mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1cc(cc(C)c1Oc1nc(Nc2ccc(cc2)C#N)nc(N)c1Br)C#N</smiles> is an aminopyrimidine that consists of 2,6-diaminopyrimidine bearing a bromo substituent at position 5, a 4-cyano-2,6-dimethylphenoxy substituent at position 4 and having a 4-cyanophenyl substituent attached to the 2-amino group. NNRTI of HIV-1, binds directly to RT and blocks RNA-dependent and DNA-dependent DNA polymerase activities. It has the role of antiviral agent. It has the role of HIV-1 reverse transcriptase inhibitor.  It is also related to or classified as organobromine compound .  It is also related to or classified as dinitrile . It is also related to or classified as aromatic ether, aminopyrimidine.
The molecule <smiles>CC1=CC(=C2C3=C1C(=O)C=C(C3=C(C(=C2O)O)[O-])O)O</smiles> is an organic anion resulting from the deprotonation of the 3-hydroxy group of 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one; major microspecies at pH 7.3. It is a conjugate base of a 2,3,4,7,9-pentahydroxy-6-methyl-1H-phenalen-1-one.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C(=O)CCC2(C)C)C)/C)/C</smiles> is a carotenone that is beta-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates. It has a role as a bacterial metabolite, a marine metabolite, an animal metabolite and a cofactor. It derives from a hydride of a beta-carotene.
The molecule <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1(O)[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> is Pordamacrine A, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)C[NH3+])O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is an organic cation that is the conjugate acid of eribulin, obtained by protonation of the primary amino function. It is a conjugate acid of eribulin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H](CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)CO</smiles> is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 20-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid, a 22-hydroxy steroid and a phytoecdysteroid.
The molecule <smiles>COc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O1</smiles> is A  flavanone glycoside that is  4'-methoxy-5,7-dihydroxyflavanone attached to a neohesperidose (alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranose) residue via a glycosidic linkage. It has been isolated from the fruits of Poncirus trifoliata and exhibits inhibitory activity against liopolysaccharide (LPS)-induced prostaglandin E2 and interleukin-6 (IL-6) production. It has the role of plant metabolite. Its functional parent is 4'-methoxy-5,7-dihydroxyflavanone. It is also related to or classified as 4'-methoxyflavanones . It is also related to or classified as neohesperidoside . It is also related to or classified as monomethoxyflavanone, flavanone glycoside, disaccharide derivative.
The molecule <smiles>[H][C@@]12CC[C@]3([H])O[C@@]([H])(CC[C@@]45C[C@]6([H])O[C@]7([H])[C@@]([H])(O[C@@]8([H])CC[C@]([H])(CC(=O)C[C@]9([H])[C@@H](OC)[C@@H](C[C@H](O)CN)O[C@@]9([H])C[C@@]([H])(O1)C(=C)[C@H](C)C2)O[C@]8([H])[C@]7([H])O4)[C@H]6O5)CC3=C</smiles> is A fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent.   It is also related to or classified as polyether .  It is also related to or classified as macrocycle . It is also related to or classified as polycyclic ether, cyclic ketone, primary amino compound, cyclic ketal.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)CO)CO)O)O</smiles> is a branched amino hexasaccharide comprised of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->3), to the N-acetyl-D-glucosamine residue of which is also linked (1->6) a linear trisaccharide sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl and N-acetyl-D-glucosamine residues linked (2->3) and (1->4). It is a glucosamine oligosaccharide, a galactosamine oligosaccharide and an amino hexasaccharide.
The molecule <smiles>C(C([O-])=O)NC(=N)N</smiles> is A monocarboxylic acid anion that is the conjugate base of guanidinoacetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O[C@@H]([C@H](O)C([O-])=O)C(O)=O</smiles> is D-tartrate(1-). It is a conjugate acid of D-tartrate(2-). It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate .
