mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H]([C@@H](\C=C\C=C\C=C/C=C/C(C/C=C\CC)=O)O)O</smiles> is A polyunsaturated fatty acid that is the conjugate base of 17-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3S,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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CCC/C=C\\CCCCCCCC(=O)O</smiles> is a beta-D-glucoside resulting from the formal condensation of beta-D-glucoyranose with the alcoholic hydroxy group of 18-hydroxyocctadec-9-enoic acid. It derives from a 18-hydroxyoleic acid. It is a conjugate acid of a (9Z)-18-hydroxyoctadec-9-enoate 18-O-beta-D-glucoside.
The molecule <smiles>C(C(COP(=O)([O-])[O-])O)([O-])=O</smiles> is trianion of 3-phosphoglyceric acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as 3-phosphoglycerate, phosphoglycerate.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)C=C</smiles> is an O-acyl-L-carnitine having acryloyl as the acyl group. It has a role as a metabolite. It derives from an acrylic acid.
The molecule <smiles>CCCCN(C)C</smiles> is A tertiary amine consisting of n-butane having a dimethylamino substituent at the 1-position. It is also related to or classified as tertiary amine .
The molecule <smiles>CC(=O)N[C@@H](CS)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-cysteine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an antidote to paracetamol poisoning, an antiinfective agent, an antioxidant, an antiviral drug, a mucolytic, a vulnerary and a human metabolite. It is a conjugate base of a N-acetyl-L-cysteine.
The molecule <smiles>CCOC(=O)[C@@H](N)CC1=CC=CC=C1</smiles> is an L-phenylalanine derivative that is the ethyl ester of L-phenylalanine. It is also related to or classified as ethyl ester . It is also related to or classified as L-phenylalanine derivative.
The molecule <smiles>O(CCCCC)S([O-])(=O)=O</smiles> is pentyl sulfate(1-). It is also related to or classified as primary linear alkyl sulfate ester(1-) .
The molecule <smiles>C1=CC(=C[C@H]([C@@H]1O)O)C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a dihydroceramide and a N-(very-long-chain fatty acyl)-sphingoid base. It derives from a tetracosanoic acid.
The molecule <smiles>O1C2C(C3(C(C4C(CC3)C5(C(=CC4)CC(O)CC5)C)C2)C)C(C16OC(CC6)(CO)CO)C</smiles> is Taccagenin. It is also related to or classified as steroid . It is also related to or classified as oxaspiro compound.
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)O)NC(=O)C)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)C)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is an amino oligosaccharide that is a tetradecasaccharide derivative in which two alpha-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl branched pentasaccharide units are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-D-glucosamine branched tetrasaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC[C@H]1OC(OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is A ribose monophosphate that is D-ribose substituted at position 1 by a phosphate group. It has the role of metabolite. Its functional parent is D-ribose. It is also related to or classified as ribose monophosphate.
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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3R,9R,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]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C=CC=C2C(=O)C3=C1C4=C5[C@@H](O[C@@H]([C@@H]4OC(=O)C)C)CC6=C(C5=C3O)C=C(C)C=C6O</smiles> is Streptoanthraquinone A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C=1(C(C2=C(C=C(C=C2OC1)[O-])O)=O)C3=C(C=C(O)C=C3)O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCCCCC(=O)/C=C/C=C/CCCCCCCC(=O)O</smiles> is an oxooctadecadienoic acid that consists of 9E,11E-octadecadienoic acid with the oxo substituent located at position 13. It has a role as a metabolite. It is an oxo fatty acid and a 13-oxo-9,11-octadecadienoic acid.
The molecule <smiles>CC(=O)NCCC[C@@H](CC(=O)O)N</smiles> is a 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has a role as a bacterial metabolite. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid zwitterion.
The molecule <smiles>CCCC/C=C\\CCCCCCCCCC(=O)O</smiles> is a C16, monounsaturated fatty acid with a double bond at position 11; a key intermediate in silkworm pheromone biosynthesis.
The molecule <smiles>C(\CCCC([O-])=O)=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CC)O</smiles> is an 18-HEPE(1-) that is the conjugate base of 18(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is also related to or classified as 18-HEPE(1-) .
The molecule <smiles>O=C(O)C[C@@H]1O[C@@H]2C=C([C@H]1[C@]3(CC[C@@H]4[C@@]([C@@H]23)(CC[C@@H](C4(C)C)O)C)C)C</smiles> is Tiancilactone H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2OC)[C@H]3CC4=C(C=C(C=C4)O)OC3)C</smiles> is a methoxyisoflavan that is the 2'-O-methyl derivative of (-)-phaseollinisoflavan. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a (-)-phaseollinisoflavan.
