mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylxylose consisting of beta-D-glucopyranose and beta-D-xylofuranose residues joined in sequence by a (1->5) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is beta-D-xylofuranose. It is also related to or classified as glycosylxylose.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@@H](OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)CO</smiles> is A glycosyl alditol derivative that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted to the corresponding D-galactopyranosyl derivative.  It is also related to or classified as D-galactoside . It is also related to or classified as partially-defined glycan, acetamides, glycosyl alditol derivative.
The molecule <smiles>C=CCO[C@@]1(C[C@H](C=C(O1)[C@@H](CO)O)O[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O)C(=O)O)C(=O)O</smiles> is a disaccharide derivative consisting of a 3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit joined via an alpha-(2->4)-linkage to a 5,6-dehydro-3-deoxy-alpha-D-manno-oct-2-ulopyranonosyl unit with an O-allyl group at the anomeric centre.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)O[C@@H]4OC)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((2S,5R)-2,5-dimethoxy-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(=O)C([H])=C([H])C([H])=C(O)C(O)=O</smiles> is A muconic semialdehyde having a hydroxy substituent at the 2-position. It is a conjugate acid of 2-hydroxy-6-oxohexa-2,4-dienoate. It is also related to or classified as muconic semialdehyde, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C\C(=C\C(O)=O)C(O)=O</smiles> is A dicarboxylic acid consisting of maleic acid having a methyl substituent at the 2-position. It has the role of human metabolite. Its functional parent is maleic acid. It is a conjugate acid of citraconate(2-). It is also related to or classified as dicarboxylic fatty acid, dicarboxylic acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)O)N</smiles> is a tripeptide composed of two L-alanine units and a glycine joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine and a glycine.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((R)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H]C(=NOC)C(C)C</smiles> is an oxime O-ether that is 2-methylpropan-1-imine substituted by a methoxy group at the nitrogen atom. Its functional parent is 2-methylpropanal oxime. It is also related to or classified as oxime O-ether .
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(O)=O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid. It is also related to or classified as sophorolipid.
The molecule <smiles>C(CC([C@H](C(=O)O)N)O)[C@@H](C(=O)O)N</smiles> is an amino dicarboxylic acid that is meso-2,6-diaminopimelic acid in which a hydrogen at position 3 has been replaced by a hydroxy group. It is a constituent of bacterial cell wall peptidoglycan. It is an amino dicarboxylic acid, a 3-hydroxy carboxylic acid and a non-proteinogenic alpha-amino acid. It derives from a meso-2,6-diaminopimelic acid.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=C[C@@H](OC)OC4=O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C(=O)O)(N)O</smiles> is a hydroxy-amino acid that is glycine substituted by a hydroxy group at the alpha-position. It is a hydroxy-amino acid, a glycine derivative and a hemiaminal.
The molecule <smiles>CC1=C(OC(=O)C(=C1O)OC)C/C=C(\\C)/CCCCCCCCC2=CC=CC=C2</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 3, a hydroxy group at position 4, a methyl group at position 5 and a (2E)-3-methyl-11-phenylundec-2-en-1-yl group at position 6. Isolated from the marine sponge of the genus Plakortis, it exhibits cytotoxicity against human promyeloid leukemic HL-60 cells. It has a role as an antineoplastic agent and an animal metabolite. It is a member of 2-pyranones, an ether and a polyketide.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C</smiles> is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 22 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum and Withania somnifera, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a withanolide, an enone, a delta-lactone, a secondary alcohol, a tertiary alcohol, a 4-hydroxy steroid, a 20-hydroxy steroid, an ergostanoid and an epoxy steroid.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)OC4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-4b,8,8,10a-tetramethyl-1-(2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl)decahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is an amino disaccharide consisting of an alpha-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is alpha-D-glucose. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>OC(CO[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@H]1O)CO)CO</smiles> is A glycosylglycerol that is 1-O-(beta-D-glucosyl)glycerol in which the hydroxy group at position 4 of the glucose ring has been converted to the corresponding beta-D-galactopyranoside. Its functional parent is beta-lactose. It is also related to or classified as glycosylglycerol.
