mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H+].C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl</smiles> is the cation resulting from the protonation of the imidazole group of butaconazole. It is a conjugate acid of a butoconazole.
The molecule <smiles>Cl[O-].[Ca+2].Cl[O-]</smiles> is Calcium hypochlorite. It has the role of bleaching agent. It is also related to or classified as inorganic calcium salt, calcium salt.
The molecule <smiles>NC12CC3CC(CC(C3)C1)C2</smiles> is A member of the class of  adamantanes that is used as an antiviral and  antiparkinson drug. It has the role of analgesic. It has the role of non-narcotic analgesic. It has the role of antiviral drug. It has the role of antiparkinson drug. It has the role of dopaminergic agent. It has the role of NMDA receptor antagonist. It is also related to or classified as primary aliphatic amine . It is also related to or classified as adamantanes.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2CC[C@H](O2)COP(=O)([O-])OP(=O)([O-])[O-]</smiles> is a 2',3'-dideoxyribonucleoside diphosphate oxoanion obtained from 2',3'-dideoxythymidine diphosphate by deprotonation of the diphosphate OH groups; major species at pH 7.3.
The molecule <smiles>[H][C@]12C[C@H](O)[C@@H](O)C=C1[C@H]1C[N@@]2Cc2cc3OCOc3cc12</smiles> is pancracine. It is also related to or classified as isoquinoline alkaloid, isoquinoline alkaloid fundamental parent.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is an NDP-alpha-D-glucose(2-) obtained by deprotonation of the diphosphate OH groups of GDP-D-glucose; major species at pH 7.3. It is also related to or classified as NDP-alpha-D-glucose(2-) .
The molecule <smiles>C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is the pyranose form of D-quinovose with an alpha-configuration at the anomeric position. It is also related to or classified as D-quinovose .
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCN)=O)C(O)C)=O)CC=1C=CC(=CC1)OS(=O)(=O)O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, O-sulfo-L-tyrosine, L-threonine, L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>CC(=O)N[C@@H](CCP(=O)(C)O)C(=O)O</smiles> is an N-acetyl-L-amino acid derived from L-phosphinothricin. It is a N-acetylphosphinothricin and a N-acetyl-L-amino acid. It is a conjugate acid of a N-acetyl-L-phosphinothricin(2-).
The molecule <smiles>ClC1=C(O)C=C2OC=3C(C2=C1C)=C(C(Cl)=C(O)C3)C</smiles> is 2,8-dichloro-3,7-dihydroxy-1,9-dimethyldibenzofuran. It is also related to or classified as organochlorine compound . It is also related to or classified as dibenzofurans.
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)C</smiles> is A glycosylglucose consisting of an beta-L-fucopyranose residue and a beta-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-L-fucose. It is also related to or classified as glycosylglucose.
The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>CCCCCCCCCCCCC(C(=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 hydroxy fatty-acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxytetradecanoic acid. It is a hydroxy fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 2-hydroxytetradecanoyl-CoA(4-).
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O</smiles> is an organic disulfide arising from oxidative coupling of the thiol functions of coenzyme A and glutathione. It is an organic disulfide and a glutathione derivative. It derives from a coenzyme A. It is a conjugate acid of a CoA-glutathione(5-).
The molecule <smiles>[NH3+]Cc1[nH]cc(CCC([O-])=O)c1CC([O-])=O</smiles> is conjugate base of porphobilinogen arising from deprotonation of the two carboxy groups and protonation of the amino group; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid anion.
The molecule <smiles>N(C1=NC(=NC2=CC=CC=C21)C3=CC=NC=C3)C=4C=CC(=CC4)C</smiles> is A member of the class of quinazolines that is quinazoline which is substituted at positions 2 and 4 by pyridin-4-yl and (4-methylphenyl)nitrilo groups, respectively. It is also related to or classified as pyridines, toluenes, quinazolines, substituted aniline, secondary amino compound, aromatic amine.
