperazine that is cis-ketoconazole in which the imidazol-1-yl group is replaced by a 1,2,4-triazol-1-yl group and in which the actyl group attached to the piperazine moiety is replaced by a p-[(+-)1-sec-butyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]phenyl group. A potent P-glycoprotein and CYP3A4 inhibitor, it is used as an antifungal drug for the treatment of various fungal infections, including aspergillosis, blastomycosis, candidiasis, chromoblastomycosis, coccidioidomycosis, cryptococcosis, histoplasmosis, and sporotrichosis. It has the role of Hedgehog signaling pathway inhibitor. It has the role of P450 inhibitor. It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is also related to or classified as dichlorobenzene . It is also related to or classified as aromatic ether, dioxolane, N-arylpiperazine, cyclic ketal, conazole antifungal drug, triazole antifungal drug, triazoles.
The molecule <smiles>Cc1ccc(cc1C)C(O)=O</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 4. Its functional parent is benzoic acid. It is a conjugate acid of 3,4-dimethylbenzoate. It is also related to or classified as dimethylbenzoic acid.
The molecule <smiles>C1CCN[C@@H](C1)[C@@H](C2=CC(=NC3=C2C=CC=C3C(F)(F)F)C(F)(F)F)O</smiles> is an optically active form of [2,8-bis(trifluoromethyl)quinolin-4-yl]-(2-piperidyl)methanol having (+)-(11R,2'S)-erythro-configuration. An antimalarial agent, used in racemic form, which acts as a blood schizonticide; its mechanism of action is unknown. It has a role as an antimalarial. It is an enantiomer of a (-)-(11S,2'R)-erythro-mefloquine.
The molecule <smiles>C\C(CCCc1ccoc1)=C/CC\C(C)=C\CCc1ccoc1</smiles> is Anhydrofurospongin-1. It has the role of metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)[O-]</smiles> is a toluate that is the conjugate base of p-toluic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a p-toluic acid.
The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@@H](O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCc1ccc(F)cc1</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an 8-(4-fluorophenyl)octanoyl group attached to the nitrogen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CC1=CC(=O)[C@H](CC(O)=O)C1(C)C</smiles> is an optically active form of (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid having R-configuration. It is a conjugate acid of [(R)-2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl]acetate. It is also related to or classified as (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetic acid .
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)CCC(=O)O)O)C)O</smiles> is a derivative of succinic acid in which one of the carboxy groups is esterified by the C-21 hydroxy group of cortisol (hydrocortisone). It is a dicarboxylic acid monoester, a hemisuccinate and a tertiary alpha-hydroxy ketone. It derives from a cortisol.
The molecule <smiles>COC(=O)C(\CC\C=C(/C)C(O)=O)=C/CC\C(C)=C\CC\C(C)=C\CCc1ccoc1</smiles> is Isofurospongin-4. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@H]1[C@@]2(C[C@@]3([C@]1([C@H](C4=C5[C@H](C(=O)O[C@H]([C@@]5(CC[C@@H]4[C@@]3([C@H]2CC(=O)OC)C)C)C6=COC=C6)OC(=O)C)OC(=O)C)O)O)C</smiles> is a limonoid with a phragmalin skeleton isolated from the leaves of Trichilia connaroides. It has a role as a metabolite and a plant metabolite. It is an acetate ester, a delta-lactone, a bridged compound, a member of furans, a limonoid, an organic heteropentacyclic compound, an enoate ester and a methyl ester. It derives from a tiglic acid.
The molecule <smiles>CC(C)c1cc2CC[C@H]3[C@]4(C)CCC[C@]3([C@H](O)OC4)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, cyclic ether, tetracyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. It has the role of antigen. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CC1=CC(=O)[C@H](CC([O-])=O)C1(C)C</smiles> is A 4-oxo monocarboxylic acid anion that is the conjugate base of [(R)-2,2,3-trimethyl-5-oxocyclopent-3-enyl]acetic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2,2,3-trimethyl-5-oxocyclopent-3-en-1-yl)acetate .
The molecule <smiles>CCCCCCC\C(C)=C/C(=O)OC(C)CCCC\C=C(\C)CC(O)=O</smiles> is Officinoic acid B. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC(=O)N[C@@H](CSC(CC(=O)O)C(=O)O)C(=O)O</smiles> is an N-acetyl-L-amino acid that is L-cysteine in which the hydrogen of the thiol group has been replace by a 1,2-dicarboxyethyl group. The first metabolite in the disposal of S-(2-succino)-L-cysteine by Bacillus subtilis. It is a N-acetyl-L-amino acid, a L-cysteine derivative and a tricarboxylic acid. It is a conjugate acid of a N-acetyl-S-(2-succino)-L-cysteine(3-).
The molecule <smiles>CC(C)c1cc2[C@@H]3C[C@H]4[C@]5(C)CCC[C@]4([C@@H](OC5)O3)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as bridged compound, abietane diterpenoid, cyclic ether.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A sialotetraosylceramide consisting of a linear pentasaccharide made up from one sialyl residues, two galactose residues, one N-acetylglucosamine residue and a glucose residue at the reducing end attached to N-stearoylsphingosine via a beta-linkage. It is also related to or classified as sialotetraosylceramide.