The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(O)c2cc1O</smiles> is an anthocyanidin cation that is delphinidin carrying methyl substituents at positions 3' and 5'. It has the role of metabolite. It has the role of biological pigment. Its functional parent is delphinidin. It is a conjugate acid of malvidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Pomolic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>[H][C@]12[C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c4ccccc4)C(C)=C([C@@H](OC)C(=O)[C@]1(C)[C@H](C[C@H]1OC[C@@]21OC(C)=O)OC)C3(C)C</smiles> is A tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has the role of antineoplastic agent. It has the role of microtubule-stabilising agent. Its functional parent is 10-deacetylbaccatin III. It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>CC/C=C/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</smiles> is a 2,3-dehydroacyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of pent-2-enoyl-CoA; major species at pH 7.3. It is a conjugate base of a pent-2-enoyl-CoA.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an N-acetyl-alpha-D-galactosaminide having a methyl substituent at the anomeric position. It is also related to or classified as N-acetyl-alpha-D-galactosaminide .
The molecule <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C/C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(E-caffeoyl)-beta-D-glucosyl residue. Its functional parent is trans-caffeic acid. Its functional parent is malvidin. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as anthocyanin cation . It is also related to or classified as polyphenol, aromatic ether, cinnamate ester, monosaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@]([H])(O[C@H]2C[C@@](C)(O)[C@H](OC(=O)c3c(C)ccc(C)c3O)[C@H](C)O2)[C@@H](C)O1)O[C@@H]1C(=O)\C(=C(\C)O)C(=O)[C@@]2(O)C(=O)c3c(O)c4C(=O)C=C(OC)C(=O)c4c(C)c3C[C@@]12O</smiles> is A carbohydrate-containing antibiotic isolated from the culture broth of Streptomyces sp.MK277-AF1. It exhibits potent antibacterial activity against several Gram-positive bacterial strains and is also found to be cytotoxic against a number of tumour cell lines. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. Its functional parent is 3,6-dimethylsalicylic acid. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as glycoside .   It is also related to or classified as enol . It is also related to or classified as phenols . It is also related to or classified as carbohydrate-containing antibiotic, p-quinones, pyrans, carbopolycyclic compound, benzoate ester.
The molecule <smiles>Cc1cn([C@@H]2O[C@H](CO)C=C2)c(=O)[nH]c1=O</smiles> is A nucleoside analogue obtained by formal dehydration across positions 2 and 3 of thymidine. An inhibitor of HIV-1 reverse transcriptase. It has the role of antiviral agent. It has the role of antimetabolite. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. Its functional parent is thymine. It is also related to or classified as dihydrofuran, nucleoside analogue, organic molecular entity.
The molecule <smiles>C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a phytosterol consiting of ergostane having double bonds at the 5,6- and 7,8-positions as well as a 3beta-hydroxy group. It is a 3beta-sterol, an ergostanoid and a member of phytosterols. It derives from a hydride of a 5alpha-ergostane.
The molecule <smiles>C(CC(=O)N[C@@H](CSCCl)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is an S-substituted glutathione that is glutathione in which the mercapto hydrogen has been replaced by a chloromethyl group. It has a role as an alkylating agent, a bacterial xenobiotic metabolite and a mouse metabolite. It is an organochlorine compound and a S-substituted glutathione. It is a conjugate acid of a S-(chloromethyl)glutathione(1-).
The molecule <smiles>OC1CC(O)C(O)C(O)CS(=O)CC(O)C(O)C(O)C(O)C1</smiles> is Polyhydroxylated cyclic sulfoxide. It has the role of metabolite. It is also related to or classified as sulfoxide .
The molecule <smiles>OCC1=CC(=O)C2=C(C)C[C@@H]([C@]3(C(=C)C(=O)O[C@@]3([C@@]12[H])[H])[H])O</smiles> is an azulenofuran that is 3-methylidene-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying additional hydroxy, methyl and hydroxymethyl substituents at positions 4, 6 and 9 respectively (the 3aR,4S,9aS,9bR-diastereomer). Found in chicory. It has the role of sedative. It has the role of antimalarial. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as secondary alcohol .    It is also related to or classified as enone . It is also related to or classified as cyclic terpene ketone, sesquiterpene lactone, azulenofuran.
The molecule <smiles>CC(=C)C(=O)OCCOC(=O)C(=C)C</smiles> is the enoate ester that is the 1,2-bis(methacryloyl) derivative of ethylene glycol. It has a role as a cross-linking reagent, a polymerisation monomer and an allergen. It derives from an ethylene glycol and a methacrylic acid.
