mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO\C=C/CCCCCC\C=C/CCCCCCCC</smiles> is A 1-O-(alk-1-enyl)-2-O-acylglycerol having a cis,cis-(1,9-octadecadienyl) group at the 1-position and a stearoyl group at the 2-position. Its functional parent is glycerol. It is also related to or classified as 1-(Z)-alk-1-enyl-2-acylglycerol .
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H](CO)C([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is conjugate base of 2-(alpha-D-mannosyl)-D-glyceric acid. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>Nc1cccc(F)c1</smiles> is A derivative of aniline in which the hydrogen at position 3 has been substituted by fluorine. It is used as a pharmaceutical intermediate.  It is also related to or classified as primary arylamine . It is also related to or classified as fluoroaniline.
The molecule <smiles>C\C1=C/C[C@@H]([C@@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> is 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[C@@H]([C@@H](C)[NH2+]C)(O)C1=CC=CC=C1</smiles> is an organic cation obtained by protonation of the secondary amino function of (1R,2R)-pseudoephedrine; major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>Nc1c([S@@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> is A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has R configuration at the sulfoxide. It is also related to or classified as 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile .
The molecule <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O</smiles> is an organic anion that is the conjugate base of digoxigenin resulting from the deprotonation of the furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CCCCCCCCCC(C)CCC</smiles> is A branched alkane consisting of tridecane bearing a single methyl substituent at position 4. It has the role of plant metabolite. It is also related to or classified as alkane .
The molecule <smiles>O=C1C(C2=C(O)C=C(O)C=3C2=CC=4O[C@@H](C)CC(C4C3O)=O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Dihydroisoustilaginoidin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OCC(O)COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A D-galactosylglycerol in which consisting of D-galactopyranose joined to one of the primary hydroxy groups of glycerol by a glycosidic bond. It is also related to or classified as D-galactosylglycerol.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\CCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at the 10(R)-position. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10(R)-HPO(6,8,12)TrE(1-).
The molecule <smiles>[H][C@]12C\C(C)=C\CC\C(C)=C\C[C@]1([H])C(=C)C(=O)O2</smiles> is A germacranolide that is (3aR,5E,9E,11aS)-2,3,3a,4,7,8,11,11a-octahydrocyclodeca[b]furan substituted by an oxo group, methylidene group, methyl group and methyl group at positions 2,3,6 and 10, respectively. It has the role of plant metabolite. Its functional parent is 8alpha-hydroxygermacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as germacranolide.
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl trisaccharide chain. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. Its functional parent is digitoxigenin. It is a conjugate acid of digitoxin(1-). It is also related to or classified as cardenolide glycoside.
The molecule <smiles>Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> is the hydrochloride salt of cyproheptadine. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. It is also related to or classified as hydrochloride.
The molecule <smiles>N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A 2-amino-2-deoxy-D-glucopyranose with an alpha-configuration at the anomeric position. Its functional parent is alpha-D-glucose. It is also related to or classified as 2-amino-2-deoxy-D-glucopyranose .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\\C/C=C\\C/C=C\\CCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 36:4 in which the acyl groups specified at positions 1 and 2 are (6Z,9Z,12Z)-octadecatrienoyl and (9Z)-octadecenoyl respectively. It derives from a gamma-linolenic acid and an oleic acid.
The molecule <smiles>O=C1OC=2C3=C(O)C=C(O)C=C3C=C(C2C(=C1)O)C</smiles> is Pannorin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)CCCCC(C)CCCC(C)C</smiles> is A branched alkane consisting of dodecane bearing three methyl substituents at positions 2, 6 and 11. It is also related to or classified as alkane .
The molecule <smiles>C[C@@H](CCl)Cl</smiles> is A 1,2-dichloropropane that has S configuration. It is also related to or classified as 1,2-dichloropropane .
The molecule <smiles>[H][C@@](CCC(O)=O)(NC(=O)CC[C@]([H])(NC(=O)[C@H](C)OP(O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2Cc2c1[nH]c(=O)[nH]c2=O)C(O)=O)C(O)=O</smiles> is the 1,5-dihydro derivative of coenzyme F420. Its functional parent is coenzyme gamma-F420-2. It is a conjugate acid of 1,5-dihydrocoenzyme F420(4-). It is also related to or classified as ribitol phosphate, pyrimidoquinolines.
