mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COc1ccccc1OC(CO)C(=O)c1ccc(OC)c(OC)c1</smiles> is an aromatic ketone that is propanone substituted by a 3,4-dimethoxyphenyl group at position 1, a hydroxy group at position 3 and a 2-methoxyphenoxy group at position 2 respectively. It is also related to or classified as primary alcohol . It is also related to or classified as dimethoxybenzene, aromatic ketone.
The molecule <smiles>CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the 2R stereoisomer of 2,6-dimethylheptanoyl-CoA. It is a conjugate acid of (2R)-2,6-dimethylheptanoyl-CoA(4-). It is also related to or classified as 2,6-dimethylheptanoyl-CoA .
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(\C=C/c3ccc(O)cc3)c2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O</smiles> is A stilbenol that is cis-resveratrol attached to a beta-D-glucopyranosiduronic acid residue at position 3 via a glycosidic linkage. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is cis-resveratrol.  It is also related to or classified as stilbenol . It is also related to or classified as beta-D-glucosiduronic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC</smiles> is A diacylglycerol 34:0 in which the acyl groups specified at positions 1 and 2 are hexadecanoyl and octadecanoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid.  It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as DG(18:0/16:0).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A diacylglycerol 38:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and  icosanoyl respectively. Its functional parent is linoleic acid. Its functional parent is icosanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 38:2 .
The molecule <smiles>COc1ccccc1OC(COC(C)=O)C(=O)c1ccc(OC)c(OC)c1</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of veratrone with acetic acid. Its functional parent is veratrone. It is also related to or classified as acetate ester . It is also related to or classified as dimethoxybenzene, aromatic ketone.
The molecule <smiles>Cc1nc(CCC2OC(=O)C2CCCCCCCC=C)cs1</smiles> is A beta-lactone carrying non-8-en-1-yl and 2-(2-methyl-1,3-thiazol-4-yl)ethyl substituents at positions 3 and 4 respectively. It is also related to or classified as 1,3-thiazoles, beta-lactone, olefinic compound.
The molecule <smiles>CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is the 2S stereoisomer of 2,6-dimethylheptanoyl-CoA(4-). It is also related to or classified as 2,6-dimethylheptanoyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC\C=C/CCCC</smiles> is A diacylglycerol 34:5 in which the acyl groups specified at positions 1 and 2 are (9Z)-tetradecenoyl and (5Z,8Z,11Z,14Z)-icosatetraenoyl respectively. Its functional parent is arachidonic acid. Its functional parent is myristoleic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 34:5 .
The molecule <smiles>O(C([O-])=O)P([O-])(=O)O</smiles> is A organophosphate oxoanion obtained by deprotonation of the carboxy and one of the phosphate OH groups of carboxyphosphoric acid. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[NH2+]CC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an organic cation resulting from the protonation of the amino group of (S)-fluoxetine. It is a conjugate acid of (S)-fluoxetine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[NH2+]CC[C@@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an organic cation resulting from the protonation of the amino group of (R)-fluoxetine. It is a conjugate acid of (R)-fluoxetine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(C)CCC[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is the 2S stereoisomer of 2,6-dimethylheptanoyl-CoA. It is a conjugate acid of (2S)-2,6-dimethylheptanoyl-CoA(4-). It is also related to or classified as 2,6-dimethylheptanoyl-CoA .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)C[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](OC[C@H]4O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H]4O)[C@H](NC(C)=O)[C@H]3O)[C@@H]2O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-[alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-beta-D-GlcpNAc-(1->6)]-D-GalpNAc .
The molecule <smiles>O(C(O)=O)P(O)(=O)O</smiles> is an acyclic mixed acid anhydride formed by condensation of phosphoric acid with carbonic acid. It is a conjugate acid of carboxyphosphate(2-). It is also related to or classified as organic phosphate, acyclic mixed acid anhydride, one-carbon compound.