The molecule <smiles>C12=C(C(C(C3=CC=C(O)C=C3)=CO1)=O)C(=CC(=C2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[O-]</smiles> is A flavonoid oxoanion obtained by deprotonation of the 5-hydroxy group of genistein 7-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[C@@]12([C@](C1(C)C)(CC[C@]3(C2=C(CCC3)C)C)[H])[H]</smiles> is A sesquiterpene that is 1a,2,3,3a,4,5,6,7b-octahydro-1H-cyclopropa[a]naphthalene carrying foru methyl substituents at positions 1, 1, 3a and 7. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, carbotricyclic compound.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sialotriaosylceramide consisting of beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glc attached to the primary hydroxy function of ceramide(d18:1/24:1(15Z)). It has a role as a mouse metabolite. It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>C(CCC)C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(NCCCC([O-])=O)=O)OO</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]-gamma-aminobutanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxidized N-(fatty acyl)-gamma-aminobutyrate(1-) . It is also related to or classified as N-acyl-gamma-aminobutyrate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O</smiles> is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It derives from a triamcinolone. It derives from a hydride of a pregnane.
The molecule <smiles>C(\CCC([O-])=O)=C\C[C@@H](C(/C=C/C=C/C=C\C=C\[C@H](C/C=C\CC)O)=O)O</smiles> is A polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
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)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,10S)-12-[(2R)-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]urea. 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](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#20 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid, a 4-O-(1H-indol-3-ylcarbonyl)ascaroside and a monocarboxylic acid. It derives from a bhas#20, an icas#20 and a (3R,11R)-3,11-dihydroxylauric acid.
The molecule <smiles>O(C=1C=C(C(C(C)C)(CCCN(CCC2=CC(OC)=C(OC)C=C2)C)C#N)C=CC1O)C</smiles> is O-Desmethylverapamil (D-703). It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C\\C/C=C\\CCCCCCCC(=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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is a conjugate acid of a (9Z,12Z)-tetradecadienoyl-CoA.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)COS(=O)(=O)O)O)CO)O)O</smiles> is a linear amino trisaccharide comprising N-acetyl-alpha-neuraminic acid, beta-D-galactose and N-acetyl-6-O-sulfo-D-glucosamine residues linked sequentially (2->3) and (1->3). It has a role as an epitope. It is an amino trisaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>O(C1=CC=C(CCO)C=C1)C[C@H](O)C(O)(C)C</smiles> is 4-(2',3'-dihydroxy-3'-methylbutanoxy)phenethanol. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.
The molecule <smiles>Cl.CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C</smiles> is A racemate composed of equimolar amounts of dextrobupivacaine hydrochloride and levobupivacaine hydrochloride. The monohydrate form is commonly used as a local anaesthetic. It has the role of local anaesthetic. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of adrenergic antagonist. It has the role of amphiphile. It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor. It is also related to or classified as racemate.
The molecule <smiles>N(=N[O-])O</smiles> is a nitrogen oxoanion. It is a conjugate base of a hyponitrous acid. It is a conjugate acid of a hyponitrite(2-).
The molecule <smiles>Cc1c(N)c(=O)n(-c2ccccc2)n1C</smiles> is A pyrazolone, a member of the class of  pyrazoles that is antipyrine substituted at C-4 by an amino group.  It is a metabolite of aminopyrine and of metamizole. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It has the role of antirheumatic drug. It has the role of drug metabolite. It has the role of peripheral nervous system drug. It has the role of marine xenobiotic metabolite. Its functional parent is antipyrine. It is also related to or classified as primary amino compound, pyrazolone.
The molecule <smiles>CNC(C)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative having methyl substituents at the N-and alpha-positions of the aminoethyl side-chain. It is also related to or classified as tryptamines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC\C=C/CCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCC)C(O)=O</smiles> is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain. It is also related to or classified as mycolic acid.
The molecule <smiles>[C@@H]12C([C@@](C)(CC1)[C@@H](C2)OC(=O)[H])(C)C</smiles> is A bornane monoterpenoid that is isoborneol in which the hydroxy hydrogen has been replaced by a formyl group. It has the role of plant metabolite. Its functional parent is borneol. It is also related to or classified as bornane monoterpenoid, bridged compound, formate ester.
The molecule <smiles>C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2CC3=CC=C(C=C3)CO)CC4=CC=C(C=C4)CO)CC5=CC=CC=C5)O)O</smiles> is a 1,3-diazepanone ring with two 4-(hydroxymethyl)benzyl groups as substituents at positions N-1 and N-4, two benzyl groups at C-4 and C-7, and two hydroxy groups at C-5 and C-6 respectively. It has a role as a metabolite and an anti-HIV agent. It is a diazepanone and a member of ureas.
