mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(C4=CC(OC)=C(O[C@@H]5O[C@H]([C@@H](O)C(O)C5O)CO)C=C4)=C(OC)C3=O)=CC2OC)CO</smiles> is Chrysosplenol C 6,4'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C=C1)CS(=O)(=O)N2[C@H]([C@@H]([C@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(phenylmethyl)sulfonyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C[C@H](NC1)C(=O)NCC(=O)O</smiles> is a dipeptide consisting of glycine having an L-prolyl group attached to its alpha-amino nitrogen. It is a tautomer of a L-prolinylglycine zwitterion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is 4-methoxy-N-[(5S,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C=NC=C(C1N)CO</smiles> is an aminopyridine that is 4-aminopyridine which is substituted by a hydroxymethyl group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. It has the role of potassium channel blocker. Its functional parent is 4-aminopyridine. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as aminopyridine, aromatic amine.
The molecule <smiles>CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CCC(=O)O</smiles> is anthracene substituted at C-9 by a propionic acid group and at C-10 by a methyl group. It is a member of anthracenes and a monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCCC(=O)N(C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=CC=C3C1=O)C#N)OC)C</smiles> is LSM-13435. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(C2=C1C=CC3=C2OC(=O)C=C3)C=4C=5N(C6=C(C(=O)C5C(O)=CC4OC)C=CC(OC)=C6OC)C)C(O)(C)C</smiles> is Neoacrimarine K. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)O)O</smiles> is a pentol that is (3S,5R,10R,12S,14S,15R,16R)-12,16-dimethylicosane-3,5,10,14,15-pentol in which the pro-S hydrogen at position 2 is substituted by an amino group. It results from hydrolysis of the O-acyl bonds of fumonisin B1. It is a pentol and a primary amino compound. It is a conjugate base of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol(1+).
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=CC=C3</smiles> is (3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. It derives from a glutaric acid. It is a conjugate acid of a 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-).
The molecule <smiles>COC1=CC(\C=C\C(O)=O)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A methoxyycinnamic acid that is ferulic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It has the role of plant metabolite. Its functional parent is trans-ferulic acid. It is a conjugate acid of 4-O-beta-D-glucosyl-trans-ferulate. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monomethoxybenzene, methoxycinnamic acid, monosaccharide derivative.
The molecule <smiles>CC(=N)C(C#N)C(=O)CSC1=NC2=C(C(=CS2)C3=CC=C(C=C3)F)C(=O)N1C</smiles> is 4-[[5-(4-fluorophenyl)-3-methyl-4-oxo-2-thieno[2,3-d]pyrimidinyl]thio]-2-(1-iminoethyl)-3-oxobutanenitrile. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>Br/C(/CC/C=C\CCCCCCCCCCCCCCC)=C/CCCC(O)=O</smiles> is 6-bromo-pentacosa-5E,9Z-dienoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>CC1=C(C=C(C=C1)NC(=O)C2CC(=O)N3C4=CC=CC=C4NC3=N2)C</smiles> is N-(3,4-dimethylphenyl)-4-oxo-3,10-dihydro-2H-pyrimido[1,2-a]benzimidazole-2-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O</smiles> is A monomethoxyflavone that is the 4'-O-methyl derivative of kaempferol. It has the role of metabolite. It has the role of antihypertensive agent. Its functional parent is kaempferol. It is a conjugate acid of kaempferide(1-). It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as trihydroxyflavone.
The molecule <smiles>CC([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O</smiles> is an aminoglycoside antibiotic produced by Micromonospora rhodorangea. It blocks polypeptide synthesis by inhibiting the elongation step in both prokaryotic and eukaryotic cells. It has a role as an antiinfective agent, an antiparasitic agent, an antiprotozoal drug and a coccidiostat.
