mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 30:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and dodecananoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is dodecanoic acid. It is also related to or classified as phosphatidylcholine 30:0 .
The molecule <smiles>COc1cc2n(C)c3ccccc3c(=O)c2c(O)c1OC</smiles> is Arborinine. Its functional parent is acridone. It is also related to or classified as acridines.
The molecule <smiles>N12C3=C(C(=C1CC[C@@H](C2=O)CC4=C(C)NC=N4)C)C=CC=C3</smiles> is an organic heterotricyclic compound that is 8,9-dihydropyrido[1,2-a]indol-6(7H)-one substituted by a (5-methyl-1H-imidazol-4-yl)methyl group at position 7R and a methyl group at position 10. It is a dual 5-HT3 and 5-HT4 receptors antagonist whose clinical development was terminated in phase II. It was being developed for the treatment of chemotherapy-induced emesis and irritable bowel syndrome. It has the role of serotonergic antagonist. It has the role of antiemetic. It is also related to or classified as imidazoles, organic heterotricyclic compound.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 27:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and nonanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is nonanoic acid. It is also related to or classified as phosphatidylcholine 27:0 .
The molecule <smiles>O1C(C2=CC(OC)=C(OCC=C(C)C)C=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is 5,7-Dihydroxy-3-methoxy-2-[3-methoxy-4-[(3-methyl-2-butenyl)oxy]phenyl]-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H]OO[B-](O[H])(O[H])O[H]</smiles> is hydroperoxo(trihydroxo)borate(1-). Its functional parent is boric acid. It is also related to or classified as boron oxoanion.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 26:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and octanoyl respectively. Its functional parent is octanoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 26:0 .
The molecule <smiles>[Pb++]</smiles> is lead(2+). It has the role of cofactor. It is also related to or classified as monoatomic dication . It is also related to or classified as divalent metal cation, lead cation.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O)C(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)CO</smiles> is 6-Hydroxykaempferol 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 24:0 in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and hexanoyl respectively. Its functional parent is octadecanoic acid. Its functional parent is hexanoic acid. It is also related to or classified as phosphatidylcholine 24:0 .
The molecule <smiles>P(OC[C@@H](COC(CCCCCCCCCCCCCCCCC)=O)OC(=O)CCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. Its functional parent is valeric acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine .
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(O)=C(OC)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> is 5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxy-7-[(3-methyl-2-butenyl)oxy]-4H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@H]1O</smiles> is an organic anion obtained by selective deprotonation of the 7-hydroxy group of kaempferol 3-O-beta-D-galactoside; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>O[C@H]1C[C@]2([C@]3([C@@]([C@@]4(C(=CC3)C[C@H](O)CC4)C)(CC[C@@]2(C1=O)C)[H])[H])[H]</smiles> is 3a,16b-Dihydroxyandrostenone. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H](C(O[C@@H]2CO)O)O)O</smiles> is an amino disaccharide composed of N-acetyl-D-glucosamine and D-galactose residues in a beta(1->4) linkage. It is also related to or classified as amino disaccharide.
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)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5E)-tetradecenoic acid. It has the role of rat metabolite. It is a conjugate acid of (5E)-tetradecenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C(C=C(C=C2)C=3OC=4C(C(=O)C3)=C(O)C=C(O)C4)C)C</smiles> is 5,7,4'-Trihydroxy-3'-C-methylflavone 4'-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@H](C(O[C@@H]([C@@H]3O)CO)O)O)O)O</smiles> is A linear amino trisaccharide consisting of N-acetyl-beta-Dglucosamine, alpha-D-galactose and D-galactose residues joined in sequence by (1->4) and (1->3)linkages respectively. It is also related to or classified as amino trisaccharide.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)=C(O)C=C(OCC=C(C)C)C2</smiles> is 5,4'-Dihydroxy-3,3'-dimethoxy-7-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 2-[4-fluoro-3-(trifluoromethyl)phenoxy]butyric acid with the amino group of benzylamine. Its functional parent is benzylamine. It is also related to or classified as monocarboxylic acid amide .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether, (trifluoromethyl)benzenes.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4(C)[C@](CC[C@]4([C@@]3(CC=C2C[C@H](C1)OS([O-])(=O)=O)[H])[H])(C(COS([O-])(=O)=O)=O)[H])[H])C</smiles> is A  21-hydroxypregnenolone disulfate anion obtained by deprotonation of both sulfate groups of 21-hydroxypregnenolone disulfate. It is also related to or classified as 21-hydroxypregnenolone disulfate anion.
