mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>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 tetraanion of crotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H]C(=O)C1=CC(OC)=C(OC(=O)CCCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)C=C1</smiles> is A diester that is pentanedioic acid in which the carboxy groups are replaced by (4-formyl-2-methoxyphenoxy)carbonyl and {[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl groups. It has the role of flavouring agent. Its functional parent is (-)-menthol.   It is also related to or classified as diester . It is also related to or classified as benzaldehydes, monomethoxybenzene.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA(4-).
The molecule <smiles>[O-][Re](=O)(=O)=O</smiles> is tetraoxorhenate(1-). It is also related to or classified as rhenium oxoanion, monovalent inorganic anion.
The molecule <smiles>C1CC1CC(=O)N2[C@@H]([C@H](C23CN(C3)C(=O)C4=CC=NC=C4)C5=CC=CC=C5)CO</smiles> is 2-cyclopropyl-1-[(2S,3R)-2-(hydroxymethyl)-6-[oxo(pyridin-4-yl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-1-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCC1=NC=CC=C1</smiles> is A member of the class of pyridines that is pyridine carrying a hexyl substituent at position 2. It has the role of flavouring agent. It is also related to or classified as pyridines.
The molecule <smiles>C(C(=O)[C@@H](C(=O)[O-])O)OP(=O)([O-])[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid; major species at pH 7.3. It is a hydroxy monocarboxylic acid anion, an organophosphate oxoanion and a 3-oxo monocarboxylic acid anion. It is a conjugate base of a (S)-2-hydroxy-3-oxo-4-(phosphonooxy)butanoic acid. It is an enantiomer of a (R)-2-hydroxy-3-oxo-4-(phosphonatooxy)butanoate(3-).
The molecule <smiles>CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC=CC=N3)O</smiles> is 2-[(3R,6aR,8S,10aR)-3-hydroxy-1-[oxo(2-pyridinyl)methyl]-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-propylacetamide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>Br.CN(C)CCC[C@]1(OCc2cc(ccc12)C#N)c1ccc(F)cc1</smiles> is A 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has the role of antidepressant. It has the role of serotonin uptake inhibitor. It is also related to or classified as 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide.
The molecule <smiles>CCCCCCCCC\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 tetraanion of trans-dodec-2-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>[H]C(=O)CCCCCC\C=C/C</smiles> is an 8-decenal in which the double bond has Z configuration. It has the role of flavouring agent. It is also related to or classified as 8-decenal .
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a CDP-diacylglycerol(2-) obtained by deprotonation of the diphosphate OH groups of CDP-1,2-diarachidonoyl-sn-glycerol; major species at pH 7.3. It is a conjugate base of a CDP-1,2-diarachidonoyl-sn-glycerol.
The molecule <smiles>[O-][Re]([O-])(=O)=O</smiles> is tetraoxorhenate(2-). It is also related to or classified as rhenium oxoanion, divalent inorganic anion.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6R,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCC(O)CC([O-])=O</smiles> is A 3-hydroxy fatty acid anion that is the conjugate base of 3-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is hexadecanoate. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as 3-hydroxy fatty acid anion .
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@@H](C2)[C@H]([C@H]3CO)C4=CC=C(C=C4)C#CCN(C)C</smiles> is [(8R,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCN(C[C@H]1[C@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)S(=O)(=O)C</smiles> is N-ethyl-N-[[(2R,3R,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]methanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=O)CCCCCCC([H])=C([H])C</smiles> is A decenal in which the C=C bond is located at the 8-9 position. It is also related to or classified as decenals.
The molecule <smiles>[H]C12C(=O)CC3(C)C(C(=O)C)CCC3([H])C2([H])CCC4([H])CC(=O)CCC14C</smiles> is A C21-steroid that is 5alpha-pregnane substituted by oxo groups at positions 3, 11 and 20. It is a metabolite of progesterone. It is also related to or classified as 3-oxo-5alpha-steroid .  It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>CC/C=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O</smiles> is a cephalosporin compound having (carbamoyloxy)methyl and N-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)pent-2-enoyl]amino side-groups. It is used (generally as the corresponnding pivaloyloxymethyl ester prodrug) as an oral antibacterial. It has a role as an antibacterial drug. It is a cephalosporin, a carboxylic acid, a carbamate ester, an enamide, a member of 1,3-thiazoles and a secondary carboxamide.
The molecule <smiles>[H][C@@]1(CCCC=C1)[C@H](O)[C@@]12NC(=O)[C@H](CCCl)[C@]1(C)OC2=O</smiles> is A salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has the role of antineoplastic agent. It has the role of proteasome inhibitor.  It is also related to or classified as organochlorine compound . It is also related to or classified as salinosporamide . It is also related to or classified as organic heterobicyclic compound, beta-lactone, gamma-lactam.
The molecule <smiles>OC[C@H]1OC(NC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an N-D-glucosylarylamine that is D-glucopyranose in which the hydroxy group at position 1 is replaced by an anilino group. It is also related to or classified as N-D-glucosylarylamine . It is also related to or classified as substituted aniline.
The molecule <smiles>C=1C2=C(C(=C(C1)C(CCCC)=O)CO)O[C@H](C2)C(C)(C)O</smiles> is (2R)-annullatin F. Its functional parent is (2R,9S)-annullatin H. It is also related to or classified as 1-benzofurans.
