mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C=CC(=O)C4)C)C</smiles> is an androstanoid that is (5alpha)-androst-1-en-17beta-yl propanoate substituted by an oxo group at position 3. It is a steroid ester, a 3-oxo-Delta(1) steroid and an androstanoid. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>COc1ccc2c(c1)oc(cc2=O)-c1cc(OC)c(OC)cc1O</smiles> is A monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as trimethoxyflavone, monohydroxyflavone.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)O)I)O</smiles> is a phenylpyruvic acid derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate acid of a 4-hydroxy-3-iodophenylpyruvate.
The molecule <smiles>CC1=CC[C@@H](C([C@@H]1CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)(C)C)O</smiles> is a triterpenoid that is 4,6,6-trimethylcyclohex-3-en-1-ol which is substituted at position 5 by a (3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraen-1-yl group, originally isolated from the nonsaponifiable lipids of sasanqua oil (Camellia sasanqua). It is a triterpenoid, a monocyclic compound and a secondary alcohol.
The molecule <smiles>C[NH2+]CCCC[NH3+]</smiles> is dication of N-methylputrescine arising from protonation of both amino groups; major species at pH 7.3. It has a role as a human metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-methylputrescine.
The molecule <smiles>COc1ccc(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> is A tetramethoxyflavone that is flavone substituted by methoxy groups at positions 3, 7, 8 and 4' and a hydroxy group at position 3'. Isolated from the aerial parts of Mimosa diplotricha, it exhibits antiproliferative activity. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as monohydroxyflavone, tetramethoxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)O</smiles> is a mycolic acid produced by Mycobacterium tuberculosis. Its structure is that of tetracosanoic acid substituted at position 2 by a 1-hydroxy-18-[2-(17-methoxy-18-methylhexatriacontyl)cyclopropyl]octadecyl group. It has a role as an epitope and a bacterial metabolite. It is a mycolic acid and an ultra-long-chain fatty acid. It is a conjugate base of a methoxy mycolate.
The molecule <smiles>C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O</smiles> is a 3beta-sterol that is androsta-5,16-dien-3beta-ol substituted at position 17 by a 3-pyridyl group. Administered as the O-acetate, it is used for treatment of metastatic castrate-resistant prostate cancer. It has a role as an antineoplastic agent and an EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. It is a 3beta-sterol and a member of pyridines. It derives from a hydride of an androstane.
The molecule <smiles>COc1cc(O)c(cc1O)-c1oc2c(OC)c(OC)ccc2c(=O)c1OC</smiles> is A dihydroxyflavone that is flavone substituted by hydroxy groups at positions 2' and 5' and methoxy groups at positions 3, 7, 8 and 4'. It has been isolated from the aerial parts of Mimosa diplotricha. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as dihydroxyflavone, tetramethoxyflavone.
The molecule <smiles>C(=O)(N)NC(=O)NC(=O)[O-]</smiles> is an organic anion resulting from the deprotonation of the carbamic acid group of 1-carboxybiuret. It is a conjugate base of a 1-carboxybiuret.
The molecule <smiles>CC(C)C[C@H]1COCC2=CN(CC[C@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4R,7S)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)c1ccc(O)c(O)c1</smiles> is 3,4-dihydroxyacetophenone. It has the role of metabolite. It is also related to or classified as acetophenones.
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)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It derives from a linoleic acid and an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-2-linoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of palmitic (hexadecanoic acid) with the hydroxy group of all-trans-retinol. It is a retinyl palmitate and an all-trans-retinyl ester. It derives from an all-trans-retinol.
The molecule <smiles>Cn1ccc(=O)[nH]c1=O</smiles> is A pyrimidone that is uracil with a methyl group substituent at position 1. It has the role of metabolite. Its functional parent is uracil. It is also related to or classified as pyrimidone, nucleobase analogue.
