mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN1C[C@H]2[C@H](CC[C@@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-37507. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])O[C@@H]2[C@@H]([C@H]([C@H](CO2)[NH3+])O)O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])[O-])OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is the lipid oxoanion formed from lipid IIA by deprotonation of the phosphate hydroxy groups and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a lipid IIA. It is a conjugate acid of a lipid IIA(3-).
The molecule <smiles>[O-]C(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\CC)O)=O</smiles> is A hydroxydocosahexaenoate that is the conjugate base of (17S)-HDHA, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxydocosahexaenoate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(/C)\\C=C\\C1=C(CCCC1(C)C)C</smiles> is a retinyl palmitate obtained by formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 9-cis-retinol. It derives from a 9-cis-retinol.
The molecule <smiles>[15N]</smiles> is the stable isotope of nitrogen with relative atomic mass 15.000109. The least abundant (0.368 atom percent) isotope of naturally occurring nitrogen. It is also related to or classified as nitrogen atom .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C=C2C(=O)N(C(=S)S2)CC(=O)NC3=CN=CC=C3</smiles> is 2-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-3-thiazolidinyl]-N-(3-pyridinyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C1(C2=CC=C(F)C=C2)CCNCC1COC3=CC=4OCOC4C=C3[N+](=O)[O-]</smiles> is A C-nitro compound that is paroxetine substituted by a nitro group at position 6. Its functional parent is paroxetine.     It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, aromatic ether, C-nitro compound, benzodioxoles.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O</smiles> is a fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. It derives from a tetradecanoic acid. It is a conjugate acid of a tetradecanoyl-AMP(1-).
The molecule <smiles>C(C/C=C\C=C\[C@H](CCCCC)O)CCCCCCCC(=O)[O-]</smiles> is A hydroxyeicosadienoate that is the conjugate base of 15(S)-HEDE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as hydroxy polyunsaturated fatty acid anion .
The molecule <smiles>C([C@@H](C(=O)NCC(=O)O)N)SN=O</smiles> is a dipeptide resulting from the formal condensation of the carboxylic acid group of S-nitroso-L-cysteine with the amino group of glycine. It is a dipeptide, a nitroso compound and a nitrosothio compound.
The molecule <smiles>CC1=[NH+][C@@H]([C@@H](O)CN1)C([O-])=O</smiles> is an iminium betaine resulting from a transfer of a proton from the carboxy group to the imino group of 5-hydroxyectoine.  It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as iminium betaine.
The molecule <smiles>CC\C=C/CCCCCCCCCC(O)=O</smiles> is the cis-isomer of tetradec-11-enoic acid. It is also related to or classified as 11-tetradecenoic acid .
The molecule <smiles>[H]C(C)=CCCC([H])=CCCC([H])=CC(O)=O</smiles> is dodeca-2,6,10-trienoic acid. It is also related to or classified as dodecatrienoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC=C(C=C1)COC(=O)CC2=CN3C=CSC3=N2</smiles> is 2-(6-imidazo[2,1-b]thiazolyl)acetic acid (phenylmethyl) ester. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC1=C(C=CO1)C(=O)NC2=CC=CC=C2</smiles> is an anilide having 2-methyl-2-furoyl as the N-acyl group. A seed-treatment fungicide used to control bunts and smuts in cereals. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is an anilide, a member of furans and a furanilide fungicide.
The molecule <smiles>C(\CC)=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is A hydroxyeicosapentaenoate that is the conjugate base of 12(S)-HEPE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as HEPE(1-).
The molecule <smiles>C1[C@@H]([C@H](OC1OP(=O)([O-])[O-])CO)O</smiles> is dianion of 2-deoxy-D-ribofuranose 1-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-deoxy-D-ribofuranose 1-phosphate.
The molecule <smiles>C1=CSC(=C1)CCNC(=O)C2=CC(=C(C=C2)Cl)Cl</smiles> is 3,4-dichloro-N-(2-thiophen-2-ylethyl)benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP([O-])(=O)O[C@@H]3[C@@H](COP([O-])(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c1nc(N)[nH]c2=O</smiles> is dianion of cyclic di-3',5'-guanylic acid. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C(=C3O2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is luteolin substituted by beta-D-glucopyranosyl moieties at positions 6 and 8 respectively. It is a C-glycosyl compound and a tetrahydroxyflavone. It derives from a luteolin.