The molecule <smiles>CC1(C)C2CC(O)C1(C)C(=O)C2</smiles> is A cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. Its functional parent is camphor. It is also related to or classified as bornane monoterpenoid, cyclic monoterpene ketone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is a D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of alpha-D-fructofuranose 1,6-bisphosphate. It is a conjugate base of an alpha-D-fructofuranose 1,6-bisphosphate.
The molecule <smiles>CCCCCC\C(C)=C/C(=O)OCC(C)CCCC(C)CC(O)=O</smiles> is Officinoic acid A. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4</smiles> is a cephalosporin compound having pyridinium-1-ylmethyl and 2-thienylacetamido side-groups. A first-generation semisynthetic derivative of cephalosporin C. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen.
The molecule <smiles>CC(C)c1cc2C(=O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as cyclic terpene ketone, abietane diterpenoid, diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)CCCC[C@@H]1CCSS1)NC(=O)[C@H](CC(O)=O)NC(C)=O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A polypeptide comprising the 12-amino acid sequence KATIGFEVQEE where the N-terminal lysyl (K) residue has an acetyl group at the Nalpha-position and a lipoyl group on the side-chain. A component of the inner lipoyl domain of the second enzyme of the pyruvate dehydrogenase complex (PDC-E2), to which antibodies are raised in the autoimmune disease primary biliary cirrhosis. It has the role of epitope. It is also related to or classified as polypeptide . It is also related to or classified as N(alpha)-acetylpeptide, lipopeptide.
The molecule <smiles>Cc1ccc(C([O-])=O)c(C)c1</smiles> is A dimethylbenzoate in which the two methyl groups are located at positions 2 and 4. Its functional parent is benzoate. It is also related to or classified as dimethylbenzoate.
The molecule <smiles>S(OC1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(OC)C=C4)CO)(O)(=O)=O</smiles> is Isoscutellarein 4'-methyl ether 8-(2''-sulfatoglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(=O)CCCCCCCCCCCC/C=C/CCCCCCCC</smiles> is 14E-tricosenoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1</smiles> is 7,8-Epoxyfurospongin-1, (rel)-. It has the role of metabolite. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>C[C@@]12CC[C@@H](C1(C)C)C[C@H]2NC(=O)CCN3C4=CC=CC=C4N=C3C5CCCCC5</smiles> is a member of the class of benzimidazoles that is the amide obtained by formal condensation of the carboxy group of 3-(2-cyclohexylbenzimidazol-1-yl)propanoic acid with the amino group of (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is a member of benzimidazoles, a monocarboxylic acid amide and a bridged compound.
The molecule <smiles>CC(C)c1cc2[C@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OC)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)CO[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1O)OC</smiles> is A glycopeptidolipid antigen isolated from Mycobacterium peregrinum. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
The molecule <smiles>Cc1ccc(C(O)=O)c(C)c1</smiles> is A dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 4. It has the role of metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 2,4-dimethylbenzoate. It is also related to or classified as dimethylbenzoic acid.
The molecule <smiles>N(C(=O)CCCCCCCCCCCCCCC)[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O[C@@H]3[C@@H]([C@@H](O[C@H]4[C@@H]([C@H]([C@@H](O)[C@H](O4)CO)O)NC(C)=O)[C@H]([C@@H](CO)O3)O)O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is an N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide in which the ceramide N-acyl group is specified as hexadecanoyl. It is also related to or classified as N-acetyl-beta-D-galactosaminyl-(1->3)-alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C(=O)C=C5C=CCC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C</smiles> is Kibalaurifenone. It has the role of metabolite. It is also related to or classified as steroid lactone.
The molecule <smiles>C1CC2=C(C=CC(=C2)F)OC1C(CNCC(C3CCC4=C(O3)C=CC(=C4)F)O)O</smiles> is a member of the class of chromanes that is 2,2'-iminodiethanol in which one hydrogen attached to each hydroxy-bearing carbon is replaced by a 6-fluorochroman-2-yl group. It is an organofluorine compound, a secondary amino compound, a secondary alcohol, a diol and a member of chromanes.
The molecule <smiles>CC(C)c1cc2[C@@H](O)[C@H]3OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)c2cc1O</smiles> is an  abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has the role of plant metabolite. It is also related to or classified as abietane diterpenoid, diterpene lactone, tetracyclic diterpenoid.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=S</smiles> is A thiouridine in which the oxygen replaced by sulfur is that at C-2. It is also related to or classified as thiouridine, nucleoside analogue.
The molecule <smiles>NC(CC1CCC(O)C=C1)C(O)=O</smiles> is an alpha-amino acid that is alanine substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group. It is also related to or classified as secondary alcohol . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>CP(=O)([O-])OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is a C-nitro compound that is a phosphonate transition state analogue with affinity for catalytic antibody (esterase) CNJ206. It has a role as an epitope. It is a C-nitro compound and an organophosphonate oxoanion.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])C=CC5=C[C@@H](CC[C@]5(C)[C@@]4([H])CC[C@]13C(=O)O[C@H]2C)N(C)C(C)=O</smiles> is Kibalaurifoline. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>[65Zn]</smiles> is a zinc atom in which the nucleus contains 35 neutrons. It has a half-life of 244 days, decaying by emission of a positron (beta(+) decay), and is the most abundant and stable of the 25 known radioisotopes of zinc.