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]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC(=O)[C@@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)N1)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N4)CO)CCCNC(=N)N)NC2=O)N)CCCCN)CO)O)CO)CO)CC(=O)N)O)CC7=CC=C(C=C7)O)[C@@H](C)O)CCCCN)CCCNC(=N)N)C(=O)N[C@@H](CC8=CC=C(C=C8)O)C(=O)N)CC(=O)N)CC9=CC=C(C=C9)O)CO)O</smiles> is a heterodetic cyclic polypeptide consisting of the linear sequence Cys-Lys-Ser-Hyp-Gly-Ser-Ser-Cys-Ser-Hyp-Thr-Ser-Tyr-Asn-Cys-Cys-Arg-Ser-Cys-Asn-Hyp-Tyr-Thr-Lys-Arg-Cys-Tyr-NH2 with three disulfide bridges between cysteine residues 1-16, 8-19 and 15-26. Isolated from the venom of the fish-hunting snail Conus geographus. It has a role as a venom, a neurotoxin, a calcium channel blocker and a marine metabolite. It is a polypeptide, a heterodetic cyclic peptide, an organic disulfide and a peptidyl amide.
The molecule <smiles>O=C1CCC2(CC1)CC3NCC(CC4=CC=C(O)C=C4)[NH+]2C3</smiles> is major species at pH 7.3. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>OCc1ccc(o1)-c1nccc2c3ccccc3[nH]c12</smiles> is perlolyrine. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O</smiles> is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolinemonocarboxylic acid, an organofluorine compound, an aromatic ether, a quinolone and a member of monochlorobenzenes.
The molecule <smiles>[C@H](C=O)(N1C2(CCC(CC2)=O)C[C@@H](C1)[NH2+]C)CC3=CC=C(C=C3)OC</smiles> is major species at pH 7.3. It is also related to or classified as methylated secondary ammonium ion .
The molecule <smiles>C1COCCN1[C@H]2[C@@H]([C@@H](CC2=O)OCC3=CC=C(C=C3)C4=CC=CC=C4)CC/C=C\\CCC(=O)[O-]</smiles> is an oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of (1S,2S,5R)-AH23848. It is a conjugate base of a (1S,2S,5R)-AH23848. It is an enantiomer of a (1R,2R,5S)-AH23848(1-).
The molecule <smiles>OCc1ccc(o1)-c1nc(cc2c3ccccc3[nH]c12)C(O)=O</smiles> is flazin. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)N</smiles> is an aminobutanoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-aminobutanoic acid. It derives from a butyryl-CoA and a 3-aminobutanoic acid. It is a conjugate acid of a 3-aminobutyryl-CoA(3-).
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)CC3=CN=CC=C3)CNC(=O)C</smiles> is LSM-38074. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1ccc(O)cc1</smiles> is p-methoxyphenol. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1CCN2[C@H](CN(C1)CC3=CC=CC=C3F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(8S,9R,10R)-6-[(2-fluorophenyl)methyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1CC[C@@]2(CCC(=C([C@@H]2[C@H]1C)CC[C@H]3C(=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C</smiles> is a triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group. It is a triterpenoid, a secondary alcohol and a member of octahydronaphthalenes.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@@H](NC2=O)C(C)C</smiles> is cyclo(L-Pro-L-Val). It has the role of metabolite. It is also related to or classified as piperazinone.
The molecule <smiles>COC1=C(C(=C2C(=C1)OCO2)OC)C(=O)C(=C)C3=CC=CC=C3O</smiles> is a member of the class of benzodioxoles that is 1,3-benzodioxole which is substituted at positions 5 by a 2-(2-hydroxyphenyl)-3-oxoprop-1-en-3-yl group and at positions 4 and 6 by methoxy groups. A very rare type of isoflavonoid-related 1,2-diaryl-2-propenone found in Dysphania glomulifera (red crumbweed) and D. littoralis, the enone moiety is particularly reactive, undergoing ready Michael addition of water and methanol. Biliatresone has been found to cause extrahepatic biliary atresia (obliteration or discontinuity of the extrahepatic biliary system, resulting in obstruction to bile flow) in a zebrafish model. It has a role as a toxin and a plant metabolite. It is a member of benzodioxoles, an enone, an aromatic ketone, an aromatic ether and a member of phenols.
