mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1</smiles> is an organic heterotricyclic compound that is 1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromene substituted by 4-hydroxyphenyl and hydroxy groups at positions 4 and 8, respectively (the 3aS,4R,9bR-stereoisomer). It is an estrogen receptor beta agonist and exhibits antineoplastic activity. It has the role of antineoplastic agent. It has the role of estrogen receptor agonist. It has the role of apoptosis inducer. It is also related to or classified as diol .  It is also related to or classified as phenols . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)OC</smiles> is a member of the class of acetamides that is paracetamol sulfate substituted by a methoxy group at position 3. It has a role as a drug metabolite. It is an aryl sulfate, a member of acetamides and a monomethoxybenzene. It derives from a paracetamol sulfate. It is a conjugate acid of a 2-methoxyacetaminophen sulfate(1-).
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is decaanion of 1D-myo-inositol 1,2,3,4,5-pentakisphosphate arising from global deprotonation of the phosphate groups. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O</smiles> is an organosulfate oxoanion that is the conjugate base of 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose, arising from deprotonation of the sulfate OH group It is a conjugate base of a 2-acetamido-2-deoxy-3-O-(6-O-sulfo-beta-D-glucosyl)-beta-D-galactose.
The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)[O-])O)O)[NH3+])[NH3+])O</smiles> is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-Glc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>COC(=O)[C@@H]1[C@H]([C@@H]2CN3C(=CC=C(C3=O)C4=CC=CC=C4)[C@@H]2N1C(=O)CC5CC5)CO</smiles> is (2S,3S,3aR,9bR)-1-(2-cyclopropyl-1-oxoethyl)-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C1[C@H]([C@H](CSS1)O)O</smiles> is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.
The molecule <smiles>C1=NC(=C(N1)C[C@@H](C(=O)[O-])[NH3+])S(=O)C[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-alpha-amino acid zwitterion formed from S-(5-histidyl)cysteine sulfoxide by transfer of protons from the two carboxy to the two amino grousp; major species at pH 7.3. It derives from a L-histidine zwitterion and a L-cysteine zwitterion. It is a tautomer of a S-(5-histidyl)cysteine sulfoxide.
The molecule <smiles>CCN(C1CCOCC1)C2=CC(=CC(=C2C)/C(=N/CC=3C(C)=CC(C)=NC3O)/O)C4=CC=C(C=C4)CN5CCOCC5</smiles> is tazemetostat is a methyltransferase inhibitor used to treat metastatic or locally advanced epithelioid sarcoma not eligible for complete resection. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8R,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2CO)C(=O)C)CN(C)C(=O)C3=CC=CC=N3</smiles> is LSM-40190. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(CC(C(=O)[O-])[NH3+])C(C[NH3+])O</smiles> is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-beta-D-Gal and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
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)CC3=CC=NC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H]([C@@]2([C@]13[C@@H]([C@@H](C[C@@H]2OC(=O)C4=CC=CC=C4)C(O3)(C)C)OC(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)O)OC(=O)C</smiles> is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
The molecule <smiles>C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is an ionic phospholipid that is the conjugate base of 1-archaetidyl-D-myo-inositol, obtained by deprotonation of the phosphate OH group. It is a conjugate base of a 1-archaetidyl-D-myo-inositol.
The molecule <smiles>O1C(CC(=O)C2=C1C(OC)=C(OC)C=C2OC)C3=CC(OC)=C(OC)C=C3</smiles> is 3',4',5,7,8-Pentamethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC/C=C/C(=O)C</smiles> is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=CC=CC=C2</smiles> is the simplest member of the class of benzophenones, being formaldehyde in which both hydrogens are replaced by phenyl groups. It has a role as a photosensitizing agent and a plant metabolite.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(=O)C)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)CO)OCCCCCCC=C)NC(=O)C</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->3)-alpha-D-GalNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CN=CN=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(5-pyrimidinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-allothreonine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-allothreonine.