The molecule <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)(=O)[O-]</smiles> is 1-acyl-2-palmitoyl-sn-glycero-3-phosphocholine in which the 1-acyl group is specified as heptanoyl. Its functional parent is heptanoic acid. It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(C[N+](C)(C)C)OP(OC[C@@H](COC(CCCCCCCCCCCCCCC)=O)OC(=O)CCCCCC)(=O)[O-]</smiles> is 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine in which the 2-acyl group is specified as heptanoyl. Its functional parent is heptanoic acid. It is also related to or classified as 1-palmitoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 13:0 in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. Its functional parent is hexanoic acid. Its functional parent is heptanoic acid. It is also related to or classified as phosphatidylcholine 13:0 .
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCC([2H])([2H])[2H]</smiles> is Stearic acid(d3). It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine in which the acyl group at position 2 is specified as heptanoyl. Its functional parent is hexanoic acid. Its functional parent is heptanoic acid. It is also related to or classified as phosphatidylcholine 13:0 . It is also related to or classified as 1-hexanoyl-2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@@H]2C3=C(C(O)=CC(=C3C[C@H]2C(O)(C)C)O)C=O</smiles> is (-)-pestalachloride E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>P(OC[C@@H](COC(CCCCCC)=O)OC(=O)CCCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 14:0 in which both acyl groups are specified as heptanoyl. It has the role of detergent. Its functional parent is heptanoic acid. It is also related to or classified as phosphatidylcholine 14:0 .
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=C(OC)C(O)=C2</smiles> is 5,7-Dihydroxy-3,6-dimethoxy-4'-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C=12C(C(=C(C(C1N3[C@@]([C-]2COC(N)=O)([C@@]4([C@](C3)(N4)[H])[H])O)=O)C)OC)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as mitomycin, organic anion.
The molecule <smiles>P(OC[C@@H](COC(CCCCC)=O)OC(=O)CCCCC)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A phosphatidylcholine 12:0 in which both acyl groups are specified as hexanoyl. It has the role of surfactant. Its functional parent is hexanoic acid. It is also related to or classified as phosphatidylcholine 12:0 .
The molecule <smiles>C[NH2+]CCP(O)([O-])=O</smiles> is A zwitterion resulting from the transfer of a proton from the phosphonic acid group to the amino group of 2-methylaminoethylphosphonic acid; the major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>CCCC[C@@H](N)C(O)=O</smiles> is the D-enantiomer of 2-aminohexanoic acid. It is also related to or classified as 2-aminohexanoic acid .
The molecule <smiles>O1C(C1COC2=C(OC)C=3OC(=C(OC)C(=O)C3C(O)=C2)C4=CC=CC=C4)(C)C</smiles> is Gnaphaliin 7-epoxymethylbutyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC=C(OCC=C(C)C)C=C3)C(O)=CC(O)=C2OC</smiles> is 5,7-Dihydroxy-3,8-dimethoxy-4'-prenyloxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C([C@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is an N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide that has S configuration. It is also related to or classified as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide .
The molecule <smiles>O.Cc1ccc(cc1)S([O-])(=O)=O.[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A hydrate that is the monohydrate form of (S)-tosufloxacin tosylate. It is also related to or classified as hydrate.