The molecule <smiles>Oc1cc(O)c2c(c1)occ(-c1ccc(O)c(O)c1)c2=O</smiles> is A member of the class of  7-hydroxyisoflavones which consists of isoflavone substituted by hydroxy groups at positions 5, 7, 3' and 4'. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of radical scavenger. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is isoflavone. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>C(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of glycine, arising from protonation of the amino. It has a role as a fundamental metabolite. It is a conjugate acid of a glycine.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O</smiles> is a glycosyloxyflavone that is 3,5,6,7,4'-pentahydroxyflavonol substituted by a rutinosyl group at position 3 via a glycosidic linkage. Isolated from Daphniphyllum calycinum, it exhibits antioxidant activity. It has a role as a metabolite and a radical scavenger. It is a rutinoside, a tetrahydroxyflavone, a glycosyloxyflavone and a disaccharide derivative.
The molecule <smiles>COc1cc(ccc1O)\C=C\C(=O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@H](CC[C@@]4(C)[C@@H]2CC[C@H]3C1(C)C)C(C)CCC=C(C)C</smiles> is A pentacyclic triterpenoid that is the cinnamate ester of cycloartenol. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of central nervous system drug. It has the role of antineoplastic agent. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is cycloartenol. Its functional parent is trans-ferulic acid. It is also related to or classified as pentacyclic triterpenoid, cinnamate ester.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38078. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=C2C3=C1O[C@@H](C[C@@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4O2)COC(=O)C)O)O)C5=CC=C(C=C5)OC)C)O</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana. It has a role as a plant metabolite. It is a carbohydrate derivative, an organic heterotetracyclic compound and a polycyclic ether. It derives from a 6-O-acetyl-beta-D-glucose.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@@H](O)CO</smiles> is A 1-acyl-sn-glycerol that is the S-enantiomer of  2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is also related to or classified as 1-acyl-sn-glycerol . It is also related to or classified as 1-monolauroylglycerol .
The molecule <smiles>CC(C)C(=C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-ergosta-8,24(28)-diene substituted by geminal methyl groups at position 4 and a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. It is also related to or classified as 3beta-sterol .
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC(CO)O)=O</smiles> is A 1-monoglyceride where the acyl group is arachidonoyl. Its functional parent is arachidonic acid. It is also related to or classified as 1-acylglycerol 20:4 .
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4(CC(=O)O3)O)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and Samadera indica and has been shown to exhibit antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a secondary alcohol, a quassinoid, an organic heteropentacyclic compound, a delta-lactone, an enone, a cyclic ether, a tetrol, a tertiary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>CC[C@H](\C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> is A steroid ester obtained by the formal condensation of the hydroxy group of  phytosterol with acetic acid. It has been obtained from the mycelia of Cordyceps sinensis. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is stigmasterol. It is also related to or classified as acetate ester . It is also related to or classified as steroid ester.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8S)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H](C5(C)C)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 19 respectively (the 2alpha,3alpha-stereoisomer). It has been isolated from the leaves of Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a triol. It derives from a hydride of an ursane.
The molecule <smiles>CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(C)=O)C(C)C</smiles> is A steroid ester obtained by the formal condensation of the hydroxy group of beta-sitosterol with acetic acid. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is sitosterol. It is also related to or classified as acetate ester . It is also related to or classified as steroid ester.
The molecule <smiles>COC(=O)C1=CC(OC)=C(O)C2=C1C(=O)C(=CO2)C1=C(C(C)=O)C2=C(C=C1C(C)=O)C(=O)C1=C(O2)C(O)=C(OC)C=C1C(=O)OC</smiles> is A chromone with formula C32H24O14. It is produced by cultures of Chaetomium sp. Goe 100/2, which was isolated from marine algae. It has the role of marine metabolite. It has the role of fungal metabolite.  It is also related to or classified as methyl ester . It is also related to or classified as polyketide .  It is also related to or classified as phenols .    It is also related to or classified as diester . It is also related to or classified as chromones, organic heterotricyclic compound, aromatic ether, cyclic ether, cyclic ketone, methyl ketone.