The molecule <smiles>C(C[NH+](CC(=O)[O-])CC(=O)[O-])NCC(=O)[O-]</smiles> is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)COC(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid ester comprising beclomethasone having propionyl groups at the 17- and 21-positions. It has the role of anti-inflammatory drug. It has the role of anti-arrhythmia drug. It has the role of anti-asthmatic drug. It has the role of prodrug. Its functional parent is beclomethasone.  It is also related to or classified as 11beta-hydroxy steroid . It is also related to or classified as propanoate ester .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid .   It is also related to or classified as enone . It is also related to or classified as glucocorticoid, 20-oxo steroid, steroid ester, chlorinated steroid, corticosteroid.
The molecule <smiles>CN1CCN(CC1)C(=O)C[C@@H]2CC[C@H]3[C@H](O2)COC[C@@H](CN3C(=O)C4=CC=CC=C4F)O</smiles> is 2-[(3R,6aS,8S,10aS)-1-[(2-fluorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methyl-1-piperazinyl)ethanone. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O</smiles> is semisynthetic derivative of erythromycin A. It has a role as an antibacterial drug. It is an erythromycin derivative, a macrolide and a semisynthetic derivative. It derives from an erythromycin A.
The molecule <smiles>COc1ccc(Br)cc1</smiles> is A monomethoxybenzene carrying a bromo substituent at position 4.  It is also related to or classified as organobromine compound . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>[H][C@@]1(CCCNC1)C1=CC=C(C=C1)N1C=C2C=CC=C(C(N)=O)C2=N1</smiles> is A 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide that has R-configuration. It is a potent PARP1 inhibitor with IC50 of 2.4 nM. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It is also related to or classified as 2-[4-(piperidin-3-yl)phenyl]-2H-indazole-7-carboxamide .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose.
The molecule <smiles>C1=CC(=C(C=C1O)CO)O</smiles> is an aromatic primary alcohol that is benzyl alcohol substituted by hydroxy groups at positions 2 and 5. It has a role as an antioxidant, an antineoplastic agent, an apoptosis inhibitor and a fungal metabolite. It is an aromatic primary alcohol and a member of phenols. It derives from a benzyl alcohol and a hydroquinone.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)NC(C)=O)O[C@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCCCCCC=C)NC(C)=O)O</smiles> is A glycoside formed between the branched tetrasaccharide alpha-L-Fuc-(1->2)-[alpha-D-GalNAc-(1->3)]-beta-D-Gal-(1->4)-beta-D-GlcNAc and the alkenyl alcohol oct-7-en-1-ol. Its functional parent is oct-7-en-1-ol. It is also related to or classified as glycoside .
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)O)C)O)C</smiles> is a tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has a role as a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>O1[C@H](C(O)=O)[C@H]([C@H](O)[C@H]([C@@H]1O[C@@H]2C[C@H](N(C)C2=O)C=3C=NC=CC3)O)O</smiles> is A beta-D-glucosiduronic acid that is trans-3-hydroxycotinine in which the hydroxy hydrogen is replaced by a beta-D-glucuronyl residue. It has the role of human xenobiotic metabolite. It has the role of human urinary metabolite. Its functional parent is trans-3-hydroxycotinine. It is a conjugate acid of trans-3-hydroxycotinine beta-D-glucuronide(1-).   It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as beta-D-glucosiduronic acid, pyridines.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[Si](C)(C)N1C=CN=C1</smiles> is a member of the class of imidazoles in which the hydrogen at position 1 is replaced by a trimethylsilyl group. N-trimethylsilylimidazole is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent. It is a member of imidazoles and a N-silyl compound.
The molecule <smiles>S(CCNC(=O)CCNC(=O)[C@H](O)C(COP(=O)([O-])[O-])(C)C)(=O)(=O)[O-]</smiles> is (R)-4'-phosphopantetheine sulfonate(3-). Its functional parent is D-pantetheine 4'-phosphate(2-). It is also related to or classified as sulfur oxoanion, organophosphate oxoanion.
The molecule <smiles>COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCCNC(=O)C3=NO[C@]4(C3)C=C(C(=O)[C@@H]([C@H]4O)Br)Br)C=C1Br)O)Br</smiles> is an alklaoid obtained from the marine sponge Aplysinella. It has a role as an antineoplastic agent and a marine metabolite. It is a spiro compound, an alpha-bromoketone, an alkaloid, a secondary alcohol, an ether, a methylium and a monocarboxylic acid amide. It derives from a N-substituted putrescine.