The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@@](C)(CC[C@]3(C)CC[C@]12C)C(O)=O</smiles> is Polpunonic acid. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of 18-hydroxyarachidonic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as hydroxy fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>C=C(C(=O)[O-])N</smiles> is the conjugate base of 2-aminoacrylic acid; major species at pH 7.3. It is a conjugate base of a 2-aminoacrylic acid.
The molecule <smiles>FC(F)(F)C1=NC(=C(C=C1)C(=O)NC=2C(F)=CC=CC2)C</smiles> is N-(2-fluorophenyl)-2-methyl-6-(trifluoromethyl)nicotinamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>[H][C@@]1(CC[C@]2(C)[C@]1([H])[C@H](O)C[C@@]1([H])[C@@]2(C)CC[C@@]2([H])C(C)(C)[C@H](O)C[C@@H](O)[C@]12C)[C@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is Polacandrin. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CCC(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O</smiles> is A HETE that consists of arachidonic acid bearing a hydroxy substituent at position 18. Its functional parent is icosa-5,8,11,14-tetraenoic acid. It is a conjugate acid of 18-HETE(1-). It is also related to or classified as HETE.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O[C@H](CO)COP(=O)(O)OCCN</smiles> is a 2-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as linoleoyl. It has a role as a human metabolite. It derives from a linoleic acid. It is a tautomer of a 2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>O=C(N)C(NC(=O)C1=NN(CCCCC(O)=O)C=2C1=CC=CC2)C(C)(C)C</smiles> is Adb-pinaca pentanoic acid metabolite. It is also related to or classified as indazoles, aromatic amide.
The molecule <smiles>N=1C=CC=C(C1O)O</smiles> is A dihydroxypyridine in which the two hydroxy groups are located at positions 2 and 3. It is also related to or classified as dihydroxypyridine.
The molecule <smiles>[H][C@@]12C[C@@H](C)OC(=O)c3c(O)cc(O)c(Cl)c3Cc3ccc(C[C@@]1([H])O2)o3</smiles> is Pochonin G. It has the role of metabolite. It is also related to or classified as macrolide .
The molecule <smiles>Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1</smiles> is A monothioacetal that consists of cytosine having a (2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl moiety attached at position 1. An inhibitor of HIV-1 reverse transcriptase, it is used as an antiviral in the treatment of AIDS and hepatitis B. It has the role of antiviral drug. It has the role of prodrug. It has the role of allergen. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It has the role of anti-HBV agent. Its functional parent is cytosine. It is also related to or classified as primary alcohol .  It is also related to or classified as monothioacetal . It is also related to or classified as oxacycle, nucleoside analogue.
The molecule <smiles>C1=CC(=C(C(=C1)Cl)C#N)Cl</smiles> is a nitrile that is benzonitrile which is substituted by chlorines at positions 2 and 6. A cellulose synthesis inhibitor, it is used as a pre-emergent and early post-emergent herbicide. It has a role as a herbicide, an agrochemical, a cellulose synthesis inhibitor, a xenobiotic and an environmental contaminant. It is a nitrile and a dichlorobenzene. It derives from a benzonitrile.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCC(=O)O</smiles> is an N-acylglycine in which the acyl group is specified as benzoyl. It has a role as a uremic toxin and a human blood serum metabolite. It is a conjugate acid of a N-benzoylglycinate.
The molecule <smiles>[H][C@]1(Cc2cccc(O)c2C(=O)O1)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C</smiles> is A a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as isocoumarins, primary amino compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP(O)(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A maltose phosphate having the phosphate group located at the 1-position. It is a conjugate acid of maltose 1-phosphate(2-). It is also related to or classified as maltose phosphate.