The molecule <smiles>CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12</smiles> is A carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as butyrate ester .  It is also related to or classified as carboxylic ester . It is also related to or classified as pyrrolizines, pyrrolizidine alkaloid.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC=2C(=C3C([C@]4(CC[C@]5([C@]([C@@]4(CC3)[H])(CC[C@@H]5O)[H])C)[H])=CC2)O)O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 4-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 3. Its functional parent is 4-hydroxy-17beta-estradiol. It is a conjugate acid of 4-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 4-hydroxy steroid.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(=O)OP(O)(O)=O)C=C1</smiles> is the organic diphosphate that is the 5'-diphosphate of (-)-carbovir. Its functional parent is (-)-carbovir. It is a conjugate acid of carbovir diphosphate(3-). It is also related to or classified as organic diphosphate.
The molecule <smiles>COC(=O)C1=C(C=C(C=C1)C(=O)O)C(=O)OC</smiles> is a member of the class of benzoic acids that is benzoic acid substituted by methoxycarbonyl groups at positions 3 and 4 respectively. It has a role as a metabolite. It is a benzoate ester and a member of benzoic acids.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8COS(O)(=O)=O)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR(6-OSO3) (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=NC(=C(N1N)N)C#N</smiles> is an aminoimidazole that is 1H-imidazole which is substituted by amino groups at positions 1 and 5, and by a cyano group at position 4. It is an aminoimidazole, a nitrile and a primary amino compound.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C5)C(C)C)C=C4)O</smiles> is Coumabiocin B.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C([C@H]([C@H](COP(=O)(O)O)O)O)O</smiles> is the alditol 1-phosphate that is the 1-O-phospho derivative of erythritol with D configuration. It derives from an erythritol. It is a conjugate acid of a D-erythritol 1-phosphate(2-).
The molecule <smiles>COC1=CC(O)=C(C=C1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of  2-hydroxy-4-methoxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as methoxybenzoate, monohydroxybenzoate.
The molecule <smiles>CC(=O)N[C@H]1[C@H](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](O)[C@H](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 pentasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It is also related to or classified as alpha-D-Manp-(1->6)-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino sugar, amino pentasaccharide.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1C[C@H](COP(O)(O)=O)C=C1</smiles> is the organic phosphate that is the 5'-monophosphate of (-)-carbovir. Its functional parent is (-)-carbovir. It is a conjugate acid of carbovir monophosphate(2-). It is also related to or classified as organic phosphate.
The molecule <smiles>[C@H]12[C@H]([C@@](CC(N)=O)(C)C3=[N+]1[Ni-2]45[N+]=6[C@H](C3)[C@H]([C@@H]7CCC(C(C67)=C8N5C(=CC9=[N+]4[C@]%10(C2)[C@@]([C@@H]9CCC([O-])=O)(C)CC(N%10)=O)[C@H]([C@@H]8CCC([O-])=O)CC([O-])=O)=O)CC([O-])=O)CCC([O-])=O</smiles> is the penta-anion resulting from the removal of a proton from each of the carboxylic acid groups of coenzyme F430. The major species at pH 7.3. It has the role of cofactor. It is also related to or classified as pentacarboxylic acid anion.
The molecule <smiles>C1CCCCC1C2=CC=C(C3=C2C=CC=C3)[C@H](C(O)=O)C</smiles> is the R-enantiomer of the racemic drug vedaprofen. The racemate is used for control of pain and inflammation particularly associated with chronic musculoskeletal disorders and soft tissue trauma in dogs and horses and for treatment of pain due to horse colic. It is also related to or classified as 2-(4-cyclohexyl-1-naphthyl)propanoic acid .
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)O</smiles> is A steroid glucosiduronic acid that is 2-hydroxy-17beta-estradiol having a single beta-D-glucuronic acid residue attached at position 2. Its functional parent is 2-hydroxy-17beta-estradiol. It is a conjugate acid of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide)(1-).   It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid, 3-hydroxy steroid.
The molecule <smiles>N(=C1CCC2=C1C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C)O</smiles> is A ketoxime that is the oxime of indan-1-one in which the hydrogen at position 5 has been replaced by an imidazol-5-yl group which has itself been substituted at positions 2 and 4 by p-[2-(dimethylamino)ethoxy]phenyl and pyridin-4-yl groups, respectively.  It is also related to or classified as ketoxime . It is also related to or classified as imidazoles, pyridines, aromatic ether, tertiary amino compound.
The molecule <smiles>CC(C)CC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of leucine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion, branched-chain amino-acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1-alkyl-2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-palmityl-2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-palmityl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>O1C2C3C4(NC(=NC3O)N)C(O)[C@H](OC1(O)[C@H]4O)C2(O)CO</smiles> is (11s,13s)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol. Its functional parent is tetrodotoxin. It is also related to or classified as quinazoline alkaloid.