The molecule <smiles>C(CCC/C=C\\CC1C(O1)CCCCCO)CCCC(=O)O</smiles> is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.
The molecule <smiles>[C@]12(CC=C3[C@@]([C@]1(C[C@H]([C@]4([C@@]2(CC[C@]4(C(=O)C)O)O)C)OC(=O)/C=C(\C)/C(C)C)[H])(CC[C@@H](C3)O[C@@H]5O[C@@H]([C@@H](O[C@H]6C[C@H](OC)[C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@@H](C7)OC)O)C)[C@H](C5)OC)C)C)O</smiles> is A steroid saponin that is 17alpha-pregnenolone which is substituted by hydroxy groups at positions 8, 12beta, 14beta and 17beta, in which the 14beta-hydrocy group has been acylated by formal condensation with the carboxy group of (2E)-3,4-dimethylpent-2-enoic acid, and in which the hydroxy group at position 3 has been glycosylated with 2,6-dideoxy-3-O-methyl-beta-D-arabino-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranos. A C-21 steroidal glycoside, it is the essential active ingredient of the traditional Chinese medicine Qingyangshen, isolated from Cynanchum otophyllum and used to treat epilepsy and rheumatic pain. It has the role of anticonvulsant. It has the role of plant metabolite.  It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 14beta-hydroxy steroid, steroid saponin, trisaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1(CCN(CC1)CCCN2C3=C(C4=C2C=CC=C4)C=CC=C3)C5=C(OC)C=CC=C5.Cl</smiles> is nNC 05-2090 hydrochloride is a GABA uptake inhibitor and inhibitor of the beta-GABA transporter (BGT-1). It is also related to or classified as organic molecular entity.
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=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a disaccharide derivative and a quercetin O-glycoside.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=CC(=C1C)OC)C[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups. It is an O,2,3-trimethyltyrosine, a L-tyrosine derivative and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a D-O,2,3-trimethyltyrosine.
The molecule <smiles>[NH3+][C@@H](Cc1c[nH]c2cc(Br)ccc12)C([O-])=O</smiles> is the L-alpha-amino acid zwitterion that results from the transfer of a proton from the carboxylic acid group to the alpha-amino group of L-6'-bromotryptophan. The major species at pH 7.3. It is also related to or classified as aromatic L-alpha-amino acid zwitterion . It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O)O</smiles> is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-).
The molecule <smiles>CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1OC1[C@H](OC)[C@](C)(O)CC2=C1C(O)=C1C(=O)C3=C(O)C=C(OC)C=C3C(=O)C1=C2</smiles> is an anthracycline antibiotic that is steffimycin in which the carbonyl group that is adjacent to the carbon bearing both a hydroxy group and a methyl group has been reduced to the corresponding methylene group. An antitumour anthracycline first isolated from Streptomyces steffisburgensis. It has the role of intercalator. It has the role of antineoplastic agent. It has the role of EC 3.4.24.3 (microbial collagenase) inhibitor. It has the role of bacterial metabolite. Its functional parent is 2-O-methyl-alpha-L-rhamnose. It is also related to or classified as anthracycline antibiotic.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C3C(=CC(OC)=C2)C=C(O)C4=C3OC(=CC4=O)C)COC5OC(C(O)C(O)C5O)CO</smiles> is Isorubrofusarin 10-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(C(CCCC)O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxyhexanoic acid. Its functional parent is 2-hydroxyhexanoic acid. It is a conjugate acid of 2-hydroxyhexanoyl-CoA(4-). It is also related to or classified as hydroxy fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@@H]4[C@H](CN3C2=O)[C@H]([C@@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> is (2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>CNC(=O)CSP(=O)(OC)OC</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC([C@]12CCC[NH+]3[C@H]1[C@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144371 (and Fig. S10). It is an indole alkaloid cation and an ammonium ion derivative. It is an enantiomer of a (-)-echitovenine(1+).
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(OC)C=C4)COC(=O)/C=C/C5=CC=C(O)C=C5</smiles> is Kaempferol 7,4'-dimethyl ether 3-(6''-(E)-p-coumarylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoid .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC4CCCCC4</smiles> is 3-cyclohexyl-1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.