The molecule <smiles>C1C[C@@H](C[C@@]2([C@]1([C@@]3([C@@](CC2)([C@@]4([C@](CC3)([C@](CC4)(C=5[CH-]OC(C5)=O)[H])C)O)[H])[H])C)[H])O[C@H]6C[C@@H]([C@@H]([C@H](O6)C)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O)O)C)O</smiles> is an organic anion that is the conjugate base of digitoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>[H+].C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4</smiles> is a singly-charged organic cation obtained by protonation of gevotroline. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a gevotroline.
The molecule <smiles>C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O</smiles> is a member of the class of quinazolines that is quinazoline-2,4(1H,3H)-dione which is substituted at position 3 by a 2-[4-(p-fluorobenzoyl)piperidin-1-yl]ethyl group. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, an antihypertensive agent, a cardiovascular drug and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a member of quinazolines, a member of piperidines, an organofluorine compound and an aromatic ketone.
The molecule <smiles>O=C1N2[C@H](C(=O)N3[C@H]1[C@H](OO[C@H]3C)C)CCC2</smiles> is Matsudipeptide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H+].OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(2-). It is a conjugate acid of homoisocitrate(3-). It is also related to or classified as tricarboxylic acid dianion.
The molecule <smiles>[H][C@@]12C[C@]3([H])N([C@H]4C[C@@]5([C@H](OC(C)=O)C14)c1ccccc1N=C35)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)\C2=C\C</smiles> is raucaffricine. Its functional parent is vomilenine. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>C[C@H](CCl)Cl</smiles> is A 1,2-dichloropropane that has R configuration. It is also related to or classified as 1,2-dichloropropane .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1</smiles> is A  cardenolide glycoside that is digitoxin beta-hydroxylated at C-12. A cardiac glycoside extracted from the foxglove plant, Digitalis lanata, it is used to control ventricular rate in atrial fibrillation and in the management of congestive heart failure with atrial fibrillation, but the margin between toxic and therapeutic doses is small. It has the role of anti-arrhythmia drug. It has the role of cardiotonic drug. It has the role of epitope. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is a conjugate acid of digoxin(1-). It is also related to or classified as cardenolide glycoside, steroid saponin.
The molecule <smiles>Nc1c([S@+]([O-])C(F)(F)F)c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N</smiles> is A 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile that has S configuration at the sulfoxide. It is also related to or classified as 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile .
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)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)O</smiles> is an amino octasaccharide comprising four D-GlcNS(6S) residues, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
The molecule <smiles>O=C1N[C@@H](C(=O)N2[C@@]1(O)CCC2)C(C)C</smiles> is Bacillusamide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It is also related to or classified as trisaccharide, raffinose family oligosaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is heptadecanoyl while the 2- and 3-acyl groups are oleoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 53:2.
The molecule <smiles>CC(CCl)Cl</smiles> is A chloroalkane that is propane in which a hydrogen from each of two adjacent carbons has been replaced by chlorines.  It is also related to or classified as chloroalkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>O([C@@H]1C[C@@]2([C@](CC1)([C@@]3([C@@](CC2)([C@@]4([C@]([C@@H](C3)O)([C@H](CC4)C5=CC(O[CH-]5)=O)C)O)[H])[H])C)[H])[C@@H]6O[C@@H]([C@H]([C@H](C6)O)O[C@@H]7O[C@@H]([C@H]([C@H](C7)O)O[C@@H]8O[C@@H]([C@H]([C@H](C8)O)O)C)C)C</smiles> is an organic anion that is the conjugate base of digoxin resulting from the deprotonation of furanone moiety; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>O([C@H]1[C@@H](OC(O)[C@@H]1O)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylarabinose consisting of beta-D-galactopyranose and L-arabinofuranose joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is L-arabinofuranose. It is also related to or classified as glycosylarabinose.
The molecule <smiles>CCCCC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\CCCC(=O)NCCCC(=O)O)OO</smiles> is an N-acyl-amino acid resulting from the formal condensation of the amino group of gamma-aminobutyric acid with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a lipid hydroperoxide and a N-acyl-gamma-aminobutyric acid. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]-gamma-aminobutanoate.
