mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C/C=C\CC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,5Z)-octadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as 4-saturated trans-2-enoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O)O.N.N.[Pt+2]</smiles> is a cisplatin-modified (di)nucleotide in which cisplatin has formed an adduct with two molecules of dGMP. It derives from a 2'-deoxyguanosine 5'-monophosphate.
The molecule <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O</smiles> is A hydroxybenzoquinone in which all four protons of the benzoquinone structure are substituted by hydroxy groups. A systemic keratolytic, it is normally supplied as its hydrate (CHEBI:137471). It has the role of keratolytic drug. It is also related to or classified as hydroxybenzoquinone.
The molecule <smiles>S1S[C@H]2[C@H](O)[C@H]3N4[C@]1(C(=O)N5[C@@H]6[C@@H](O)[C@H]7CC([C@@H]6C[C@]5(C4=O)SS7)=O)C[C@H]3C(C2)=O</smiles> is Epicoccin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cl.[H]C(CCN(C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> is the hydrochloride salt of chlorprothixene. It has the role of geroprotector. It has the role of non-narcotic analgesic. It has the role of sedative. It has the role of dopaminergic antagonist. It has the role of cholinergic antagonist. It has the role of antiemetic. It has the role of first generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>CC[NH3+].C(=O)(C(F)(F)F)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.
The molecule <smiles>OC(=O)CCCCCCNC1c2ccccc2CCc2ccccc12</smiles> is A carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has the role of antidepressant. It has the role of dopamine uptake inhibitor. It is also related to or classified as amino acid, carbocyclic fatty acid, carbotricyclic compound, secondary amino compound.
The molecule <smiles>CCCC1=CC(=C(C=C1)OC2=CC(=CC(=C2O)OC)C(CC)O)OC</smiles> is a member of the class of phenols that is phenol substitutedpby a methoxy group at position 2, a 1-hydroxypropyl group at position 4 and a 2-methoxy-4-propylphenoxy group at position 6 respectively. It is a phenylpropanoid, a secondary alcohol and a member of guaiacols.
The molecule <smiles>[H][C@]1(C[C@]2([H])CC[C@]([H])(C1)N2C)OC(c1ccccc1)c1ccccc1</smiles> is tropane in which a hydrogen at position 3 is substituted by a diphenylmethoxy group (endo-isomer). An acetylcholine receptor antagonist, it is used (particularly as its methanesulphonate salt) in the treatment of Parkinson's disease, and to reduce parkinsonism and akathisia side effects of antipsychotic treatments. It has the role of oneirogen. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of antidyskinesia agent. It is also related to or classified as tertiary amino compound.
The molecule <smiles>C1=CC=C([C@]2(C1=NC=3C(=CC=CC3N2)C(=O)[O-])[H])C(=O)[O-]</smiles> is A dicarboxylic acid dianion obtained by deprotonation of the carboxy groups of (5aS)-5,5a-dihydrophenazine-1,6-dicarboxylic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[H][C@@]1(C[C@H]2[C@@H](C=C)[C@H](O)OC=C2C(=O)OC)[NH2+]CCc2c1[nH]c1ccccc21</smiles> is conjugate acid of strictosidine aglycone arising from deprotonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of strictosidine aglycone. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCOC(=O)[C@@]1(CCC=C[C@H]1NC)C2=CC=CC=C2</smiles> is a ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate that is dextilidine in which one of the methyl groups attached to the nitrogen is replaced by hydrogen. Dextilidine is a prodrug for (1S,2R)-nortilidine, being metabolised to it by the liver. It has a role as a drug metabolite and an opioid analgesic. It is an enantiomer of a (1R,2S)-nortilidine.
The molecule <smiles>C1(=C(C(C(=C(C1=O)O)O)=O)O)O.O.O</smiles> is the hydrate of tetrahydroxy-1,4-benzoquinone. The number of water molecules of crystallization (n) is variable, although most commonly the dihydrate (shown in the diagram) is formed in the solid phase. It is also related to or classified as hydrate.
The molecule <smiles>N[C@@H](C[S-])C([O-])=O</smiles> is the L-enantiomer of cysteinate(2-). It has the role of fundamental metabolite. It is also related to or classified as cysteinate(2-) .
The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)N)C</smiles> is 23-(9-methyl)decanoic acid demalonylazalomycin F4a ester. It is also related to or classified as macrolide .
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O)O</smiles> is a coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has a role as a plant metabolite. It is a conjugate acid of a 4-coumarate.
The molecule <smiles>CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C)C</smiles> is a triterpene consisting of hopane having a C=C double bond at the 21-position. It has a role as a bacterial metabolite. It derives from a hydride of a hopane.