The molecule <smiles>C1C=2C(N(C([C@](C1)(N[C@H](C(=O)O)CCC3=CC=CC=C3)[H])=O)CC(O)=O)=CC=CC2</smiles> is A benzazepine that is 1,3,4,5-tetrahydro-2H-1-benzazepin-2-one in which the hydrogen attached to the nitrogen is replaced by a carboxy methyl group and in which the 3-pro-S hydrogen is replaced by the amino group of (2S)-2-amino-4-phenylbutanoic acid. An angiotensin-converting enzyme inhibitor, it is used as its monoester prodrug benazepril in the treatment of hypertension and heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is also related to or classified as lactam . It is also related to or classified as benzazepine . It is also related to or classified as dicarboxylic acid.
The molecule <smiles>C([C@@H](CC)OC1=CC(=C(C=C1)F)C(F)(F)F)(NCC2=CC=CC=C2)=O</smiles> is an N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide that has R configuration. It is also related to or classified as N-benzyl-2-[4-fluoro-3-(trifluoromethyl)phenoxy]butanamide .
The molecule <smiles>O1[C@@H](CCC=2C1=C(C(OC)=CC2OC)C)C3=CC=C(O)C=C3</smiles> is 4'-Hydroxy-5,7-dimethoxy-8-methylflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCC(O)CO</smiles> is A medium-chain primary fatty alcohol that is dodecane carrying hydroxy groups at positions 1 and 2. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as secondary fatty alcohol . It is also related to or classified as dodecanediol .
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(OCC[N+](C)(C)C)=O</smiles> is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has the role of cholinergic agonist. Its functional parent is arachidonic acid. It is also related to or classified as acylcholine .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)O)O</smiles> is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O</smiles> is a anhydrohexose that is the 1,6-anhydro-derivative of beta-D-glucopyranose. It has a role as a human metabolite and a biomarker.
The molecule <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1cc(O)c(O)c(O)c1</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at the 3-, 5- and 7-positions and a 3,4,5-trihydroxyphenyl group at the 2-position. It is a plant pigment responsible for the colours of the plants of the genera Viola and Delphinium. It has the role of biological pigment. It has the role of antineoplastic agent. It has the role of plant metabolite. It is a conjugate acid of delphinidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>C1(C=C([C@H]([C@@H]2[C@@]1(C/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C)O2)OC(C)=O)C)=O</smiles> is A class I yanuthone that is yanuthone K in which a hydrogen of the pro-E methyl group at the terminus of the farnesyl substituent has been replaced by a hydroxy group. Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 17.0 +-1.9 muM). It has the role of antifungal agent. It has the role of Aspergillus metabolite. Its functional parent is yanuthone K.  It is also related to or classified as primary alcohol . It is also related to or classified as acetate ester . It is also related to or classified as class I yanuthone.
The molecule <smiles>C[C@@H](CC1=CC=C(C=C1)O)NC</smiles> is a phenolic compound, the structure of which is that of methamphetamine methyl-substituted at the 4-position of the phenyl ring. It is a member of phenols and a secondary amino compound. It derives from a methamphetamine.
The molecule <smiles>O=C1NC(=O)CC(CCCC(=O)/C(=C/C(=C/C(C(O)C(OC)/C=C/CC/C=C/C(O)=O)C)/C)/C)C1</smiles> is (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid. It is also related to or classified as hydroxy monocarboxylic acid, piperidones, methyl-branched fatty acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])[O-])NC(=O)C</smiles> is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It derives from a N-acetylmuramate. It is a conjugate base of a N-acetyl-alpha-D-muramic acid 1-phosphate.
The molecule <smiles>C1(=CC=C(C=C1)O)/C=C\[C@H](C=C)C2=CC=C(C=C2)O</smiles> is A 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene that has 1Z,3S configuration. A natural product found in Asparagus africanus and Asparagus cochinchinensis. It has the role of plant metabolite. It is also related to or classified as 1,3-bis(p-hydroxyphenyl)pentane-1,4-diene .
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C(O)=O</smiles> is A  thiazolidinemonocarboxylic acid obtained via hydrolysis of the beta-lactam ring of amoxicillin. It has the role of allergen. It is a conjugate acid of amoxicilloate. It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@@H](CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is a monocarboxylic acid anion that is the conjugate base of (R)-lorglumide, obtained by deprotonation of the carboxy group. It is a conjugate base of a (R)-lorglumide. It is an enantiomer of a (S)-lorglumide(1-).