The molecule <smiles>CCCCCCCCCC(=O)OCCC</smiles> is A decanoate ester obtained by the formal condensation of carboxy group of decanoic acid with propanol. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is propan-1-ol. Its functional parent is decanoic acid. It is also related to or classified as decanoate ester .
The molecule <smiles>[O-][N+](=O)c1ccc2C=CS(=O)(=O)c2c1</smiles> is A member of the class of 1-benzothiophenes that is 1-benzothiophene-1,1-dioxide substituted at position 6 by a nitro group. Used as a radiosensitising agent for esophageal squamous cell carcinoma. It has the role of radiosensitizing agent. It has the role of antineoplastic agent. It has the role of STAT3 inhibitor.  It is also related to or classified as sulfone . It is also related to or classified as C-nitro compound, 1-benzothiophenes.
The molecule <smiles>CC(C)CCC[C@@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is the 2R stereoisomer of 2,6-dimethylheptanoyl-CoA(4-). It is also related to or classified as 2,6-dimethylheptanoyl-CoA(4-) .
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@]4(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O4)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A linear amino tetrasaccharide comprised of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->3), (1->3) and (1->6). It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](COS(O)(=O)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S in which the anomeric configuration of the glucose residue is beta. It is also related to or classified as beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-D-Glcp6S .
The molecule <smiles>C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1NC(C)=O)C(O)=O</smiles> is an amino disaccharide comprising an N-acetyl-beta-muramyl residue linked (1->4) to N-acetyl-beta-D-glucosamine. It is also related to or classified as amino disaccharide.
The molecule <smiles>O.O.O.O=[V++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the trihydrate form of vanadyl sulfate. It has the role of hypoglycemic agent. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is also related to or classified as vanadyl sulfate hydrate.
The molecule <smiles>O.O.O.O.O.O.O=[V++].[O-]S([O-])(=O)=O</smiles> is A vanadyl sulfate hydrate containing six water molecules. It is also related to or classified as vanadyl sulfate hydrate.
The molecule <smiles>O.O.O=[V++].[O-]S([O-])(=O)=O</smiles> is A hydrate that is the dihydrate form of vanadyl sulfate. It is also related to or classified as vanadyl sulfate hydrate.
The molecule <smiles>CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc12</smiles> is the acetate ester, with S configuration, of licarbazepine. An anticonvulsant, it is approved for use in Europe and the United States as an adjunctive therapy for epilepsy. It has the role of anticonvulsant. It has the role of drug allergen. Its functional parent is licarbazepine. It is also related to or classified as carboxamide . It is also related to or classified as acetate ester . It is also related to or classified as dibenzoazepine . It is also related to or classified as ureas.
The molecule <smiles>CCCCCCCCCCCCc1c(O)cc(C)cc1OC(=O)C=CC=CC=CC=CC=CC=CC=CC=Cc1ccc(O)c(C)c1</smiles> is the parent member of the class of flexirubins obtained by formal condensation of the carboxy group of 17-(4-hydroxy-3-methylphenyl)heptadeca-2,4,6,8,10,12,14,16-octaenoic acid with one of the phenolic hydroxy groups of 2-dodecyl-5-methyl resorcinol. It is also related to or classified as flexirubins.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying hydroxymethyl and methyl substituents at position 4. It has the role of human metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>CO[C@@H]1CO[C@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)C[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@H]1N</smiles> is an aminoglycoside antibiotic that is part of an antimicrobial complex consisting of factors 1,2,3,5 from a soil isolate named Streptomyces hofunensis. It has the role of antimicrobial drug. It has the role of bacterial metabolite. It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C(O)=O</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying carboxy and methyl substituents at position 4. It has the role of human metabolite. It is a conjugate acid of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylate. It is also related to or classified as 3beta-sterol . It is also related to or classified as steroid acid, cholestanoid.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying formyl and methyl substituents at position 4. It has the role of human metabolite. It is also related to or classified as 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid . It is also related to or classified as cholestanoid.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)([C@@H]1CC3)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-8-ene-4alpha-carboxylic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as steroid acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is an lipid IVA oxoanion arising from deprotonation of the phosphate OH groups of lipid IVB; major species at pH 7.3. It is also related to or classified as a lipid IVB(4-) . It is also related to or classified as lipid IVA oxoanion.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3</smiles> is A 3-oxo steroid that is 5alpha-cholest-8-en-3-one carrying an additional methyl substituent at position 4alpha. It has the role of human metabolite. It is also related to or classified as 3-oxo steroid . It is also related to or classified as cholestanoid.