The molecule <smiles>CC1(C2=C(C=CC(=C2)C(=O)O)[N+](=C1/C=C/C=C/C=C/C=C\\3/C(C4=C(N3CCCCS(=O)(=O)[O-])C=CC(=C4)S(=O)(=O)[O-])(C)C)CCCCS(=O)(=O)[O-])C</smiles> is an anionic unsymmetrical C7 cyanine dye having differentially substituted indoleinine units at either end. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a cyanine dye.
The molecule <smiles>CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)[C@H](CSC1=CC=CS1)C(=O)NO</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S,3R)-5-methyl-3-{[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl}-2-[(thiophen-2-ylsulfanyl)methyl]hexanoic acid with the amino group of hydroxylamine. It a broad-spectrum matrix metalloprotease inhibitor. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of matrix metalloproteinase inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as hydroxamic acid, thiophenes, triamide, L-phenylalanine derivative.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])OP(=O)(O)[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is an inositol phosphate oxoanion obtained by deprotonation of all but one of the phosphate and diphosphate OH groups of 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 3,5-bis(diphospho)-1D-myo-inositol 1,2,4,6-tetrakisphosphate.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10S)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccccc1Oc1cccc(O)c1O</smiles> is diphenyl ether in which the hydrogens at the 2, 3, and 2' positions are substituted by hydroxy groups. It has the role of mouse metabolite. It is a conjugate acid of 2,2',3-trihydroxydiphenyl ether(2-). It is also related to or classified as catechols .  It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>[14N]</smiles> is the stable isotope of nitrogen with relative atomic mass 14.003074. The most abundant (99.63 atom percent) isotope of naturally occurring nitrogen. It is also related to or classified as nitrogen atom .
The molecule <smiles>[2H]C([2H])([2H])C(CCC[C@@H](CC#CC(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]\\2[C@@]1(CCC/C2=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)C)(C([2H])([2H])[2H])O</smiles> is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a hydroxycalciol, a deuterated compound, an organofluorine compound and a tetrol.
The molecule <smiles>Cl.NC(CC1C(=O)NC2=CC=CC=C12)C(O)=O</smiles> is A hydrochloride obtained by reaction of 2-amino-3-(2-oxo-2,3-dihydro-1H-indol-3-yl)propanoic acid with one equivalent of hydrochloric acid. It is also related to or classified as hydrochloride.
The molecule <smiles>C(#CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of both the carboxy groups of acetylenedicarboxylic acid. It is a C4-dicarboxylate and a dicarboxylic acid dianion. It is a conjugate base of an acetylenedicarboxylate(1-).
The molecule <smiles>[H][C@@]12C[C@H](\C(=C\O)C(=O)OC)\C(CN1CCC1=C2NC2=CC=CC=C12)=C\C</smiles> is an indole alkaloid with formula C21H24N2O3. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as organic heterotetracyclic compound, indole alkaloid.
The molecule <smiles>[H]C(=O)c1[nH]c(Cc2[nH]c3\C([C-](C(=O)OC)C(=O)c3c2C)=C2/N=C(/C=C3NC(=O)C(C=C)=C\3C)[C@@H](C)[C@@H]2CCC([O-])=O)c(CC)c1C</smiles> is dianion of red chlorophyll catabolite. It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>C#CCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-butynoic acid; major species at pH 7.3. It is a conjugate base of a 3-butynoic acid.
The molecule <smiles>C[C@](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)(C(=O)[O-])O</smiles> is pentaanion of (3S)-citramalyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has a role as a human metabolite. It is a conjugate base of a (3S)-citramalyl-CoA.
The molecule <smiles>S(=O)(=O)(O)N[C@@H](CS)C(=O)NCC(=O)O</smiles> is Sulfocysteinyl-glycine.  It is also related to or classified as dipeptide . It is also related to or classified as cysteine derivative.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/CCCCCCC(=O)O)OO</smiles> is (8E,12Z)-10-hydroperoxy-8,12-octadecadienoic acid with S-configuration at C-10. It is a conjugate acid of an (8E,10S,12Z)-10-hydroperoxyoctadeca-8,12-dienoate. It is an enantiomer of an (8E,10R,12Z)-10-hydroperoxy-8,12-octadecadienoic acid.