The molecule <smiles>CN1C=NC2=C1C(=O)N(C(=O)N2C)C</smiles> is a trimethylxanthine in which the three methyl groups are located at positions 1, 3, and 7. A purine alkaloid that occurs naturally in tea and coffee. It has a role as a central nervous system stimulant, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor, an adenosine receptor antagonist, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, a ryanodine receptor agonist, a fungal metabolite, an adenosine A2A receptor antagonist, a psychotropic drug, a diuretic, a food additive, an adjuvant, a plant metabolite, an environmental contaminant, a xenobiotic, a human blood serum metabolite, a mouse metabolite and a mutagen. It is a purine alkaloid and a trimethylxanthine.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=CC=C(OC)C=C3)CO</smiles> is Desoxyrhaponticin. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)OCCC#C</smiles> is A beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a but-3-yn-1-yl group. Its functional parent is but-3-yn-1-ol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>Cc1cc(O)c2C(=O)C3=C(C[C@H](O)[C@H](O)[C@@H]3O)C(=O)c2c1</smiles> is A carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent.  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as p-quinones, carbotricyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)OP([O-])([O-])=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of maltose 1-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=CCC1=C(OC2=CC3=C(C=CC(O3)(C)C)C(=C2C1=O)O)C4=C(C=C(C=C4)O)O)C</smiles> is an extended flavonoid that consists of a pyranochromane skeleton that is 2H,6H-pyrano[3,2-g]chromen-6-one substituted by geminal methyl groups at position 2, a 2,4-dihydroxyphenyl group at position 8, a hydroxy group at position 5 and a prenyl group at position 7. Isolated from Morus alba and Morus species it exhibits anti-inflammatory activity. It has a role as an anti-inflammatory agent and a plant metabolite. It is an extended flavonoid, a pyranochromane and a trihydroxyflavone.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO)[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O</smiles> is Leucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(C=1N=NC=2N(N=C(C2)C)C1C)C</smiles> is 1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazin-3-yl)ethan-1-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>[H][C@@]12CCc3cc(C(C)C)c(OC(=O)C=C(C)C)c(O)c3[C@@]1(C)CCC[C@]2(C)COC(=O)c1ccc(O)c(O)c1</smiles> is Plectranthol B. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> is the alpha-amino acid ester that is the phenyl ester of N-formylated L-norleucine. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 26-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>CC(C)c1cc2C=C[C@@]3(C)C(=CCC[C@]3(C)COC(=O)c3ccc(O)c(O)c3)c2c(O)c1O</smiles> is Plectranthol A. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CSCC[C@H](NC=O)C(=O)Oc1ccccc1</smiles> is the alpha-amino acid ester that is the phenyl ester of N-formylated L-methionine. It is also related to or classified as alpha-amino acid ester . It is also related to or classified as L-methionine derivative.
The molecule <smiles>CCCCCCCCCCCCC(C)(C(CC(=O)O)O)O</smiles> is a dihydroxy monocarboxylic acid that consists of palmitic acid bearing two hydroxy substituents at positions 3 and 4 and a methyl substituent at position 4. It is a branched-chain fatty acid, a long-chain fatty acid, a 3-hydroxy fatty acid and a dihydroxy monocarboxylic acid. It derives from a hexadecanoic acid.
The molecule <smiles>[H+].O[C@@H]([C@@H](O)C([O-])=O)C([O-])=O</smiles> is meso-tartrate(1-). It is a conjugate acid of meso-tartrate(2-). It is also related to or classified as 3-carboxy-2,3-dihydroxypropanoate .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@]([H])(O[C@H]2[C@@H](O)C[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])C[C@H](O)[C@]35OC(=O)[C@@]6(CCC(C)(C)C[C@@]36[H])[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@@H]1O</smiles> is Platycodon saponin 2. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]1C(C)=C[C@H](O)CC1(C)C</smiles> is A tunaxanthin that consists of epsilon,epsilon-carotene bearing hydroxy substituents at positions 3 and 3' (the 3S,3'S,6S,6'S-diastereomer). It is also related to or classified as tunaxanthin .
The molecule <smiles>C(CS(=O)[O-])[NH+]=C(N)N</smiles> is zwitterionic form of hypotaurocyamine having an anionic sulfinate group and a protonated guanidino group; major species at pH 7.3. It is a tautomer of a hypotaurocyamine.
The molecule <smiles>OCCC#C</smiles> is A terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as butyn-1-ols.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@@H](O)C[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C[C@H](O)[C@]24OC(=O)[C@@]5(CCC(C)(C)C[C@@]25[H])[C@H](O)C[C@@]34C)C1(CO)CO</smiles> is Platycodon saponin 1. It has the role of metabolite. It is also related to or classified as triterpenoid saponin.
The molecule <smiles>CC(C)Nc1ccc(Nc2ccccc2)cc1</smiles> is the N-substituted diamine that is 1,4-phenylenediamine substituted at one N with an isopropyl group and at the other with a phenyl group. It has the role of antioxidant. It has the role of allergen. It is also related to or classified as N-substituted diamine.