The molecule <smiles>[H]C(=NO)C(C)C</smiles> is an aldoxime derived from 2-methylpropanal. Its functional parent is isobutyraldehyde. It is also related to or classified as aliphatic aldoxime .
The molecule <smiles>CC(C)N=C(N)/N=C(\\N)/NC1=CC=C(C=C1)Cl</smiles> is a biguanide compound which has isopropyl and p-chlorophenyl substituents on the terminal N atoms. A prophylactic antimalarial drug, it works by inhibiting the enzyme dihydrofolate reductase, which is involved in the reproduction of the malaria parasites Plasmodium falciparum and P. vivax within the red blood cells. It has a role as an antimalarial, an antiprotozoal drug and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a member of biguanides and a member of monochlorobenzenes.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCC4=CC(=O)O[C@@H]4O)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is sodium(E)-((1R,4aS,4bS,8aS,10aS)-1-(2-((S)-2-hydroxy-5-oxo-2,5-dihydrofuran-3-yl)ethyl)-4b,8,8,10a-tetramethyldecahydrophenanthren-2(1H,3H,4bH)-ylidene)methyl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, isoleucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, leucyl, and phenylalninamide residues coupled in sequence. It is the major active component of the venom of the hornet Vespa affinis and causes degranulation of mast cells. It exhibits antimicrobial activity against both Gram-positive and -negative bacteria as well as haemolytic activity on chicken, human and sheep erythrocytes. It has a role as an antibacterial agent. It is a member of mastoparans and a peptidyl amide.
The molecule <smiles>[Na+].[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is suvanine's sodium salt. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(C(=C(C=CC1)Cl)C2N(C(CS2)=O)CC3=CN=CC=C3)Cl</smiles> is 2-(2,6-Dichlorophenyl)-3-(3-pyridylmethyl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as dichlorobenzene .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>CN(C)C(N)=N.[H][C@@]12CC[C@]3(C)[C@@H](CCc4ccoc4)\C(CC[C@]3([H])[C@@]1(C)CCCC2(C)C)=C\OS([O-])(=O)=O</smiles> is Suvanine. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(N)C(C)C</smiles> is an alkylamine having isobutyl as the alkyl group. It has been isolated from Sambucus nigra (Elderberry). It has the role of plant metabolite. It is also related to or classified as alkylamines.
The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)[O-])O)O</smiles> is a guanosine 5'-phosphate that consists of guanosine 5'-diphosphate bearing a 7-methyl substituent and having a negatively charged diphosphate group. It is an ammonium betaine and a guanosine 5'-phosphate. It derives from a GDP. It is a conjugate base of a 7-methylguanosine 5'-diphosphate(1+). It is a conjugate acid of a 7-methylguanosine 5'-diphosphate(2-).
The molecule <smiles>[Na+].C[C@@H]1CCC=C(C)[C@@]1(C)CC\C(C)=C\CCC(CCCc1ccoc1)COS([O-])(=O)=O</smiles> is Halisulfate 2. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@]1(CC[C@@]23CO[C@]4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)CO</smiles> is a triterpenoid saponin that is (3beta,16alphaalpha)-13,28-epoxyoleanane-3,16,30-triol with a beta-D-Glcp-(1->2)-[beta-D-Glcp-(1->4)]-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from Ardisia japonica and exhibits anticancer properties. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a secondary alcohol, a trisaccharide derivative and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16,30-triol. It derives from a hydride of an oleanane.
The molecule <smiles>[Na+].[H][C@@]12CC=C(C)[C@H](C[C@@H](OS([O-])(=O)=O)[C@H](C)CCC\C(C)=C/Cc3cc(O)ccc3O)[C@@]1(C)CCCC2(C)C</smiles> is sodium(2R,3R,Z)-9-(2,5-dihydroxyphenyl)-3,7-dimethyl-1-((1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl)non-7-en-2-yl sulfate. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)C([O-])=O</smiles> is A branched, short-chain, saturated fatty acid anion; the conjugate base of isobutyric acid, formed by deprotonation of the carboxylic acid group. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is propionate.  It is also related to or classified as fatty acid anion 4:0 . It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxy group of globostellatic acid D. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>C1=CSC=C1C=O</smiles> is an aldehyde that is thiophene substituted by a formyl group at position 3. It has a role as a metabolite. It is an aldehyde and a member of thiophenes. It derives from a hydride of a thiophene.
