mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups specified at positions 1 and 2 are palmitoyl and (11Z,14Z)-eicosadienoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphocholine and a phosphatidylcholine 36:2. It derives from a hexadecanoic acid and an (11Z,14Z)-icosadienoic acid.
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)C3=CC=C(C=C3)C</smiles> is N-[[(3S,9S,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,4-dimethylbenzenesulfonamide. 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@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. Its functional parent is beta-D-glucose. Its functional parent is (S)-2-trans-abscisic acid. It is also related to or classified as (S)-2-trans-abscisic acid D-glucopyranosyl ester .
The molecule <smiles>S(O[C@@H]1[C@@H](NC(=O)C)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@H](O[C@@H]3[C@@H](O[C@@H]4[C@H](O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]5CO)O[C@H]6[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]6CO[C@@H]7O[C@H]([C@@H](O)[C@@H](O)[C@@H]7O)C)O)O[C@@H]([C@H]4O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](OS(O)(=O)=O)[C@H]%10NC(=O)C)CO)[C@H](O)[C@H]9NC(=O)C)CO)CO)O[C@@H]([C@@H](O)[C@@H]3O)CO)O[C@@H]2CO)O[C@@H]([C@@H]1O)CO)(O)(=O)=O</smiles> is [(2S,3R,4R,5S,6R)-3-Acetamido-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3R,4S,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CCC(=C)C=C)/C)/C)/C)C</smiles> is a sesterterpene that is beta-farnesene in which one of the terminal methyl hydrogens has been replaced by a geranyl group. It has a role as a bacterial metabolite. It is a sesterterpene and a polyene. It derives from a trans-beta-farnesene.
The molecule <smiles>COc1ccc(C[C@H]2N(C)CCc3cc4OCOc4cc23)c(C=O)c1OC</smiles> is canadaline. It has the role of metabolite. It is also related to or classified as isoquinolines.
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)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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-[(3S,9S,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>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)N=C(NC2=O)N</smiles> is a GDP-D-glucose(2-) having alpha-configuration at the anomeric centre. It is a GDP-D-glucose(2-) and a ribonucleoside 5'-diphosphate-alpha-D-glucose(2-). It is a conjugate base of a GDP-alpha-D-glucose.
The molecule <smiles>CCCN(C)C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1OC(OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C(O)=O)[C@H]1O</smiles> is A polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage. It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)CCC(=O)O)C</smiles> is a steroid ester that is the O-succinoyl derivative of 11alpha-hydroxyprogesterone. It is a 20-oxo steroid, a dicarboxylic acid monoester, a steroid ester, a 3-oxo-Delta(4) steroid and a hemisuccinate. It derives from a succinic acid and an 11alpha-hydroxyprogesterone.
The molecule <smiles>CC1OC=C(OC(C)=O)C(CC(=O)OCCc2ccc(O)c(O)c2)C1C=O</smiles> is oleuropein (aldehyde form). It has the role of metabolite. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a triterpenoid saponin that is (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as a plant metabolite and an antineoplastic agent. It is a cyclic ether, a hexacyclic triterpenoid, a tetrasaccharide derivative, a triterpenoid saponin and a secondary alcohol.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of 7,8-dihydroneopterin 3'-phosphate arising from deprotonation of phosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCCCC[C@H](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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydecanoic acid. It is a (R)-3-hydroxyacyl-CoA and a 3-hydroxydecanoyl-CoA. It derives from a decanoic acid. It is a conjugate acid of a (R)-3-hydroxydecanoyl-CoA(4-).
The molecule <smiles>[NH3+]CC[C@H]([NH3+])C([O-])=O</smiles> is conjugate acid of L-2,4-diaminobutyric acid. It is a conjugate acid of L-2,4-diaminobutyric acid. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC(\C=C\C1(O)C(C)=CC(=O)CC1(C)C)=C/C([O-])=O</smiles> is any member of the class of abscisates obtained by removal of a proton from the carboxy group of a 2-trans-abscisic acid. It is also related to or classified as abscisates .
The molecule <smiles>[Sb](F)(F)(F)(F)F</smiles> is antimony pentafluoride. It has the role of NMR solvent. It has the role of Lewis acid. It is also related to or classified as inorganic fluoride salt, antimony molecular entity.
The molecule <smiles>C[C@H](C[C@H]([C@H](C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)O)C)C</smiles> is a pentacyclic triterpenoid that is 9beta,19-cyclolanostane substituted by an oxo group at position 3 and hydroxy groups at positions 7, 23R*, 24R* and 25. It has been isolated from the leaves of Combretum quadrangulare. It has a role as a plant metabolite. It is a cyclic terpene ketone, a tetrol, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid. It derives from a hydride of a cycloartane.