The molecule <smiles>C[C@@H]1CC[C@@H](C[C@@H]1O)C(C)=C</smiles> is A dihydrocarveol with a (1R,2S,4S)-configuration. It is also related to or classified as dihydrocarveol .
The molecule <smiles>CC1(C)C[C@@H]1C(=O)N\C(C(O)=O)=C/CCCCSC[C@H](N)C([O-])=O</smiles> is the anion resulting from the removal of a proton from a carboxylic acid group of cilastatin. It is also related to or classified as dicarboxylic acid monoanion.
The molecule <smiles>O=C1[C@@]2([C@](OCC1)(C=CC=3[C@@H]2[C@@H](O)C[C@@H](C3)C)C)C</smiles> is LL-N313ζ. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[6He]</smiles> is the radioactive isotope of helium with relative atomic mass 6.01889 and half-life of 806.7 ms. It is also related to or classified as helium atom .
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> is A glycosyl alditol derivative that is N-acetyl-D-galactosaminitol in which the hydroxy group at position 3 has been glycosylated by an alpha-D-galactopyranosyl group. Its functional parent is alpha-D-galactose. Its functional parent is N-acetyl-D-galactosaminitol. It is also related to or classified as acetamides, glycosyl alditol derivative.
The molecule <smiles>COC1=CC2=C(C=C1)NC=C2CC(=O)O</smiles> is a member of the class of indole-3-acetic acids in which the hydrogen at position 5 of indole-3-acetic acid has been replaced by a methoxy group. It has a role as a Brassica napus metabolite, a human urinary metabolite, an antibacterial agent, a marine xenobiotic metabolite, a carcinogenic agent and a rat metabolite. It is a member of indole-3-acetic acids and an aromatic ether.
The molecule <smiles>CC1(SC[C@H](N1)C(=O)O)C(=O)O</smiles> is (4R)-2-methyl-1,3-thiazolidine-2,4-dicarboxylic acid. It is also related to or classified as L-alpha-amino acid . It is also related to or classified as thiazolidines, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as stearoyl and linoleoyl respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a diacylglycerol 36:2. It derives from an octadecanoic acid and a linoleic acid.
The molecule <smiles>CC1=C(SC2=C1C(=NC=N2)SCC3=CC=C(O3)C(=O)OC)C</smiles> is 5-[[(5,6-dimethyl-4-thieno[2,3-d]pyrimidinyl)thio]methyl]-2-furancarboxylic acid methyl ester. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
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(=O)C[C@@](C(=O)[O-])(O)CC(=O)[O-])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is hexaanion of (3S)-citryl-CoA arising from deprotonation of phosphate, diphosphate and carboxy functions. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC(=C4C=C(C=CC4=O)C)NN3</smiles> is N-[3-(ethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-5-(3-methyl-6-oxo-1-cyclohexa-2,4-dienylidene)-1,2-dihydropyrazole-3-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=O)NC1CCCCC1</smiles> is A member of the class of  formamides that is cyclohexane substituted by a formamido group. It has the role of mouse metabolite. Its functional parent is formamide. It is also related to or classified as formamides, alicyclic compound.
The molecule <smiles>CC1CCC(=O)CC1</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 4. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC1=CC2=C(C(=C1)O)C(=O)C3=C(C=C(C(=C3C2=O)C4=C5C(=C(C=C4C)O)C(=O)C6=C(C5=O)C=C(C=C6O)O)O)O</smiles> is a member of the class of bianthracenes resulting from the oxidative dimerisation of emodin between position 4 of one molecule and position 5 of the other. It derives from an emodin.
The molecule <smiles>C(CCCCCCCCCCCCCO)CCCCCCCCCCCCC(=O)O</smiles> is a omega-hydroxy fatty acid that is heptacosanoic acid substituted by a hydroxy group at position 27. It derives from a heptacosanoic acid.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, oligosaccharide derivative.