The molecule <smiles>C1[C@@](CN[C@]1([H])C(=O)O)([H])O.C1C[C@@]([H])(C(=O)O)NC1</smiles> is peptide consisting of L-proline compound with (4R)-4-hydroxy-L-proline. It is also related to or classified as Dipeptide (Xaa-Pro) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCC2=CC=CC=C2)O)O</smiles> is an alpha-galactosylceramide in which the nitrogen carries a hexacosanamido group and C-4 carries in addition to a hydroxy function a 4-phenylbutyl group. Essentially a phytosphingosine analogue with a truncated lipid chain terminating in a benzene ring, it has been used in investigations on the binding affinity of glycolipids to CD1d molecules. It derives from an alpha-D-galactose.
The molecule <smiles>N1C(S\C(\C1=O)=C\C2=C(N(C(=C2)C)C3=CN=CC=C3)C)=S</smiles> is A member of the class of thiazolidinone that is rhodanine in which the two methylene hydrogens have been replaced by a 2,5-dimethyl-1-(pyridin-3-yl)-1H-pyrrol-3-yl]methylidene group. A TRPA1 ligand that can be reversibly photoactivated. It has the role of TRPA1 channel agonist. Its functional parent is rhodanine. It is also related to or classified as pyridines, pyrroles, thiazolidinone, olefinic compound.
The molecule <smiles>C[C@H](CCCC(C)(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]\\3[C@@]2(CCC/C3=C\\C=C/4\\C[C@H](CCC4=C)O)C</smiles> is a steroid glucosiduronic acid that is calcidiol in which the hydroxy hydrogen at position 25 has been replaced by a beta-D-glucuronyl residue. It has a role as a human xenobiotic metabolite. It is a beta-D-glucosiduronic acid, a member of D3 vitamins and a steroid glucosiduronic acid. It derives from a calcidiol. It is a conjugate acid of a calcidiol 25-O-(beta-D-glucuronate).
The molecule <smiles>OC[C@@]12OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]2O</smiles> is sedoheptulosan. Its functional parent is beta-D-sedoheptulopyranose. It is also related to or classified as anhydro sugar.
The molecule <smiles>O=C1N(C(=O)C2(NC(=O)N(N=C2N1C)C)C3N=C(N)NC3=O)C</smiles> is 2096A/B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1(O)=C2C(C(C=3C(=CC=CC3OC)C2=O)=O)=C(O)C4=C1[C@H]([C@](C[C@@H]4O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)[NH3+])(CC)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 10-hydroxy-13-deoxycarminomycin(1+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C([C@H](CCSSCC[C@@H](C(=O)[O-])[NH3+])[NH3+])([O-])=O</smiles> is A homocystine zwitterion in which both stereocentres have L configuration. It is also related to or classified as homocystine zwitterion .
The molecule <smiles>CC(=CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)N)C</smiles> is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is a tautomer of a 4-O-dimethylallyl-L-tyrosine zwitterion.
The molecule <smiles>OC1C(Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A pentahydroxyflavanone that is the 2,3-dihydro derivative of quercetin. Its functional parent is quercetin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pentahydroxyflavanone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as 3'-hydroxyflavanones.
The molecule <smiles>Cc1c(Sc2ccccc2)n(COCCO)c(=O)[nH]c1=O</smiles> is A pyrimidone that is thymine which is substituted at positions 1 and 6 by a (2-hydroxyethoxy)methyl group and a phenylsulfanyl group, respectively. It has the role of antiviral drug. It has the role of HIV-1 reverse transcriptase inhibitor. Its functional parent is thymine. It is also related to or classified as primary alcohol . It is also related to or classified as aryl sulfide, pyrimidone.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)[NH3+])O)O</smiles> is a primary ammonium ion resulting from the protonation of the amino group of 3-amino-3-deoxy-D-glucopyranose. It is a primary ammonium ion and an organic cation. It is a conjugate acid of a 3-amino-3-deoxy-D-glucopyranose.
The molecule <smiles>[C@@]1([C@@H]([C@@H](COC(C)=O)O)O)([C@H](NC(=O)C)[C@@H](O)C[C@](O1)(C([O-])=O)OP(=O)([O-])OC[C@H]2O[C@@H](N3C(N=C(C=C3)N)=O)[C@@H]([C@@H]2O)O)[H]</smiles> is CMP-N-beta-acetyl-9-O-acetylneuraminate(2-). Its functional parent is CMP-N-acetyl-beta-neuraminate(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C(=C\CC1OC1CCCCCO)\CCCCCCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 18-hydroxy-12,13-epoxy-(9Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is vernolate.  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, epoxy fatty acid anion.