The molecule <smiles>Oc1ccccc1C(=O)NNC(=O)c1ccc(cc1)-c1ccccc1</smiles> is N'-(2-hydroxybenzoyl)biphenyl-4-carbohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC)C=C3OC(=O)C=CC3=C2)CO</smiles> is Magnolioside.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>CC[C@H](C)[C@H](C/C=C\\C[C@H]([C@@H](CC)C(=O)[O-])O)OC</smiles> is the conjugate base of methoxymycolic acid type-3 (IX). A class of mycolic acids characterized by the presence of a proximal cis C=C double bond and a distal (CH-CH3)-(CHO-CH3) fragment of (S,S) stereochemistry in the meromycolic chain.
The molecule <smiles>NC(=O)NNC(=O)c1ccccc1O</smiles> is 2-(2-hydroxybenzoyl)hydrazinecarboxamide. Its functional parent is semicarbazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>CC(=O)NNC(=O)c1ccccc1N</smiles> is N'-acetyl-2-aminobenzohydrazide. Its functional parent is benzohydrazide. It is also related to or classified as carbohydrazide .
The molecule <smiles>O=c1[nH]c2nc[nH]c2c(=O)[nH]1</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-7 is protonated. It is also related to or classified as xanthine .
The molecule <smiles>CCCCCC[C@H](C)[C@@H]1[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C)C</smiles> is an emericellamide derived from N-[(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. Its functional parent is beta-D-Glcp-(1->2)-beta-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>C1(=C(C=CC(=C1O)O)C=2OC3=C(C(C2O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@@H]5O[C@H]([C@@H]([C@H]([C@H]5O)O)O)C)=O)C(=CC(=C3)O)O)C=6C=7OC(C8=CC(=C(C=C8)O)O)=C(C(C7C(=CC6O)O)=O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO[C@@H]%10O[C@H]([C@@H]([C@H]([C@H]%10O)O)O)C</smiles> is 8-[6-(3-{[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy}-5,7-dihydroxy-4-oxo-4H-1-benzopyran-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC(C1C2(C(C3C(CC2)C4(C(=CC3)CC(OC5OC(C(O)C(O)C5O)CO)CC4=O)C)CC1)C)(C6OC(=O)C(=C(C6)C)CO)C</smiles> is (3b,20R,22R)-3,20,27-Trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as withanolide.
The molecule <smiles>CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4F)CC(=O)NCC5=CC6=C(C=C5)OCO6</smiles> is N-[(2S,4aS,12aR)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O</smiles> is a branched amino hexasaccharide, which is a constituent of human breast milk. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@]5(O[C@]([C@@H]([C@@H](CO)O)O)([H])[C@H](NC(CO)=O)[C@@H](O)C5)C(=O)O)O)O)O)NC(C)=O)O[C@@H]6[C@@H]([C@@H](O[C@@H]([C@H]6O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](O[C@@H]%10CO)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@@H]%11CO)O)NC(C)=O)O)NC(C)=O)O)O)O)O[C@@H]%12[C@H]([C@H]([C@@H]([C@H](O%12)CO)O)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O[C@H]%14[C@@H]([C@H]([C@H]([C@H](O%14)CO)O[C@H]%15[C@@H]([C@H]([C@H]([C@H](O%15)CO)O)O)O)O)O)O)NC(C)=O</smiles> is an amino oligosaccharide that is a branched pentadecasaccharide derivative comprising N-glycoloylneuraminic acid, D-galactose, N-acetyl-D-glucosamine and D-mannoseD residues linked as shown. It constitutes the N-glycan moiety in bovine thyroglobulin. It is also related to or classified as glucosamine oligosaccharide, N-glycan derivative, amino oligosaccharide.
The molecule <smiles>C1=CC=NC(=C1)C(=O)NN=CC2=CC=C(C=C2)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid [4-[[[oxo(2-pyridinyl)methyl]hydrazinylidene]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@@]1([NH2+]CCC2=C1C=C(OC)C(=C2)OC)(C[C@]3([C@]([C@@H](OC=C3C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)(C=C)[H])[H])[H]</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[NH2+]1C(C2=C(CC1)C=C(C(=C2)OC)O)CC3=CC=C(C=C3)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H](CS)C(=O)N1C[C@H](C[C@H]1C(=O)O)SC2=CC=CC=C2.C(C[C@@H](C(=O)O)N)CN=C(N)N</smiles> is an organoammonium salt obtained by combining zofenoprilat with one molar equivalent of L-arginine. It has a role as an anticonvulsant, an apoptosis inhibitor, a cardioprotective agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a vasodilator agent. It contains a L-argininium(1+) and a zofenoprilat(1-).