The molecule <smiles>OC(=O)C(=O)C(O)=O</smiles> is oxomalonic acid. Its functional parent is malonic acid. It is a conjugate acid of oxomalonate(1-). It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>O=C(O[C@H]1[C@H](O)[C@@H](O)[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> is Nabscebetain B. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>OC[C@H]1O[C@H](OP(O)(O)=O)[C@H](O)[C@@H]1O</smiles> is the 1-phospho derivative of alpha-D-ribose. It has the role of Escherichia coli metabolite. Its functional parent is alpha-D-ribose. It is a conjugate acid of alpha-D-ribose 1-phosphate(2-). It is also related to or classified as D-ribose 1-phosphate .
The molecule <smiles>O1[C@H]([C@@H]([C@H]([C@@H]([C@H]1C(=O)O)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(O)=O)O[C@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(O)=O)O[C@H]8[C@@H]([C@H](O[C@@H]8CO)CO)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparan sulfate octasaccharide with sequence: GlcA-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3(6-OSO3)-IdoA(2-OSO3)-GlcNSO3-IdoA-aManR (aManR = 2,5-anhydro-D-mannitol). It is also related to or classified as heparan sulfate octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>C(N[C@H](P(=O)(OCC)OCC)C)(N(N=O)CCCl)=O</smiles> is A diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate that has R configuration. It is also related to or classified as diethyl (1-{[(2-chloroethyl)(nitroso)carbamoyl]amino}ethyl)phosphonate .
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is a bile acid anion that is the conjugate base of 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 7alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid.
The molecule <smiles>C1=CC2=C(C=CC(=O)N2)C=C1O</smiles> is a dihydroxyquinoline that is quinoline in which the hydrogens at positions 2 and 6 are replaced by hydroxy groups.
The molecule <smiles>O[C@@H](CCC(O)=O)C(O)=O</smiles> is (S)-2-hydroxyglutaric acid. It is a conjugate acid of (S)-2-hydroxyglutarate(2-). It is also related to or classified as 2-hydroxyglutaric acid .
The molecule <smiles>CC(=O)CC(=O)c1c(O)c2C(=O)c3c(O)cccc3C(=O)c2cc1CC(O)=O</smiles> is A dihydroxyanthraquinone that is 1,8-dihydroxy-9,10-anthraquinone which is substituted a position 2 by a 3-oxobutanoyl group and at position 3 by a carboxymethyl group. An intermediate in the biosynthesis of nogalamycin. It has the role of bacterial metabolite. It is a conjugate acid of nogalonate(2-). It is also related to or classified as polyketide .   It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as polyphenol, oxo monocarboxylic acid.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)CCCCNC(=O)C)=O)C(O)C)CCC(O)=O)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is an eight-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine, N(6)-acetyl-L-lysine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>C/1CC2=C(\C1=N\O)C=CC(=C2)C=3N=C(NC3C=4C=CN=CC4)C5=CC=C(C=C5)OCCN(C)C</smiles> is an N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine in which the oxime group has E configuration. It is also related to or classified as N-{5-[2-{4-[2-(dimethylamino)ethoxy]phenyl}-4-(pyridin-4-yl)-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-1-ylidene}hydroxylamine .
The molecule <smiles>C1=C(C2=C(C=CC=C2)C(=C1CC=C(C)C)O)O</smiles> is 2-prenyl-1,4-dihydronaphthoquinone. Its functional parent is 2-carbonyl-3-prenyl-1,4-dihydronaphthoquinone. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)[C@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCCCCN)O)O</smiles> is A trisaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-4 an alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl disaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>CC1=CC(=C(C=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)[O-])S(=O)(=O)[O-])C</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from both of the sulfo groups of 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid. It is a conjugate base of a 4-[(2,4-dimethylphenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)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 a hydroxy group at position 20.  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 20-hydroxy steroid.
The molecule <smiles>O=C(O[C@H]1[C@H](OC(=O)C2=C(O)C=CC=C2C)[C@@H](O)[C@H](O)[C@H](C1)NC(=O)C3=CC(O)=CC=C3)N</smiles> is Nabscebetain A. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O[C@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A D-ribofuranose 5-phosphate with an alpha-configuration at anomeric position. It has the role of human metabolite. It is also related to or classified as D-ribofuranose 5-phosphate .