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](O)[C@@H](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@H]5[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]5CO)O[C@@H]4CO)[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]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]4NC(C)=O)[C@@H]3O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is an undecasaccharide in which two tetrasaccharide branches, each formed from fucose, galactose, N-acetylglucosamine and mannose residues linked alpha(1->2), beta(1->4) and beta(1->2) respectively, are linked alpha(1->3) and alpha(1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\c1ccc(N)c(c1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid (the free acid form of the biological stain 'acid fuchsin'). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[C@H]1(OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@@H]1CO)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(CCCCCCCCCCCCCCC)=O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O</smiles> is A member of the class of lipid As that is lipid A in which the free OH group on the N-hydroxytetradecanoyl group is carrying a palimitoyl group. It has the role of bacterial metabolite. It is a conjugate acid of palmitoyllipid A(4-).  It is also related to or classified as hexadecanoate ester . It is also related to or classified as dodecanoate ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as lipid As.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])([O-])=O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid A oxoanion arising from deprotonation of the phosphate OH groups of palmitoyllipid A; major species at pH 7.3. It is also related to or classified as an acyl-lipid A(4-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional methyl substituent at position 4alpha. It has the role of human metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP(O)(=O)O[C@H]2OC[C@H](N)[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A member of the class of lipid As that is lipid IIA in which one of the free OH groups on the two N-hydroxytetradecanoyl groups is carrying a palimitoyl group. Its functional parent is lipid IIA. It is a conjugate acid of lipid IIB(2-). It is also related to or classified as lipid As.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@H]([C@@H]1CC3)C(O)=O</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional carboxy substituent at position 4alpha. It has the role of human metabolite. It is a conjugate acid of 3beta-hydroxy-5alpha-cholest-8-ene-4alpha-carboxylate. It is also related to or classified as 3beta-sterol . It is also related to or classified as steroid acid, cholestanoid.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](CO)[C@@H]1CC3</smiles> is A 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has the role of human metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C[C@@H]1CC3</smiles> is A cholestanoid that is 5alpha-cholest-8-ene substituted at position 3 by an oxo group. It is also related to or classified as 3-oxo steroid . It is also related to or classified as cholestanoid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@@H](OP([O-])(=O)O[C@H]2OC[C@H]([NH3+])[C@H](O)[C@H]2O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP([O-])([O-])=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC</smiles> is A lipid A oxoanion arising from deprotonation of the phosphate OH groups and protonation of the amino group of lipid IIB; major species at pH 7.3. It is also related to or classified as a lipid IIB(2-) . It is also related to or classified as lipid A oxoanion.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CO)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> is A tetracyclic triterpenoid that is lanost-8-ene carrying two hydroxy substituents at positions 3beta and 30. It has the role of human metabolite.  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2ccccc12</smiles> is quetiapine. It has the role of adrenergic antagonist. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of second generation antipsychotic. It is also related to or classified as dibenzothiazepine, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3</smiles> is A tetracyclic triterpenoid that is lanost-8-ene carrying hydroxy and oxo substituents at positions 3beta and 30 respectively. It has the role of human metabolite. It is also related to or classified as 14alpha-formyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>Cc1cc(cc(c1N)S(O)(=O)=O)C(=C1\C=CC(=N)C(=C1)S(O)(=O)=O)\c1ccc(N)c(c1)S(O)(=O)=O</smiles> is an arenesulfonic acid that is 3-[(4-amino-3-methylphenyl)(4-aminophenyl)methylidene]-6-iminocyclohexa-1,4-diene-1-sulfonic acid in which the hydrogens ortho to the amino functions are replaced by phenyl groups. The disodium salt is the biological stain 'acid fuchsin'. It is a conjugate acid of acid fuchsin(2-). It is also related to or classified as imine .  It is also related to or classified as primary arylamine . It is also related to or classified as arenesulfonic acid.