The molecule <smiles>C\C=C(\C=O)C(CC=O)CC(=O)OCCc1ccc(O)c(O)c1</smiles> is oleuropein (dialdehyde form). It has the role of plant metabolite. Its functional parent is hydroxytyrosol. It is also related to or classified as carboxylic ester . It is also related to or classified as catechols .  It is also related to or classified as enal . It is also related to or classified as dialdehyde.
The molecule <smiles>CC(C)[C@@H](C(=O)O)N</smiles> is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3S,9S,10R)-12-[(2R)-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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(CC[C@@]2([H])[C@@]1(C)CC[C@@]1([H])C(C)(C)[C@@H](O)CC[C@]21C)[C@](C)(O)CC\C=C(/C)CCC=C(C)C</smiles> is A tricyclic triterpenoid that is perhydro-1H-cyclopenta[a]naphthalene that is substituted bu methyl groups at positions 3a, 6, 6, and 9a, by a hydroxy group at position 7, and by a (2R,5E)-2-hydroxy-6,10-dimethylundeca-5,9-dien-2-yl group at position 3 (the     3R,3aR,5aR,7S,9aR,9bR-isomer). It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as tricyclic triterpenoid.
The molecule <smiles>COC1=C(C=C(C=C1)/C=C\\2/C(=O)C3=C(O2)C=C(C=C3OC)OC)OC</smiles> is a methoxyaurone that is aureusidin in which the hydroxy groups at positions 4, 6, 3' and 4' have been replaced by methoxy groups respectively. It has been isolated from the roots of Cyperus teneriffae. It has a role as a plant metabolite. It derives from an aureusidin.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(cc2O)-c2cc(=O)c3c(O)cc(O)cc3o2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A  glycosyloxyflavone that is  luteolin substituted by a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from Olea europaea. It has the role of plant metabolite. Its functional parent is luteolin. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
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)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9R,10R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H]1[C@H](COC1=O)CC2=CN=CN2C.Cl</smiles> is the hydrochloride salt of (+)-pilocarpine, a medication used to treat increased pressure inside the eye and dry mouth. It contains a (+)-pilocarpine.
The molecule <smiles>O1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and D-galactopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-mannose. Its functional parent is D-galactopyranose. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide .
The molecule <smiles>CCCC/C=C\\CCCCCCCC(=O)[O-]</smiles> is a tetradecenoate that is the conjugate base of myristoleic acid. It has a role as a plant metabolite. It is a conjugate base of a myristoleic acid.
The molecule <smiles>CCCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> is Jadomycin DNL. It has the role of metabolite. It is also related to or classified as isoquinolines.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O.O</smiles> is a hydrate that is the monohydrate of cilazapril. It is used for the treatment of hypertension and heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It contains a cilazapril.
The molecule <smiles>C(CCC(=O)O)C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is (5Z,8Z,11Z,14Z)-icosatetraene in which the two methyl groups are replaced by carboxy groups. It is an alpha,omega-dicarboxylic acid and an icosatetraenedioic acid. It is a conjugate acid of a (5Z,8Z,11Z,14Z)-icosatetraenedioate.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-glutamine with the amino group of L-valine. It derives from a L-glutamine and a L-valine.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](C)NC(=O)C1(Cc2ccccc2C1)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide .
The molecule <smiles>CCOC(=O)CC(C)=O</smiles> is an ethyl ester resulting from the formal condensation of the carboxy group of acetoacetic acid with ethanol. It has the role of antibacterial agent. It has the role of flavouring agent. It has the role of plant metabolite. Its functional parent is acetoacetic acid. It is also related to or classified as ethyl ester .
The molecule <smiles>C(/C(=C\\C(=O)[O-])/C(=O)[O-])C(=O)C(=O)[O-]</smiles> is trianion of (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid arising from deprotonation of all three carboxylic acid groups. It is a conjugate base of a (1E)-4-oxobut-1-ene-1,2,4-tricarboxylic acid.
The molecule <smiles>CCC[C@H]1N2C(OC1=O)c1cc(C)cc(O)c1C1=C2C(=O)c2c(O[C@H]3C[C@@H](O)[C@@H](O)[C@H](C)O3)cccc2C1=O</smiles> is Jadomycin DNV. It has the role of metabolite. It is also related to or classified as isoquinolines.