The molecule <smiles>CCC(CC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. It derives from an icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of a 18-HETE(1-).
The molecule <smiles>CC(=O)CCO</smiles> is A beta-hydroxy ketone that is butan-2-one substituted by a hydroxy group at position 4. Its functional parent is butan-2-one. It is also related to or classified as methyl ketone, beta-hydroxy ketone.
The molecule <smiles>CNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-methyl-L-glutamine.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion arising from deprotonation of two of the the three diphosphate OH groups of guanosine 5'-diphosphate. It is a conjugate acid of GDP(3-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N1C(=C(C(=C1C)C(=O)NCCN(CC)CC)C)/C=C/2\C(NC3=C2C=C(C=C3)Cl)=O</smiles> is A member of the class of pyrrolecarboxamides obtained by formal condensation of the carboxy group of 5-[(Z)-(5-chloro-2-oxo-1,2-dihydroindol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carboxylic acid with the primary amino group of N(1),N(1)-diethylethane-1,2-diamine. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of EC 3.1.4.12 (sphingomyelin phosphodiesterase) inhibitor. Its functional parent is 3-methyleneoxindole. It is also related to or classified as organochlorine compound . It is also related to or classified as oxindoles, pyrrolecarboxamide, tertiary amino compound, olefinic compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O</smiles> is a pyrimidine N-oxide that is pyrimidine-2,4-diamine 3-oxide substituted by a piperidin-1-yl group at position 6. It has a role as a vasodilator agent and an antihypertensive agent. It is a pyrimidine N-oxide, a member of piperidines and an aminopyrimidine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]5O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5NC(C)=O)O[C@@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]6[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]6CO)O[C@@H]5CO)[C@H]4O)O[C@@H]3CO)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched 17-residue amino oligosaccharide comprising a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide backbone, to the mannosyl residue are connected alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl and alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl units via (1->2) and (1->6) linkages respectively. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-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]-3-(1-naphthalenyl)urea. 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]1OC(=O)C)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\\C)\\C)OC(=O)C</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid and an acetate ester.
The molecule <smiles>CC1=CC(=NC(=N1)NC2=CC=CC=C2)C</smiles> is a member of the class of aminopyrimidines that is N-phenylpyrimidin-2-amine carrying two additional methyl substituents at positions 4 and 6. A fungicide used to control grey mould on fruit, vegetables and ornamentals as well as leaf scab on pome fruit. Also commonly employed to control Botrytis cinerea throughout the winemaking process in grapes, must, fermenting must and wine. It has a role as an aryl hydrocarbon receptor agonist, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an aminopyrimidine, a secondary amino compound and an anilinopyrimidine fungicide.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](F)[C@@H](O)[C@H]1O</smiles> is 2-deoxy-2-fluoro-alpha-D-galactose. Its functional parent is alpha-D-galactose. It is also related to or classified as 2-deoxy-2-fluoro-D-galactopyranose .
The molecule <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[NH2+]CCc2c1[nH]c1ccccc21</smiles> is conjugate acid of 3alpha(S)-strictosidine arising from protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of 3alpha(S)-strictosidine. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+2]=O</smiles> is a molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(VI)-molybdopterin guanine dinucleotide(2-).
The molecule <smiles>CC(CCCCCCCC=C)C=O</smiles> is a monounsaturated fatty acid aldehyde that is undec-10-enal substituted at position 2 by a methyl group. It is a 2-methyl-branched fatty aldehyde and a monounsaturated fatty aldehyde.
The molecule <smiles>CC1=C(C=C2C=CC(=C(C2=N1)F)F)OC=3C=CC=C(C3C(C)(C)O)F</smiles> is A member of the class of quinolines that is quinoline substituted by a methyl group, 3-fluoro-2-(2-hydroxypropan-2-yl)phenoxy group, fluoro group and fluoro group at positions 2, 3, 7 and 8, respectively. It is a fungicide being developed by Nippon-Soda Co. Ltd (Japan) which has stable efficacy against a wide range of plant diseases, such as gray mold, scab and rice blast. It has the role of fungicide.    It is also related to or classified as organofluorine compound . It is also related to or classified as benzyl alcohols, quinolines, aromatic ether.
The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=CC4=C(C=C3)OCO4)CC5=CC=CC=C5</smiles> is N-(1,3-benzodioxol-5-yl)-2-[[6-methyl-4-oxo-3-(phenylmethyl)-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.