The molecule <smiles>CCC(=O)N(CC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-38168. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NC(=O)NC(NC(N)=O)C([O-])=O</smiles> is A monocarboxylic acid anion that is the  conjugate base of allantoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as ureas.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@H]([C@@H]([C@H](O4)CO)O)O</smiles> is a glycosyloxyflavone that is the 3-O-arabinofuranosyl derivative of myricetin. It has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a glycosyloxyflavone, a monosaccharide derivative, a pentahydroxyflavone and an arabinoside. It derives from a myricetin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-[4-(trifluoromethyl)anilino]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@H](O)C(O)[C@H](O)[C@@H]1OC2=C3C(OC(=CC3=O)C4=CC(OC)=C(O)C(OC)=C4)=CC(OC)=C2OC)C</smiles> is 6-Hydroxytricetin 6,7,3',5'-tetramethyl eter 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid C. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)C[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodohydroceramide having a 4-deoxy-alpha-D-xylo-hexopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at positions 1 and 2 are specified as hexadecanoyl, while that at position 3 is specified as octadecanoyl It has a role as a human blood serum metabolite and a Caenorhabditis elegans metabolite. It is a triacylglycerol 50:0 and a triacyl-sn-glycerol.
The molecule <smiles>Nc1ccc(C(O)=O)c(O)c1</smiles> is an aminobenzoic acid that is salicylic acid substituted by an amino group at position 4. It has the role of antitubercular agent. Its functional parent is salicylic acid. It is a conjugate acid of 4-aminosalicylate(1-).  It is also related to or classified as phenols . It is also related to or classified as aminobenzoic acid.
The molecule <smiles>CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)O</smiles> is an ergoline alkaloid comprising 6-methylergoline having additional unsaturation at the 9,10-position and a carboxy group at the 8-position. It derives from a hydride of a 6-methylergoline.
The molecule <smiles>[H][P+]([H])[H]</smiles> is trihydridophosphorus(.1+). It is also related to or classified as phosphorus hydride, inorganic radical cation.
The molecule <smiles>O1[C@@]2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)CO)C=C4)CC3)C)C</smiles> is Blazeispirol E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCOC1=CC=C(C=C1)N2C(S(=O)(=O)C(=CC3=CC(=C(C=C3)OC)O)C2=O)C4=CC(=CC=C4)[N+](=O)[O-]</smiles> is 3-(4-ethoxyphenyl)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-2-(3-nitrophenyl)-1,1-dioxo-1,3-thiazolidin-4-one. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an oxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid B. It is also related to or classified as oxo monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)C[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC</smiles> is A glycodohydroceramide having a 3-deoxy-alpha-D-galactopyranosyl residue at the O-1 position and an hexacosanoyl group attached to the nitrogen. It is also related to or classified as glycodihydroceramide .
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=C(OC)C2O)C=3C=C(OC)C(OC)=C(O)C3</smiles> is 5,3'-Dihydroxy-6,7,4',5'-tetramethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is a phytoceramide in which the ceramide fatty acyl group is specified as 2-hydroxyhexacosanoyl. It is a N-acylphytosphingosine and a secondary carboxamide.
The molecule <smiles>CS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CC=CC=C3F)C4=CC=CC=C4)CO</smiles> is (2-fluorophenyl)-[(2S,3R)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1OC(=C(C)C(=C1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(O)(C)C)C)C)O)C</smiles> is 13-epi-higginsianin C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1(OP(=O)(O)O)[C@H](NC(=O)C)[C@@H](O[C@@H](C(O)=O)C)[C@@H]([C@H](O1)CO)O</smiles> is A member of the class of muramic acids that is N-acetyl-alpha-D-muramic acid in which the anomeric hydroxy hydrogen has been replaced by a phospho group. Its functional parent is N-acetyl-alpha-D-muramic acid. It is a conjugate acid of N-acetyl-alpha-D-muramate 1-phosphate(3-). It is also related to or classified as muramic acids, carbohydrate phosphate.