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=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C[C@@H](CC(=C)C=C)O)C</smiles> is a meroterpenoid that is (4R)-octa-2,7-dien-4-ol substituted at positions 2 and 6 by methyl and methylidene groups respectively. It has a role as an animal metabolite. It is a meroterpenoid, a secondary alcohol and an olefinic compound.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, tyrosyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide .
The molecule <smiles>C1=CC=C2C(=C1)C(=C[N]2)C[C@H](C(=O)O)N</smiles> is the D-enantiomer of tryptophanyl radical. It has a role as a bacterial metabolite. It is a D-amino acid radical and a tryptophanyl radical. It derives from a D-tryptophan. It is a conjugate base of a D-tryptophanyl radical cation. It is an enantiomer of a L-tryptophanyl radical.
The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@]2(C)OC1=O)[C@@H]1[C@@H](C)CC=CC1=O</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 6-methyl-2-oxocyclohex-3-en-1-yl group at position 3, a methyl group at position 6a and a 4,6,8-trimethyldeca-2,4-dienoyl group at position 9. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of Chaetomium metabolite.  It is also related to or classified as gamma-lactone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>CCOC(=O)C1=CN=CN1[C@H](C)C2=CC=CC=C2</smiles> is the ethyl ester of 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid. It is an intravenous general anaesthetic with no analgesic activity. It has a role as an intravenous anaesthetic and a sedative. It is a member of imidazoles and an ethyl ester. It derives from a 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylic acid.
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,10R)-12-[(2R)-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>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. It is an amino disaccharide and a member of acetamides.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide .
The molecule <smiles>C1[C@@H](C[NH2+][C@@H]1C(=O)[O-])O[C@@H]2[C@@H]([C@H]([C@@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp. It is a tautomer of a 4-O-(beta-L-Araf-(1->2)-beta-L-Araf-(1->2)-beta-L-Araf)-cis-L-Hyp.
The molecule <smiles>CC1=CC(=C2C=CC=C2C(=C1)C)C</smiles> is a member of the class of azulenes that is azulene substituted by methyl groups at positions 4, 6 and 8 respectively. It has a role as a metabolite. It derives from a hydride of an azulene.
The molecule <smiles>CCC(C)CC(C)\C=C(C)\C=C\C(=O)C[C@H]1C2=COC(=CC2=CC(=O)[C@]1(C)O)[C@@H]1[C@@H](C)C[C@@H](O)CC1=O</smiles> is an  azaphilone that is 7,8-dihydro-6H-isochromen-6-one substituted by a hydroxy group at position 7, a 4-hydroxy-2-methyl-6-oxocyclohexyl group at position 3, a methyl group at position 7 and a 5,7,9-trimethyl-2-oxoundeca-3,5-dien-1-yl group at position 8. Isolated from Chaetomium longirostre, it exhibits cytotoxic and antimalarial activities. It has the role of antineoplastic agent. It has the role of antimalarial. It has the role of Chaetomium metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as enone . It is also related to or classified as organic heterobicyclic compound, azaphilone.
The molecule <smiles>C1=CC(=CC(=C1)OC(=O)C2=CC=CS2)C=C3C(=O)NN(C3=O)C4=CC(=C(C=C4)F)Cl</smiles> is 2-thiophenecarboxylic acid [3-[[1-(3-chloro-4-fluorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]phenyl] ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=COC(=C6)[O-])O)CO)O)O)O)O</smiles> is conjugate base of ouabain; major species at pH 7.3. It is a cardenolide glycoside, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid and a 5beta-hydroxy steroid. It is a conjugate base of an ouabain.
The molecule <smiles>COC(=O)C1=NN(C(C1)(C2=CC=CC=C2)O)C(=O)C3=CC=C(C=C3)Cl</smiles> is 1-[(4-chlorophenyl)-oxomethyl]-5-hydroxy-5-phenyl-4H-pyrazole-3-carboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CSCO)C(=O)NCC([O-])=O)C([O-])=O</smiles> is conjugate base of S-(hydroxymethyl)glutathione. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](Cc1cscn1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(O)=O</smiles> is A fifteen-membered glycopeptide comprising glycyl, glutaminyl, alanyl, glycyl, 3-(1,3-thiazol-4-yl)alanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence. It is also related to or classified as glycopeptide .
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of L-gamma-glutamyl-L-cysteine arising from deprotonation of both carboxy groups and protonation of the primary amino group; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-gamma-glutamyl-L-cysteine.