The molecule <smiles>[Na+].[Na+].Cc1cc(cc(c1N)S([O-])(=O)=O)C(=C1\C=CC(=[NH2+])C(=C1)S([O-])(=O)=O)\c1ccc(N)c(c1)S([O-])(=O)=O</smiles> is an organic sodium salt that is the disodium salt of 2-amino-5-[(4-amino-3-sulfophenyl)(4-imino-3-sulfocyclohexa-2,5-dien-1-ylidene)methyl]-3-methylbenzene-1-sulfonic acid. It is used in the Van Gieson method in conjunction with picric acid to demonstrate collagen fibres red, and in Masson's trichrome to colour smooth muscle in contrast to collagen. It has the role of histological dye. It is also related to or classified as organic sodium salt.
The molecule <smiles>[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo and hydroxyimino groups of 5-(hydroxyimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonic acid. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCN(Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S([O-])(=O)=O)c1ccc(cc1)S([O-])(=O)=O</smiles> is an organosulfonate oxoanion obtained by the removal of two protons from N-ethyl-4-[(4-{ethyl[(3-sulfophenyl)methyl]amino}phenyl)(4-sulfophenyl)methylidene]-N-[(3-sulfophenyl)methyl]cyclohexa-2,5-dien-1-iminium  (the free acid form of the biological stain 'acid green 5'). It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>[Na+].[Na+].[Na+].[Fe+3].[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O.[O-]N=C1C(=O)C=Cc2cc(ccc12)S([O-])(=O)=O</smiles> is an organic sodium salt composed of iron(3+), sodium and 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate ions in a 1:1:3 ratio. Used to stain collagen and animal tissue. It has the role of histological dye. It is also related to or classified as iron coordination entity, organic sodium salt.
The molecule <smiles>ON=C1C(=O)C=Cc2cc(ccc12)S(O)(=O)=O</smiles> is an arenesulfonic acid that is 5,6-dihydronaphthalene-2-sulfonic acid bearing hydroxyimino and oxo substituents at positions 5 and 6 respectively. The trisodium-iron(3+) salt is the biological stain 'naphthol green B'. It is a conjugate acid of 5-(oxidoimino)-6-oxo-5,6-dihydronaphthalene-2-sulfonate. It is also related to or classified as ketoxime . It is also related to or classified as naphthalenone, arenesulfonic acid.
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](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[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](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[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 nine-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the galactose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is found in human milk. It has the role of human metabolite. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>CCN(Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)Cc1cccc(c1)S(O)(=O)=O)c1ccc(cc1)S(O)(=O)=O</smiles> is the iminium ion derived from acid green 5 (the disodium salt). It is a conjugate acid of acid green 5(2-). It is also related to or classified as iminium ion.
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](NC(C)=O)[C@H](O[C@H]3[C@@H](O)[C@@H](CO[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](O)[C@H]4NC(C)=O)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)O[C@H](CO)[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 an eight-membered glucosamine oligosaccharide that consists of the disaccharide beta-D-Gal-(1->4)-beta-D-Glc, to the glucose residue of which are attached alpha-L-Fuc-(1->4)-[alpha-L-Fuc-(1->2)-beta-D-Gal-(1->3)]-beta-D-GlcNAc and beta-D-Gal-(1->4)-beta-D-GlcNAc groups at O-3 and O-6 respectively. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.