mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O.[Cl-].CCN1CC(CC[NH+]2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> is the monohydrate form of doxapram hydrochloride. A central and respiratory stimulant with a brief duration of action, it is used as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant. It is also related to or classified as hydrate.
The molecule <smiles>CCCCC\C=C/C=C/[C@H](O)C\C=C/C\C=C/CCCC(O)=O</smiles> is an 11-HETE in which the chiral centre at position 11 has R-configuration. It is a conjugate acid of 11(R)-HETE(1-). It is also related to or classified as 11-HETE .
The molecule <smiles>[Na+].[NH3+][C@H](CCC([O-])=O)C([O-])=O</smiles> is an optically active form of monosodium glutamate having D-configuration. It is also related to or classified as monosodium glutamate .
The molecule <smiles>CCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of dodecanoic acid. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as fatty acid phytyl ester . It is also related to or classified as dodecanoate ester .
The molecule <smiles>CCCCC\C=C/C=C/C(O)C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that is (5Z,8Z,12E,14Z)-icosa-5,8,12,14-tetraenoic acid substituted at position 11 by a hydroxy group. It has the role of mouse metabolite. Its functional parent is icosa-5,8,12,14-tetraenoic acid. It is a conjugate acid of 11-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>[Na+].[NH3+][C@@H](CCC([O-])=O)C([O-])=O</smiles> is an optically active form of monosodium glutamate having L-configuration. It has the role of flavouring agent. It is also related to or classified as monosodium glutamate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of all-cis-7,10,13-hexadecatrienoic acid. It has the role of Arabidopsis thaliana metabolite. Its functional parent is all-cis-7,10,13-hexadecatrienoic acid. It is also related to or classified as fatty acid phytyl ester .
The molecule <smiles>[C@@]12([C@](C(C=3C(=C4C(=CC=CC4=C(C3C1)C)O)O)=O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O)[H]</smiles> is anhydrotetracycline. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as tetracyclines.
The molecule <smiles>[H][C@@]1(CNc2[nH]c(N)nc(=O)c2N1)[C@H](O)[C@H](C)O</smiles> is A 5,6,7,8-tetrahydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 5,6,7,8-tetrahydrobiopterin .
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C</smiles> is A fatty acid phytyl ester resulting from the formal condensation of the hydroxy group of phytol with the carboxy group of tetradecanoic acid. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as fatty acid phytyl ester . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>NCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(O)=O</smiles> is A dipeptide formed from two L-lysine residues. It has the role of Mycoplasma genitalium metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]1(CSC(=N1)c1nc2ccc(O)cc2s1)C([O-])=O</smiles> is the conjugate base of Photinus luciferin; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H](O)[C@@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1S,2S)-configuration. It is also related to or classified as 7,8-dihydrobiopterin .
The molecule <smiles>[NH3+]CCC1=CC(I)=C(OC2=CC=C(O)C=C2)C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 3-iodothyronamine resulting from the protonation of the amino group; Major microspecies at pH 7.3. It is a conjugate acid of 3-iodothyronamine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@H](O)CC[C@]12C</smiles> is an androstanoid that is 5alpha-androstane having a hydroxy substituent at the 3alpha-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone. It has the role of pheromone. It has the role of anticonvulsant. It has the role of androgen. It has the role of mouse metabolite. It has the role of human metabolite. It has the role of human urinary metabolite. It has the role of human blood serum metabolite.  It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as C19-steroid, androstanoid.
The molecule <smiles>C\C(CC\C=C(/C)C=O)=C/C=O</smiles> is A monoterpenoid that is geranial bearing an oxo substituent at position 8.   It is also related to or classified as enal . It is also related to or classified as monoterpenoid, dialdehyde.
The molecule <smiles>C\C(CO)=C/CC\C(C)=C\C=O</smiles> is A monoterpenoid that is geranial bearing a hydroxy substituent at position 8.  It is also related to or classified as prenols . It is also related to or classified as enal . It is also related to or classified as monoterpenoid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)COC(=O)/C=C/C6=CC(O)=C(O)C=C6</smiles> is Madreselvin B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C\C(CC\C=C(/C)C=O)=C/CO</smiles> is A monoterpenoid that is geraniol bearing an oxo substituent at position 8.  It is also related to or classified as prenols . It is also related to or classified as enal . It is also related to or classified as monoterpenoid.
The molecule <smiles>OC(=O)C[C@@H](N)CC(C)C</smiles> is (S)-3-Amino-5-methylhexanoic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CCC3C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]</smiles> is androstane-3alpha,17beta-diol. It is also related to or classified as androstane-3,17-diol . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3alpha-hydroxy steroid .
The molecule <smiles>Cl[C@@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> is Napyradiomycin B7a. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(CCCCCCCCCCC)C(=O)C(N(C)C(OC)=O)C</smiles> is Alanine, N-methyl-N-methoxycarbonyl-, undecyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C(C#N)[C@@H](C(=O)O)N</smiles> is a cyanoamino acid that is the 3-cyano-derivative of L-alanine. It has a role as an Escherichia coli metabolite, a human metabolite and a mouse metabolite. It is a cyanoamino acid and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a 3-cyano-L-alaninate. It is a tautomer of a 3-cyano-L-alanine zwitterion.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C</smiles> is a carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3 with R-stereochemistry. It derives from a hydride of a (6'R)-beta,epsilon-carotene.