The molecule <smiles>C1=C(C=C2[O+]=C(C(=CC2=C1[O-])[O-])C=3C=C(C(O)=C(C3)O)O)O</smiles> is an organic anion obtained by selective deprotonation of the 3- and 5-hydroxy groups of  delphinidin; major species at pH 7.3. It has the role of biological pigment. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as anthocyanidin betaine . It is also related to or classified as organic anion.
The molecule <smiles>C1NCNCNCN1</smiles> is 1,3,5,7-tetrazocane. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, tetrazocane.
The molecule <smiles>CCCCC/C=C\\C/C=C\\[C@@H](CC[C@H](CCCC(=O)[O-])O)O</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3. It is a monocarboxylic acid anion and an octadecanoid anion. It is a conjugate base of a 5(S),8(R)-DiHODE.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal(1->3)beta-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]beta-Gal-(1->4)-beta-Glc attached to the primary hydroxy function of ceramide(d18:1/18:0). It has a role as a mouse metabolite.
The molecule <smiles>C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]([C@@H]4O)NC(=O)C=C(C)C)C)C)N(C)C</smiles> is a steroid alkaloid that is 5alpha-preg-16-ene substituted by a hydroxy group at position 4, a N,N-dimethylamino group at position 20 and a N-senecoylamino group at position 3 (the 3beta,4beta,20S stereoisomer). Isolated from Sarcococca hookeriana, it exhibits antileishmanial and antibacterial activities. It has a role as an EC 3.1.1.8 (cholinesterase) inhibitor, an antileishmanial agent, an antibacterial agent and a plant metabolite. It is a steroid alkaloid, a secondary alcohol, an enamide and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid. It derives from a hydride of a 5alpha-pregnane.
The molecule <smiles>CC(C(=O)O)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F</smiles> is a monocarboxylic acid that is propanoic acid substituted by a 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy group at position 2. It is an aromatic ether, a monocarboxylic acid, an organofluorine compound and a member of pyridines.
The molecule <smiles>C1[C@H]2[C@H]([C@@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is p-cresol in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human metabolite, a uremic toxin and a gut flora metabolite. It derives from a p-cresol. It is a conjugate acid of a p-cresol sulfate(1-).
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-4-acetamido-4,6-dideoxy-D-glucose. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-D-glucose.
The molecule <smiles>N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A tripeptide composed of L-glutamic acid, L-aspartic acid, and L-arginine joined in sequence by peptide linkages. It has the role of neuroprotective agent. Its functional parent is L-glutamic acid. Its functional parent is L-arginine. Its functional parent is L-aspartic acid. It is also related to or classified as tripeptide .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS(O)(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid sulfate that is 2-hydroxy-17beta-estradiol in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. Its functional parent is 2-hydroxy-17beta-estradiol. It is a conjugate acid of 2-hydroxy-17beta-estradiol 3-sulfate(1-).  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as steroid sulfate, 2-hydroxy steroid.
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O</smiles> is a TDP sugar having 4-dehydro-6-deoxy-D-galactose as the sugar fragment. It derives from a dTDP-D-galactose. It is a conjugate acid of a dTDP-4-dehydro-6-deoxy-D-galactose(2-).
The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(N)C=C1</smiles> is an organic thiophosphate that is 4-aminophenol  in which the hydroxy group is replaced by a (diethoxyphosphorothioyl)oxy group. It is a metabolite of parathion. It has the role of human xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It has the role of environmental contaminant. Its functional parent is 4-aminophenol. Its functional parent is parathion. It is also related to or classified as organothiophosphate insecticide, organic thiophosphate, substituted aniline.
The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=CC=CC4=C3CCC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=CSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having 6,7-dihydro-5H-cyclopenta[b]pyridinium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin . It is also related to or classified as cyclopentapyridine.