The molecule <smiles>S1C=2N(N=C1C3CCCCC3)C(=NN2)C=4OC=CC4</smiles> is A triazolothiadiazole that is [1,2,4]triazolo[3,4-b][1,3,4]thiadiazole which is substituted at positions 3 and 6 by 2-furyl and cyclohexyl groups, respectively. A cardiomyocyte promoter and an inhibitor of Wnt/beta-catenin dependent transcriptional activity, it induces cardiac cell formation in murine stem cells and zebrafish embryos, expanding cardiac progenitor cells. A biphasic modulator of cardiogenesis, it can act as either a promotor or inhibitor of heart formation, depending on the stage of treatment. It has the role of Wnt signalling inhibitor. It is also related to or classified as triazolothiadiazole, furans.
The molecule <smiles>CN1C(=O)[C@@]23CC4=C(N2C(=O)[C@@]1(SS3)CO)C=C(C=C4)[N+](=O)[O-]</smiles> is a pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has a role as an antimicrobial agent, an antineoplastic agent and an Aspergillus metabolite. It is an organic disulfide, a pyrazinoindole, a C-nitro compound and an organic heterotetracyclic compound.
The molecule <smiles>[H][C@@]12[C@H]3C[C@]4([H])N([C@H](O)[C@H]3CC)[C@H]1C[C@@]1([C@@H]2O)c2ccccc2N[C@@]41[H]</smiles> is an organonitrogen heterocyclic compound that is ajmaline which is lacking the methyl substituent attached to the nitrogen of the dihydroindole moiety. Its functional parent is ajmaline. It is also related to or classified as secondary alcohol .      It is also related to or classified as hemiaminal . It is also related to or classified as bridged compound, organonitrogen heterocyclic compound, indole alkaloid, secondary amino compound, tertiary amino compound.
The molecule <smiles>[C@H]([C@H](C(=O)[O-])O)(C(=O)[O-])N</smiles> is a C4-dicarboxylate obtained by deprotonation of both carboxy groups of 3-hydroxy-L-aspartic acid. It derives from a L-aspartate(2-). It is a conjugate base of a (3R)-3-hydroxy-L-aspartic acid.
The molecule <smiles>CC1(C)CCSc2ccc(cc12)C#Cc1ccc(cn1)C(O)=O</smiles> is A thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has the role of keratolytic drug. It has the role of teratogenic agent.   It is also related to or classified as retinoid . It is also related to or classified as monocarboxylic acid, pyridines, thiochromane.
The molecule <smiles>CSCC=O</smiles> is an aldehyde that is acetaldehyde in which one of the methyl hydrogens has been replaced by a methylsulfanyl group. It is an aldehyde and a methyl sulfide. It derives from an acetaldehyde.
The molecule <smiles>OC(=O)c1ccccc1O.[H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C</smiles> is physostigmine salicylate. It is also related to or classified as azaheterocycle salicylate salt, salicylates.
The molecule <smiles>[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1</smiles> is thiamine(1+) chloride. It is also related to or classified as vitamin B1, organic chloride salt.
The molecule <smiles>O=C(OC)[C@H](OC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@]2(CO)C)C)[C@@H](C(=O)OC[C@]3([C@H]4[C@@]([C@H](C(=C)CC4)CO[C@@H](C(=O)OC)[C@@H](C(=O)O)CC(=O)OC)(CCC3)C)C)CC(=O)OC</smiles> is 6′,6′′′-cryptoporic acid G dimethyl ester. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1(=CC=CC=C1CN2C(N(CCC2)CC=3C(=CC=CC3)N(C)C)C=4C=CN=CC4)N(C)C</smiles> is an aminal that is hexahydropyrimidine which is substituted on each nitrogen by a 2-(dimethylamino)benzyl group, and at the aminal carbon by a pyridin-4-yl group. A Hedgehog signaling pathway and Gli protein inhibitor. It has the role of Hedgehog signaling pathway inhibitor. It has the role of glioma-associated oncogene inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer.  It is also related to or classified as aminal . It is also related to or classified as pyridines, substituted aniline, tertiary amino compound.