The molecule <smiles>O[C@@H](CS)[C@H](O)CS</smiles> is the meso-diastereomer of 1,4-dimercaptobutane-2,3-diol; a sulfur-containing sugar derived from the monosaccharide erythrose; and an epimer of dithiothreitol. It has the role of reducing agent. It is also related to or classified as 1,4-dimercaptobutane-2,3-diol .
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CCCC3)O[C@H]1CN(C)C(=O)C4=NC=CN=C4)[C@@H](C)CO</smiles> is N-[[(4S,5R)-8-(1-cyclopentenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-N-methyl-2-pyrazinecarboxamide. It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H](CCC(=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@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)C</smiles> is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.
The molecule <smiles>Cc1nc(NCCC[C@H](N)C(O)=O)nc(C)c1O</smiles> is A member of the class of hydroxypyrimidines obtained by cyclocondensation of L-arginine and methylglyoxal; a methyl glyoxal-derived advanced glycation end-product (AGE) in familial amyloidotic polyneuropathy and human cancers. It has the role of epitope. It is also related to or classified as hydroxypyrimidine, non-proteinogenic alpha-amino acid, L-arginine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is a 3-hydroxytetracosanoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3S)-hydroxytetracoscanoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3S)-3-hydroxytetracosanoyl-CoA.
The molecule <smiles>O(C(=O)CCCCCCCCCCCCCCC)CCCCO</smiles> is Palmitic acid, 4-hydroxybutyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl</smiles> is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>CC1=C(C(=O)C(=C(C1=O)O)OC)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a polyprenylbenzoquinone that is fumigatin which is substituted by an all-trans-hexaprenyl group at position 6. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a polyprenylbenzoquinone and a member of monohydroxy-1,4-benzoquinones.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
The molecule <smiles>CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccc(C)cc1OCCOc1cc(ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O)C1=c2cc3CCC[N+]4=c3c(CCC4)c2Oc2c3CCCN4CCCc(cc12)c34</smiles> is A cationic fluorescent dye derived from a xanthene-based heteroheptacycle. It has the role of fluorochrome. It is also related to or classified as iminium ion, organic heteroheptacyclic compound.
The molecule <smiles>OC1CCN[C@@H]1C(O)=O</smiles> is the L-stereoisomer of 3-hydroxyproline. It is also related to or classified as 3-hydroxyproline . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>Nc1nc(N)c2nc[nH]c2n1</smiles> is A member of the class of 2,6-diaminopurines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by amino groups. It has the role of antineoplastic agent. Its functional parent is adenine. It is also related to or classified as 2,6-diaminopurines, primary amino compound.
The molecule <smiles>CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)O</smiles> is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
The molecule <smiles>Cl[C@H]1C=C2C(=O)C3=C(O)C=C(O)C=C3C([C@]2(C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)OC1(C)C)=O</smiles> is Napyradiomycin B7b. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1=CC2=C(O1)C=C3N2C=NN(C3=O)CC(=O)OC</smiles> is 2-(7-methyl-4-oxo-3-furo[3,4]pyrrolo[3,5-c][1,2,4]triazinyl)acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@]1(OC[C@@H]2[C@H](O1)[C@@H]([C@H](C(O2)O)O)O)C(=O)O</smiles> is a monosaccharide derivative consisting of D-galactose having a 1-carboxyethylidene group masking the 4-and 6-positions. It is a monosaccharide derivative and a monocarboxylic acid. It derives from a D-galactopyranose.
The molecule <smiles>[33S]</smiles> is the stable isotope of sulfur with relative atomic mass 32.9714585, 0.75 atom percent natural abundance, and nuclear spin (3)/2. It is also related to or classified as sulfur atom .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-9-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-9-hydroxynon-2-enoic acid. It is a conjugate acid of an oscr#3(1-).
The molecule <smiles>C(C(=O)O)C(CC(=O)[O-])(C(=O)[O-])O</smiles> is a citrate(2-) that is the conjugate base of 3,4-dicarboxy-3-hydroxybutanoate. It is a conjugate base of a 3-carboxy-2-(carboxymethyl)-2-hydroxypropanoate and a 3,4-dicarboxy-3-hydroxybutanoate. It is a tautomer of a 3-carboxy-3-hydroxypentanedioate.