The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)C)OC(C[C@@H](CC(=O)O)C(=O)O)=O)OC(=O)C[C@@H](CC(O)=O)C(=O)O)C</smiles> is A diester that results from the condensation of the 1-carboxy groups of two molecules of propane-1,2,3-tricarboxylic acid with hydroxy groups at positions 14 and 15 of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It has the role of metabolite. It has the role of carcinogenic agent. Its functional parent is (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. It is a conjugate acid of fumonisin B1(3-).  It is also related to or classified as fumonisin .  It is also related to or classified as diester . It is also related to or classified as triol, primary amino compound.
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C(=C2O)C=O)O)O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone with hydroxy substituents at positions 2',4', and 6' and a formyl substituent at position 3'. It has a role as a metabolite. It is a member of dihydrochalcones, a polyphenol and a member of benzaldehydes. It derives from a dihydrochalcone.
The molecule <smiles>CC1CCCCC1=O</smiles> is A member of the class of cyclohexanones that is cyclohexanone substituted by a methyl group at position 2. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O</smiles> is an amidobenzoic acid that is benzoic acid substituted by an acetoamido group at position 5 and a nitro group at position 2 respectively. It is an amidobenzoic acid and a C-nitro compound.
The molecule <smiles>CC1=N[C@@H]([C@@H](O)CN1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5-hydroxyectoine. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(C=1C(O)=C2C(CC(C)OC2=O)=CC1)([O-])=O</smiles> is major species at pH 7.3.  It is also related to or classified as aromatic carboxylate . It is also related to or classified as 2-benzopyran.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 38:6 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It derives from an oleic acid and an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>COC1=CC=CC=C1CN2[C@@H]3CNC[C@H]2C3C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-6-[(2-methoxyphenyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2C1)C)C(=O)O)CO</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Akebia quinata and Stauntonia hexaphylla. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSS(O)(=O)=O)C(=O)NCC(O)=O)C(O)=O</smiles> is S-sulfoglutathione. Its functional parent is glutathione.   It is also related to or classified as oligopeptide . It is also related to or classified as L-glutamine derivative, glycine derivative, organic thiosulfate, L-cysteine derivative.
The molecule <smiles>C1=CC=C(C=C1)C(CC(=O)O)N</smiles> is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.
The molecule <smiles>COC1=C(C=C(C=C1)Cl)NC(=O)CN(C2CCCCC2)C(=O)C3=CC=CO3</smiles> is N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-cyclohexyl-2-furancarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(N)=NC=N6)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major species at pH 7.3.  It is also related to or classified as oligonucleotide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(=O)c1ccccc1-c1ccccc1C(O)=O</smiles> is diphenic acid. It is a conjugate acid of diphenate(1-). It is also related to or classified as dicarboxylic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)NC2=NC(=NC=C2[N+](=O)[O-])NC3=CC=C(C=C3)NC(=O)C</smiles> is N-[4-[[2-(4-acetamidoanilino)-5-nitro-4-pyrimidinyl]amino]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>[O-]C(=O)C1CC(=O)C[NH2+]1</smiles> is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCC[C@H](CCCCCCCC1=C(C(=CC(=C1)O)O)C(=O)O[C@H](CCC)CCCCCCCC2=CC(=CC(=C2)O)O)OC(=O)C</smiles> is a benzoate ester obtained by the formal condensation of the hydroxy group of 5-(8-hydroxyundecyl)benzene-1,3-diol with 4,6-dihydroxy benzoic acid which is also substituted by a 8-(acetoxy)undecyl group at position 2. It is isolated from Cytonaema sp. and has anti-HIV-1 activity. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is a member of resorcinols and a benzoate ester.
The molecule <smiles>CC/C=C/CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N</smiles> is a polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is a polypeptide and a peptide hormone.
The molecule <smiles>OC1=C(C(=CN=C1C)CO)C2SCC(N2)C(=O)O</smiles> is 2-[3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-4-thiazolidinecarboxylic acid. It is also related to or classified as hydroxypyridine, methylpyridines, thiazolidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as nonadecanoyl. It is a lysophosphatidylcholine 19:0 and a 1-O-acyl-sn-glycero-3-phosphocholine. It derives from a nonadecanoic acid.