The molecule <smiles>O(C1[C@H](OC(=O)/C=C/C2=CC(O)=C(O)C=C2)CC(O)(C[C@H]1OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)=O)C(=O)/C=C/C4=CC(O)=C(O)C=C4</smiles> is (3R,5R)-3,4,5-tris{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1-hydroxycyclohexane-1-carboxylic acid.  It is also related to or classified as alkyl caffeate ester . It is also related to or classified as quinic acid.
The molecule <smiles>CC1=CC(=NO1)NC(=O)CCCC(=O)N(CC(=O)NC2CCCCC2)C3=CC=CC=C3</smiles> is N'-[2-(cyclohexylamino)-2-oxoethyl]-N-(5-methyl-3-isoxazolyl)-N'-phenylpentanediamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[NH3+][C@H](CCOc1ccc(cc1)C(=N\[O-])\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O</smiles> is A dicarboxylic acid dianion that is the major structure of isonocardicin A at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[C@H]1(O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]1O)O)O)O[C@H](\C=C\C2=C(C(CC2)=O)CCCCCCC([O-])=O)CCCCC</smiles> is major species at pH 7.3. It is also related to or classified as beta-D-glucoside . It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4CC4</smiles> is 1-[(4S,7R,8S)-5-(2-cyclopropyl-1-oxoethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of dabrafenib and methanesulfonic acid. Used for treatment of metastatic melanoma. It has a role as an antineoplastic agent and a B-Raf inhibitor. It contains a dabrafenib.
The molecule <smiles>C1(OCC2C1COC2C3=CC(=C(C(OC)=C3)OC4OC(C(O)C(O)C4O)CO)OC)C=5C=CC(=C(C5)OC6OC(C(O)C(O)C6O)CO)OC</smiles> is 5-{4-[4-(hexopyranosyloxy)-3,5-dimethoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C1=COC(=C1)C(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Br</smiles> is 4-bromo-N-[[[2-furanyl(oxo)methyl]hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>O.Cl.CCN(CC)CC1=CC2=C(C=C1)C=C(COC(=O)NC1=CC=C(C=C1)C(=O)NO)C=C2</smiles> is the monohydrate form of givinostat hydrochloride. It is a histone deacetylase inhibitor indicated for the treatment of Duchenne muscular dystrophy in patients 6 years of age and older. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It is also related to or classified as hydrate.
The molecule <smiles>OC(CCCCCCCCCCCCCC(O)=O)CCC</smiles> is 15-hydroxy stearic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1CC[C@H]2[C@H](C2(C)C)C3=C(CC[C@@H]13)C</smiles> is a tricyclic sesquiterpene that is 1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene carrying four methyl substituents at positions 1, 1, 4 and 7. It has a role as a plant metabolite. It is a carbotricyclic compound, a sesquiterpene and a polycyclic olefin. It is an enantiomer of a (-)-alpha-gurjunene.