The molecule <smiles>N[C@@H](Cc1c[nH]c2c(O)cccc12)C(O)=O</smiles> is an optically active form of 7-hydroxytryptophan having L-configuration.  It is also related to or classified as 7-hydroxytryptophan . It is also related to or classified as L-tryptophan derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](COC(C)=O)(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the two acyl groups contain forty carbons in total with six double bonds. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCOC(=O)N1CCN(CC1)C(=O)CCN2C(=O)C3=C(C=CS3)NC2=O</smiles> is 4-[3-(2,4-dioxo-1H-thieno[3,2-d]pyrimidin-3-yl)-1-oxopropyl]-1-piperazinecarboxylic acid ethyl ester. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@H](O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A beta-D-Galp-(1->3)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is beta-D-galactose. It is also related to or classified as beta-D-Galp-(1->3)-D-Glcp .
The molecule <smiles>CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl</smiles> is 3-Isopropylimino-3,5-dihydro-phenazine in which the hydrogen at position 5 is substituted substituted by a 4-chlorophenyl group, and that at position 2 is substituted by a (4-chlorophenyl)amino group. A dark red crystalline solid, clofazimine is an antimycobacterial and is one of the main drugs used for the treatment of multi-bacillary leprosy. However, it can cause red/brown discolouration of the skin, so other treatments are often preferred in light-skinned patients. It has a role as a leprostatic drug, a non-steroidal anti-inflammatory drug and a dye. It is a member of phenazines and a member of monochlorobenzenes.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O)N</smiles> is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
The molecule <smiles>OC1=C(C(C)(C)C)C=C(C=C1C(C)(C)C)CCC(OC)=O</smiles> is Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester. It is also related to or classified as alkylbenzene .
The molecule <smiles>C[N+](C)(C)CC(=O)[O-].O</smiles> is a hydrate that is the monohydrate form of glycine betaine. It has a role as a fundamental metabolite. It contains a N,N,N-trimethylglycinium.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3R,9S,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@@]1(CSC(=N1)C(C)(C)[C@@H]([C@@H]2CSC(N2)[C@H]3CSC(=N3)C4=CC=CC=C4O)O)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of yersiniabactin, obtained from the deprotonation of the carboxy group. It is the major species at pH 7.3. It is a conjugate base of a yersiniabactin.
The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4cc(OC)ccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is the 16-methoxy derivative of tabersonine. Its functional parent is tabersonine. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, tertiary amino compound, monoterpenoid indole alkaloid.
The molecule <smiles>[NH3+][C@@H](CS([O-])(=O)=O)C([O-])=O</smiles> is A L-alpha-amino acid anion that is the conjugate base of L-cysteic acid arising from deprotonation of the carboxy and sulfo groups and protonation of the amino group; major species at pH 7.3. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@@H]1CN(C)C(=O)COC)[C@@H](C)CO</smiles> is N-[[(4R,5S)-8-(4-cyanophenyl)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>[32S]</smiles> is the stable isotope of sulfur with relative atomic mass 31.972071. The most abundant (95.02 atom percent) isotope of naturally occurring sulfur. It is also related to or classified as sulfur atom .
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3([C@@H]1CCC3C)O</smiles> is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)O</smiles> is A C21-steroid that is pregnane which contains a double bond between positions 4 and 5 and is substituted by an oxo group at position 3 and by hydroxy groups at the 17alpha and 20 positions.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)C3)CC(=O)N</smiles> is A nucleoside monophosphate analogue that is dAMP in which one of the exocyclic amino hydrogens is replaced by a carbamoylmethyl group. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyadenosine 5'-monophosphate.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as amino acid amide, glycine derivative, nucleoside monophosphate analogue.
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H](C4[C@@]3(CC[C@@H](C4)O)C)O)C</smiles> is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by beta-hydroxy groups at positions 3 and 6. It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid and an ergostanoid.
The molecule <smiles>CC(C)[C@@H]1CC\C(C)=C\CC\C(C)=C\[C@H](O)C[C@](C)(O)\C=C\1</smiles> is A cembrane diterpenoid obtained from tobacco and shown to have antitumour-promoting activity. It has the role of antineoplastic agent. It is also related to or classified as cembrane diterpenoid.
The molecule <smiles>S(=O)(=O)(C1=CC=C2C(=C1)C(C(N2C)=O)=O)N3CC(CC(C3)C)C</smiles> is 5-(3,5-Dimethylpiperidin-1-yl)sulfonyl-1-methylindole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)O</smiles> is a dibenzooxepine that is dibenzo[b,e]oxepin-11(6H)-one which is substituted by hydroxy groups at positions 1, 6, and 10, a 3,3-dimethylallyl group at position 2, a 3,3-dimethylallyloxy group at position 7, and a methyl group at position 8. It is a lactol, a cyclic ketone, a dibenzooxepine, an arugosin A and a polyphenol. It is a tautomer of an arugosin A (hydroxy-aldehyde form).
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C(=O)[C@H](C/C=C\\CCC(=O)[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 a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1.
The molecule <smiles>CC(C)=CCNc1ncn(CC[C@H](N)C(O)=O)c2ncnc12</smiles> is A 6-isopentenylaminopurine having a 3-amino-3-carboxypropyl group attached at the 3-position. Its functional parent is butyric acid. It is a conjugate acid of discadenine(1-). It is also related to or classified as 6-isopentenylaminopurine, non-proteinogenic L-alpha-amino acid.