The molecule <smiles>C=1C=C(C=CC1)[C@@H]([C@@H]([NH2+]C)C)O</smiles> is an organic cation obtained by protonation of the secondary amino function of pseudoephedrine. It is a conjugate acid of pseudoephedrine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C\C1=C/CC\C(C)=C\[C@@H](O)[C@@H]([C@H](O)C1)C(=C)C([O-])=O</smiles> is 6alpha,8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C=1(C[C@@H]([NH2+]C)C)C=CC=CC1</smiles> is an organic cation obtained by protonation of the secondary amino function of methamphetamine. It is a conjugate acid of methamphetamine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>S=C=N/C(/C(=O)O[C@H]1[C@@H](O[C@@H]2O[C@H]([C@](O)([C@H](OC(=O)[C@H](CC)C)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is Paulomycin A. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C(CCCCCCC/C=C\CCCCCCCC)(NCCOP(O)(=O)O)=O</smiles> is A N-acylethanolamine phosphate in which the acyl group is specifed as (9Z)-octadec-9-enoyl. It is a lysophosphatidic acid-1 (LPA1) receptor agonist. Its functional parent is oleic acid. It is also related to or classified as N-acylethanolamine phosphate .
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O)[C@@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-alpha-D-glucopyranose and beta-D-mannopyranose residues joined in sequence by a (1->4) glycosidic bond. Its functional parent is beta-D-mannose. Its functional parent is N-acetyl-alpha-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide, glycosylmannose derivative.
The molecule <smiles>[O-]C(=O)COc1cc(NC(=O)c2ccc3c(c2)C(=O)OC32c3cc(Cl)c([O-])cc3Oc3cc([O-])c(Cl)cc23)ccc1N(CC([O-])=O)CC([O-])=O</smiles> is magnesium green(5-). It has the role of fluorochrome. Its functional parent is fluorescein (lactone form). It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>CC1=C(C=C(C=C1)O)CC[C@H]2[C@@H]3CC[C@@H]([C@]3(CCC2=O)C)[C@H](C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA.
The molecule <smiles>C1[C@]2([C@](CC(=CCCC(=C1)C)C)([H])OC(C2=C)=O)[H]</smiles> is A germacranolide isolated from Inula racemosa, Rudbeckia laciniata and Stevia polyphylla. It has the role of plant metabolite. Its functional parent is 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as germacranolide.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1N)CO)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylglucose derivative consisting of beta-D-galactopyranose and 2-amino-2-deoxy-D-glucopyranose residues joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-galactose. Its functional parent is 2-amino-2-deoxy-D-glucopyranose. It is also related to or classified as primary amino compound, glycosylglucose derivative.
The molecule <smiles>C[C@@H]\\1C[C@@H](OC(=O)C[C@@H](NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@H](C/C(=C1)/CO)C)C)C)CC2=C(NC3=CC=CC=C32)Br)C4=CC=C(C=C4)O)C</smiles> is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle, an organobromine compound and a primary alcohol.
The molecule <smiles>CC(=O)NCCCC[C@H](NCc1c(COP(O)(O)=O)cnc(C)c1O)C(O)=O</smiles> is A N(6)-acyl-L-lysine arising from reductive N-alkylation of N(6)-acetyl-L-lysine by pyridoxal-5-phosphate. It has the role of epitope. It has the role of antigen. Its functional parent is pyridoxal. It is a conjugate acid of N(6)-acetyl-N(2)-(5'-phosphonatopyridoxyl)-L-lysinate(2-). It is also related to or classified as N(6)-acyl-L-lysine . It is also related to or classified as organic phosphate.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1[C@@]4(O)[C@](O)([C@H](O)C(C)=C[C@@H]4O[C@H]5O[C@H]([C@@H](O)[C@@H](C5)OC)C)[C@H]([C@H]3O)OC(=O)C)C(O)=C([C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](OC(=O)N)CC8)C)[C@](C7)(O)C)C)C)C=C2</smiles> is Warkmycin CS1.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>CC1=C2C(=C3C=CC(=CC3=N2)OC)C=CN1C</smiles> is a member of the class of beta-carbolines that is 9H-beta-carboline substituted by a methoxy group at position 7 and methyl groups at positions 1 and 2. It is a semisynthetic derivative of harmine and has been shown to exhibit significant anti-HIV activity. It has a role as an anti-HIV agent. It is a member of beta-carbolines, an aromatic ether and a semisynthetic derivative. It derives from a harmine.