The molecule <smiles>C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4.C(CC(=O)O)C(=O)O</smiles> is a succinate salt obtained by combining vatalanib with one molar equivalent of succinic acid. It is a multi-targeted tyrosine kinase inhibitor for all isoforms of VEGFR, PDGFR and c-Kit. It has a role as an angiogenesis inhibitor, an antineoplastic agent, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and a vascular endothelial growth factor receptor antagonist. It contains a vatalanib.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7S,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an ergostanoid that is 5alpha-ergost-7-ene substituted by a beta-hydroxy group at position 3. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as ergostanoid.
The molecule <smiles>C1=CC(=C(C=C1N)C(F)(F)F)Cl</smiles> is a monochlorobenzene that is the 3-trifluoromethyl derivative of 4-chloroaniline. It has a role as an epitope. It is a chloroaniline, a member of monochlorobenzenes and a member of (trifluoromethyl)benzenes.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC(=O)O[C@]3(CC[C@]12C)OC)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is (17R)-17-methylincisterol. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(=O)/C=C/C4=CC=C(C=C4)O)=O)[C@H]([C@H]3O)O</smiles> is trans-4-coumaroyl-AMP(1-). Its functional parent is trans-4-coumarate. Its functional parent is adenosine 5'-monophosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)CC4CC4)[C@@H](C)CO</smiles> is 4-[(4R,5S)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC)[O-])OC)OC</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group of 5-hydroxy-3,3',4',7-tetramethoxyflavone. The major species at pH 7.3. It is a conjugate base of a 5-hydroxy-3,3',4',7-tetramethoxyflavone.
The molecule <smiles>OC[C@H](O)Cc1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a (2R)-2,3-dihydroxypropyl group at position 1. It has been isolated from the mycelia of Cordyceps sinensis. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as beta-carbolines.
The molecule <smiles>C[C@H](CCC(=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]5C=CC7=CC(=O)CC[C@]67C)O)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It derives from a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oic acid. It is a conjugate acid of a 12alpha-hydroxy-3-oxochola-4,6-dien-24-oyl-CoA(4-).
The molecule <smiles>[H][C@](C)(Nc1ccc(C[C@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO[C@H]2O[C@H](COP(O)(=O)O[C@@]([H])(CCC(O)=O)C(O)=O)[C@@H](O)[C@H]2O)cc1)C1N(C=O)c2c(N[C@@]1([H])C)nc(N)[nH]c2=O</smiles> is N(5)-formyl-5,6,7,8-tetrahydromethanopterin. It is a conjugate acid of N(5)-formyl-5,6,7,8-tetrahydromethanopterin(3-). It is also related to or classified as tetrahydromethanopterin.
The molecule <smiles>C[C@H](O)c1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the S enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. Its functional parent is beta-carboline. It is also related to or classified as secondary alcohol . It is also related to or classified as beta-carbolines.
The molecule <smiles>C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CC(C)C)[C@@H](C)O)CC3=CNC4=CC=CC=C43</smiles> is a homodetic cyclic peptide composed of L-alanyl, L-tryptophyl, L-threonyl, L-prolylglycyl, L-leucyl and L-asparaginyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
The molecule <smiles>C[C@@H](O)c1nccc2c3ccccc3[nH]c12</smiles> is A member of the class of beta-carbolines that is beta-carboline substituted by a 1-hydroxyethyl group at position 1 (the R enantiomer). It has been isolated from the mycelia of Cordyceps sinensis. It has the role of fungal metabolite. It is also related to or classified as secondary alcohol . It is also related to or classified as beta-carbolines.
The molecule <smiles>C1COCCO1</smiles> is A dioxane with oxygen atoms at positions 1 and 4. It has the role of metabolite. It has the role of non-polar solvent. It has the role of carcinogenic agent.  It is also related to or classified as dioxane . It is also related to or classified as volatile organic compound.
The molecule <smiles>C/C(=C/CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)/[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CC=C7[C@@]6(CC[C@@H](C7)O)C)C</smiles> is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3beta-hydroxychola-5,20(22)-dien-24-oic acid. It is a conjugate acid of a 3beta-hydroxychola-5,20(22)-dien-24-oyl-CoA(4-).