The molecule <smiles>S1SC(C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Pretrichodermamide A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino nonasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-[beta-D-GlcNAc-(1->6)]-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide, amino nonasaccharide.
The molecule <smiles>[H]C(CC[NH+](C)C)=C1C2=CC(Cl)=CC=C2SC2=C1C=CC=C2</smiles> is A tertiary ammonium ion that is the conjugate acid of chlorprothixene resulting from the protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of chlorprothixene. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C1=CC=C(C(O)=C1O)CCCCCCC/C=C\C/C=C\CCC</smiles> is catechol substituted at position 3 with an (8Z,11Z)-pentadeca-8,11-dien-1-yl group. Stereoisomer of urushiol III (CHEBI:9909) which has (8E,11E) configuration. It has the role of allergen. It is also related to or classified as catechols .
The molecule <smiles>CC(=C)[C@H]1C[C@H]2[C@@H](C[C@]1(C)C=C)OC(=O)C2=C</smiles> is a sesquiterpene lactone that is hexahydro-1-benzofuran-2(3H)-one substituted by a methyl group at position 6, methylene group at position 3, isopropenyl group at position 5 and a vinyl group at position 6. Isolated from Inula helenium and Rudbeckia laciniata, it exhibits antiproliferative activity. It has a role as a metabolite and an antineoplastic agent.
The molecule <smiles>OCC1=NC=CC=N1</smiles> is A member of the class of pyrimidines that is pyrimidine substituted by a hydroxymethyl group at position 2. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as pyrimidines.
The molecule <smiles>[H][C@]12C=C[C@H](OC(C)=O)[C@@H]3Oc4c(OC(C)=O)ccc5C[C@H]1N(C)CC[C@@]23c45</smiles> is A morphinane alkaloid that is morphine bearing two acetyl substituents on the O-3 and O-6 positions. As with other opioids, heroin is used as both an analgesic and a recreational drug. Frequent and regular administration is associated with tolerance and physical dependence, which may develop into addiction. Its use includes treatment for acute pain, such as in severe physical trauma, myocardial infarction, post-surgical pain, and chronic pain, including end-stage cancer and other terminal illnesses. It has the role of opioid analgesic. It has the role of prodrug. It has the role of mu-opioid receptor agonist. Its functional parent is morphine. It is also related to or classified as morphinane alkaloid.
The molecule <smiles>C(C(C(=O)[O-])[NH3+])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianionic form of O-phosphoserine having anionic phosphate and carboxy functions and a protonated amino group. It is a conjugate base of an O-phosphoserine.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is N-acetylneuraminic acid 9-phosphate. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is N-acetylneuraminate. It is also related to or classified as amino sugar phosphate.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]4CO)O[C@@H]5[C@H](O)[C@@H](O)C(O[C@@H]5CO)O)[C@@H]6O[C@@H]([C@@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)CO[C@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]6O)CO[C@H]9OC[C@@H](O)[C@H](O)[C@H]9O</smiles> is A branched nonasaccharide composed from six beta-D-glucosyl and three alpha-D-xylosyl residues. It is also related to or classified as nonasaccharide.
The molecule <smiles>C1(=CC=C(C=C1)C)S(=O)(N(C)CC(=O)N2CCN(CC2)C=3N=CC=CC3)=O</smiles> is A sulfonamide in which the nitrogen carries methyl and 2-oxo-2-[4-(pyridin-2-yl)piperazin-1-yl substituents and the sulfonyl a p-tolyl group. It is also related to or classified as sulfonamide .
The molecule <smiles>S(=O)(=O)(O)N[P@](=O)(N1C(=O)[C@@H](N)CCC1)N</smiles> is Sulphostin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=1(C(CCC(C1C)=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=2C(CCC(C2C)O)(C)C)\C)\C)/C)/C</smiles> is A member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 4'. Its functional parent is echinenone.  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 carotenone.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)O)N</smiles> is a tripeptide formed from L-valine, L-tyrosine and L-valine residues joined in sequence. It has a role as a metabolite.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)\C=C1OC(=O)C(=C/1[O-])c1ccc(O)c(CC=C(C)C)c1</smiles> is conjugate base of aspulvinone H arising from selective deprotonation of the butenolide OH group; major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(C[C@@H]([C@]2(C[C@H](C1)O)[H])O)[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 6alpha-hydroxy-28-norteasterone. It is also related to or classified as a C27-steroid .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytosteroid, 6alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C[C@H](C(=O)[O-])[NH2+]CC(=O)[O-]</smiles> is the conjugate base of N-(carboxymethyl)-D-alanine having anionic carboxy groups and a cationic amino group; major species at pH 7.3. It is a conjugate base of a N-(carboxymethyl)-D-alanine.