The molecule <smiles>O=C1O[C@H](CC=2C1=C(O)C3=C(O)C=C(OC)C=C3C2)C</smiles> is (-)-semivioxanthin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1N[C@H](C(=O)N2[C@]1(OO)CCC2)[C@H](CC)C</smiles> is Matsudipeptide B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)C(O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)COS(O)(=O)=O</smiles> is A disaccharide derivative that is lactose in which the hydroxy group at position 6 of the galactopyranose ring has been converted into the corresponding hydrogen sulfate derivative. Its functional parent is lactose. It is also related to or classified as oligosaccharide sulfate, disaccharide derivative.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C([O-])=O</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of germacra-1(10),4,11(13)-trien-12-oic acid. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>Cl.O[C@](CCN1CCCCC1)(C1CCCC1)c1ccccc1</smiles> is the hydrochloride salt of (R)-cycrimine. It is also related to or classified as cycrimine hydrochloride . It is also related to or classified as hydrochloride.
The molecule <smiles>C=1C=C(C=C2C(=C(NC12)O)CCNC(=O)C)OC</smiles> is A member of the class of hydroxyindoles that is melatonin in which the hydrogen at position 2 of the indole ring has been replaced by a hydroxy group. A predominant hydroxylated melatonin metabolite in plants. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is melatonin. It is also related to or classified as acetamides, tryptamines, hydroxyindoles.
The molecule <smiles>CN[C@@H](C)Cc1ccccc1</smiles> is A member of the class of amphetamines in which the amino group of (S)-amphetamine carries a methyl substituent. It has the role of central nervous system stimulant. It has the role of psychotropic drug. It has the role of xenobiotic. It has the role of neurotoxin. It has the role of environmental contaminant. Its functional parent is (S)-amphetamine. It is also related to or classified as secondary amine . It is also related to or classified as amphetamines.
The molecule <smiles>CC(CCCCCC/C=C\\CCCCCCCC(=O)[O-])O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)O)O)O</smiles> is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466.
The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)C(O)C(O)CNC(=O)C)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-acetamido-6-(3,4-dicarboxybutanoyloxy)-11,16,17,18-tetrahydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C</smiles> is the pyranose form of D-quinovose (6-deoxy-D-glucose) with beta-configuration at the anomeric position. It is also related to or classified as D-quinovose .
The molecule <smiles>[O-][N+](=O)c1cccc2c(cccc12)[N+]([O-])=O</smiles> is A  dinitronaphthalene carrying nitro groups at positions 1 and 5. It has the role of genotoxin. It is also related to or classified as dinitronaphthalene.
The molecule <smiles>C\C1=C/C[C@@H]([C@H](O)C\C(C)=C\CC1)C(=C)C([O-])=O</smiles> is 8beta-hydroxygermacra-1(10),4,11(13)-trien-12-oate. Its functional parent is germacra-1(10),4,11(13)-trien-12-oate. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C(#N)O</smiles> is a one-carbon compound and a pseudohalogen oxoacid. It is a conjugate acid of a cyanate. It is a tautomer of an isocyanic acid.
The molecule <smiles>O=C1OC23C(=O)NC(C2C(C)C4(C(C3C=CCC(C(C(C=C1)C)O)C)O4)C)CC5=CC=CC=C5</smiles> is (4E,10E)-18-benzyl-7-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icosa-4,10-diene-3,20-dione. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[N+]12([C@]3(C[C@H](OC(C(C4=CC=CC=C4)(C5=CC=CC=C5)O)=O)C[C@@]1(CC3)[H])[H])CCCC2</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (1S,3R,5R)-3-hydroxy-8lambda(5)-azaspiro[bicyclo[3.2.1]octane-8,1'-pyrrolidin]-8-ylium. Its chloride salt is used to treat overactive bladder. It has the role of muscarinic antagonist. It has the role of antispasmodic drug. It is also related to or classified as tertiary alcohol . It is also related to or classified as carboxylic ester . It is also related to or classified as quaternary ammonium ion . It is also related to or classified as azabicycloalkane.
The molecule <smiles>S1C=2C(=NC(C)(C)C(C2C)=O)C[C@@]3(C1=C(C(=O)C(C)(C)N3)C)C</smiles> is (+)-xylaridine C. It is also related to or classified as organosulfur heterocyclic compound, organic heteromonocyclic ring.