The molecule <smiles>C1(C(C(O)C(O)C(O1)OC2C(C(C(OC2OC=3C(C4=C(C=C(C=C4OC3C5=CC=C(C=C5)O)OC6C(C(C(C(O6)C)O)O)O)O)=O)CO)O)O)O)C</smiles> is 7-[(6-deoxyhexopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CN=C5</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13400. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[3HH]</smiles> is the radioactive isotope of hydrogen with relative atomic mass 3.016049 and half-life of 12.33 years (from Greek taurhoiotatauomicronsigma, third). It contains a triton.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-D-mannopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>[C@@H]1(OC[C@]2([C@]1([H])CO[C@@H]2C3=CC(=C(OC4C(C(C(C(O4)CO)O)O)O)C=C3)OC)[H])C5=CC=C(OC6OC(C(C(C6O)O)O)CO)C(OC)=C5</smiles> is 4-{(1S,3aR,4S,6aR)-4-[4-(hexopyranosyloxy)-3-methoxyphenyl]tetrahydro-1H,3H-furo[3,4-c]furan-1-yl}-2-methoxyphenyl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9R)-5-methoxy-14-[(2-methoxy-1-oxoethyl)amino]-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>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Luteolin 7-(6''-malonylneohesperidoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](/C=C/C[C@H]1CO[C@H]([C@@H]([C@@H]1O)O)C/C(=C/C(=O)OCCCCCCCC(=O)[O-])/C)[C@H](C)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of marinolic acid C. The major species at pH 7.3. It is a monocarboxylic acid anion and a member of marilonates. It is a conjugate base of a marinolic acid C.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O[C@@H]([C@@H]1O)CO)O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of beta-D-galactopyranose, alpha-D-galactopyranose and D-galactopyranose joined in sequence by (1->3) and (1->4) glycosidic linkages. It is also related to or classified as galactotriose.
The molecule <smiles>O(C[C@]1(O[C@@H]([C@H]([C@@H]1O)O)CO)O)P(O)(=O)O</smiles> is A D-fructofuranose 1-phosphate in which the anomeric centre has beta-configuration. It is a conjugate acid of beta-D-fructofuranose 1-phosphate(2-). It is also related to or classified as D-fructofuranose 1-phosphate .
The molecule <smiles>CC(C)(C)OC(=O)CNC(=O)C1=C(N=CN1)C(=O)NC(C2=CC=CC=C2)C3=CC=CC=C3</smiles> is 2-[[[4-[[(diphenylmethyl)amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]acetic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as diarylmethane.
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 18 carbons and 0 double bonds and is 2-hydroxylated. It is a N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine and a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[C@@H]1([C@@H]([C@@](CO1)(O)CO)O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC=4C(C5=C(C=C(C=C5OC4C6=CC(=C(C=C6)O)O)O)O)=O)[C@H](O)[C@@H](O)[C@@H]3O)O[C@H]([C@H](O)[C@H]2O)C</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-{6-deoxy-2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]-alpha-L-mannopyranosyl}-beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3</smiles> is 2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC1=C(C=CC(=C1)C=C2C(=O)N3C(C(=C(N=C3S2)C)C(=O)OCC)C=CC4=CC=CC=C4)OC(=O)C</smiles> is 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O(CC)C(=O)C=1OC=CC1</smiles> is Ethyl furoate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C(CC(=O)[O-])C(=O)C(=O)N</smiles> is a 4-oxo monocarboxylic acid anion. It derives from a glutaramate. It is a conjugate base of a 4-oxoglutaramic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C</smiles> is Keioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCOC(=O)C1=C(SC=C1C2=CC=C(O2)C)NC(=S)NC(=O)C3=CC=C(C=C3)F</smiles> is 2-[[[[(4-fluorophenyl)-oxomethyl]amino]-sulfanylidenemethyl]amino]-4-(5-methyl-2-furanyl)-3-thiophenecarboxylic acid ethyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCC(O)CCCCCCCCCCCC</smiles> is A secondary fatty alcohol that is hexacosane substituted by a hydroxy group at position 13. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as hexacosanol.
The molecule <smiles>COC1=CC=CC(=C1OC)CCCCCCCCCC2CC(=C)C(=O)O2</smiles> is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dimethoxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a dimethoxybenzene.
The molecule <smiles>C1=CC(=CC=C1C2=C(C(=O)C=3C(=CC(=CC3O2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O</smiles> is 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 2-O-hexopyranosylhexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxybenzamide. 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@]2([C@H]([C@H]1O)[C@H](C(=C)CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)O)OC(=O)/C=C/C4=CC=CC=C4</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a cinnamate ester and a lathyrane diterpenoid.