The molecule <smiles>COC1=C(C=C(C=C1)CS(=O)(=O)/C=C/C2=C(C=C(C=C2OC)OC)OC)NCC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of rigosertib, resulting from the deprotonation of the carboxy group. The major species at pH 7.3. It is a conjugate base of a rigosertib.
The molecule <smiles>c1ncncn1</smiles> is 1,3,5-triazine.  It is also related to or classified as triazine . It is also related to or classified as 1,3,5-triazines.
The molecule <smiles>O=C(NCCC(O)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCC)CC(O)C(N)C(C)C</smiles> is Zeamine I. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is A dioxo monocarboxylic acid anion obtained by the deprotonation of the carboxylic group of globostellatic acid A. It is also related to or classified as dioxo monocarboxylic acid anion.
The molecule <smiles>CCOC1=C(C=CC(=C1)C=NNC(=O)COC2=CC=C(C=C2)Cl)OS(=O)(=O)C3=CC=CC=C3</smiles> is benzenesulfonic acid [4-[[[2-(4-chlorophenoxy)-1-oxoethyl]hydrazinylidene]methyl]-2-ethoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester .
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A glycophytoceramide having an alpha-D-glucopyranosyl residue at the O-1 position and an icosa-11,14-dienoyl group attached to the nitrogen. Its functional parent is alpha-D-glucose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(C=3OC(CCC3C=C2)C4=C(OC5OC(C(O)C(O)C5O)CO)C=C(OC)C=C4)CC=C(C)C)CO</smiles> is 2',7-Dihydroxy-4'-methoxy-8-prenylflavan 2',7-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1CC[NH+](CC1)CCC(C2CC3CC2C=C3)(C4=CC=CC=C4)O.[Cl-]</smiles> is the hydrochloride salt of biperiden. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has a role as a muscarinic antagonist, a parasympatholytic and an antiparkinson drug. It is a hydrochloride, a member of piperidines and a tertiary alcohol. It contains a biperiden.
The molecule <smiles>CCCCC\C=C/C=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,4-cis)-deca-2,4-dienoic acid. Its functional parent is coenzyme A. It is a conjugate acid of (2E,4Z)-deca-2,4-dienoyl-CoA(4-).  It is also related to or classified as (2E,4Z)-dienoyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>C1=CC(=CC=C1N)S(=O)(=O)O</smiles> is an aminobenzenesulfonic acid that is aniline sulfonated at the para-position. It has a role as a xenobiotic metabolite, a xenobiotic, an environmental contaminant and an allergen. It is a conjugate acid of a 4-aminobenzenesulfonate.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O[C@@H]5O[C@@H]([C@@H](O)[C@@]([C@@H]5OC)(O)C)C)C=CC4</smiles> is (7S,9R,1'S,2'S,3'S,4'R,5'R)-andicoquinone C. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>O1C(C2=C(OC)C=CC(OC)=C2)=CC(=O)C=3C1=CC(OC)=CC3O</smiles> is 5-Hydroxy-7,2',5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(Cl)(Cl)Cl)(Cl)Cl</smiles> is a member of the class of chloroethanes that is ethane in which five of the six hydrogens are replaced by chlorines. A non-flammable, high-boiling liquid (b.p. 161-162℃) with relative density 1.67 and an odour resembling that of chloroform, it is used as a solvent for oil and grease, in metal cleaning, and in the separation of coal from impurities. It has a role as a non-polar solvent.
The molecule <smiles>CCC(O)CC\C=C/C=C/C(O)=O</smiles> is A polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer).   It is also related to or classified as medium-chain fatty acid . It is also related to or classified as hydroxy polyunsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.