The molecule <smiles>[NH3+][C@H](CCl)C([O-])=O</smiles> is zwitterionic form of 3-chloro-D-alanine having an anionic carboxy group and a protonated amino group; major species at pH 7.3.  It is also related to or classified as organochlorine compound . It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1(C(C/C=C\CCCCCO)O1)CCCCCCCC(=O)[O-]</smiles> is an octadecanoid anion that is the conjugate base of 9,10-epoxy-18-hydroxy-(12Z)-octadecenoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. Its functional parent is 9(10)-EpOME(1-).  It is also related to or classified as omega-hydroxy-long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, epoxy fatty acid anion.
The molecule <smiles>[Y+3]</smiles> is yttrium(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as yttrium cation, yttrium molecular entity.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](C)CCCC(C)C</smiles> is the (15Z)-stereoisomer of cholesteryl tetracosenoate. It is also related to or classified as cholesteryl ester .
The molecule <smiles>O=C1C(C2=CC=C(O)C=C2)=COC3=C1C=CC(=C3)O[C@@H]4O[C@H]([C@H](O)[C@H]([C@H]4O)O)C</smiles> is Daidzein 7-alpha-L-rhamnoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles, a macrocycle and a secondary alpha-hydroxy ketone.
The molecule <smiles>COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is an organic cation and a xanthene dye.
The molecule <smiles>C1(=CC=C(C=C1)Cl)S(=O)(N(C)CC(=O)N2CCN(CC2)C(=O)OCC)=O</smiles> is A sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group.  It is also related to or classified as sulfonamide . It is also related to or classified as carbamate ester.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH3+])O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-3-amino-3,6-dideoxy-alpha-D-glucose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-3-amino-3,6-dideoxy-alpha-D-glucose.
The molecule <smiles>O[C@H]1[C@@]2([C@]([C@]3([C@@]([C@](CC3)([C@@H](CC[C@@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)CO)C(O)(C)C)C)[H])(C1)C)C)(CC=C7[C@]2(CC[C@H](O)C7(C)C)[H])[H])C</smiles> is mogroside III-A1. It has the role of plant metabolite. Its functional parent is mogroside IIA.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as mogroside.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@]4([C@@H]([C@H]([C@@H](CC(C)C)O)O)C)[H])[H])C)[H])C</smiles> is 3-dehydro-6-deoxo-28-norteasterone. It is also related to or classified as a C27-steroid .    It is also related to or classified as 3-oxo steroid . It is also related to or classified as phytosteroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>[C@H]1([C@H](O[C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2[C@@H]([C@H]([C@@H](CO2)O)O)O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O</smiles> is A tetrasaccharide composed from two alpha-D-Xyl-(1->6)-beta-D-Glc joined by a (->4)-linkage between the two Glc residues. It is also related to or classified as tetrasaccharide .
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCC(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin Y1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=12C(NC(=NC1NCC(N2)CNC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO)O)O)O)N)=O</smiles> is pteridine coenzyme found in S. solfataricus. It is also related to or classified as pterins.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)(OCC(O)COP(=O)(OC[C@H](OC(=O)CCCCCCC/C=C\\CCCCCCCC)COC(=O)CCCCCCC/C=C\\CCCCCCCC)[O-])[O-]</smiles> is a cardiolipin 72:4(2-) that is the dianion formed from tetraoleoyl cardiolipin by loss of an electron from each of the phospho groups; major species at pH 7.3. It is a conjugate base of a tetraoleyl cardiolipin.
The molecule <smiles>COC1=CC=C(C=C1)C2=C(N=NS2)C3=CC(=C(C=C3O)O)Cl</smiles> is a member of the class of thiadiazoles that is 1,2,3-thiadiazole substituted at positions 4 and 5 by 2,4-dihydroxy-4-chlorophenyl and 4-methoxyphenyl groups respectively. It has a role as a Hsp90 inhibitor. It is a member of thiadiazoles, a member of resorcinols, a member of monochlorobenzenes and a monomethoxybenzene.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCC(=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 A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z)-icosatrienoyl-CoA. It is also related to or classified as 3-substituted propionyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP([O-])(=O)OP([O-])(=O)OCC[NH3+])[C@@H](O)[C@H]2O)c(=O)n1</smiles> is conjugate base of CDP-ethanolamine arising from deprotonation of the phosphate OH 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 organophosphate oxoanion.