The molecule <smiles>CC/C=C\\C/C=C\\CCCOS(=O)(=O)[O-]</smiles> is an organosulfate oxoanion that is the conjugate base of (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a (4Z,7Z)-deca-4,7-dien-1-yl hydrogen sulfate.
The molecule <smiles>C=1C=C(C(=C(C1)[C@H](CCCC)O)CO)O</smiles> is (8S)-annullatin E. Its functional parent is 2-hydroxymethyl-3-pentylphenol. It is also related to or classified as phenols .
The molecule <smiles>[Tb+3]</smiles> is terbium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as terbium molecular entity.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is a conjugate base of an adipoyl-CoA.
The molecule <smiles>OC(=O)CC(=CC(O)=O)C(O)=O</smiles> is A tricarboxylic acid that is prop-1-ene substituted by carboxy groups at positions 1, 2 and 3. It is a conjugate acid of aconitate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>[Cd]</smiles> is an element in the zinc group of the periodic table with atomic number 48, atomic mass 112, M.P. 321degreeC, and B.P. 765degreeC). An odourless, tasteless, and highly poisonous soft, ductile, lustrous metal with electropositive properties. It has eight stable isotopes: (106)Cd, (108)Cd,(110)Cd, (111)Cd, (112)Cd, (113)Cd, (114)Cd and (116)Cd, with (112)Cd and (114)Cd being the most common. It is also related to or classified as cadmium molecular entity.
The molecule <smiles>CCCCCC1=C(CO)C(O)=CC=C1</smiles> is A member of the class of phenols that is phenol substituted by hydroxymethyl and pentyl groups at positions 2 and 3, respectively. It has the role of fungal metabolite.  It is also related to or classified as phenols . It is also related to or classified as aromatic primary alcohol . It is also related to or classified as benzyl alcohols.
The molecule <smiles>C[NH+](C)CCCOC1=NN(C2=CC=CC=C21)CC3=CC=CC=C3</smiles> is an organic cation obtained by protonation of the tertiary amino group of benzydamine. It is the major microspecies at pH 7.3 of benzydamine, which is a locally-acting nonsteroidal anti-inflammatory drug with additional local anaesthetic and analgesic properties. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a benzydamine.
The molecule <smiles>CCC1=CSC(=N1)N2[C@H]([C@H]([C@@H]2CO)C3=CC=C(C=C3)C=CC)CNC(C)C</smiles> is LSM-37591. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1cc(O)c(C(CO)C(O)C=O)c2oc(=O)c3C(=O)CCc3c12</smiles> is 1,2,3,4-Tetrahydro-alpha,7-dihydroxy-beta-(hydroxymethyl)-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-propanal. It is a conjugate acid of aflatoxin B1 C(8)-monoaldehyde(1-). It is also related to or classified as coumarins.
The molecule <smiles>CN(C/C=C/C(=O)NC1=C(C=C2N=CN=C(C2=C1)NC3=CC(=C(C=C3)F)Cl)O[C@@H]4COCC4)C.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It contains an afatinib.
The molecule <smiles>[NH2+]1[C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC</smiles> is an organic cation that is the conjugate acid of (S)-tetrahydropapaverine, obtained by protonation of the secondary amino group; major species at pH 7.3. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC=C(C=C1)S/C(=C(/C(=C(/SC2=CC=CC=C2)\\N)/C#N)\\C#N)/N</smiles> is a dinitrile that is succinonitrile in which the methylene hydrogens at positions 2 and 3 are substituted by amino(phenylsulfanyl)methylidene groups. It acts as an inhibitor of MEK (mitogen activated protein kinase kinase). It has a role as a protein kinase inhibitor. It is a dinitrile, an enamine and an aryl sulfide. It derives from a hydride of a buta-1,3-diene.
The molecule <smiles>[Ba+]</smiles> is barium(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as barium cation.
The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an organic cation that is the conjugate acid of (S)-laudanosine, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of Laudanosine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1OC2=C(O1)C3=C(C=C2)C(=O)C4=NC=CC5=CC6=C(C3=C54)OCO6</smiles> is an oxoaporphine alkaloid isolated from Hernandia ovigera and Lindera chunii and has been shown exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an organic heterohexacyclic compound, an oxacycle, a cyclic ketone and an oxoaporphine alkaloid.
The molecule <smiles>C(=O)([C@@H]([NH3+])CCCCNOC(=O)[C@H](CCC([O-])=O)[NH3+])[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is L-glutamate(1-). Its functional parent is N(6)-hydroxy-L-lysine zwitterion. It is also related to or classified as zwitterion .
The molecule <smiles>C(CCC(=O)O)C[C@H](CCS)S</smiles> is the (R)-enantiomer and bioactive form of dihydrolipoic acid. It is a conjugate acid of a (R)-dihydrolipoate. It is an enantiomer of a (S)-dihydrolipoic acid.
The molecule <smiles>NCCC\C=N\CCCN</smiles> is N-[(E)-4-aminobutylidene]propane-1,3-diamine. Its functional parent is spermidine. It is also related to or classified as imine .
The molecule <smiles>[NH3+]CC(=O)NCC(=O)NCC([O-])=O</smiles> is A tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Gly. Major microspecies at pH 7.3. It is also related to or classified as tripeptide zwitterion .
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)CC(O)=O</smiles> is (R)-3-hydroxypalmitic acid. It is also related to or classified as 3-hydroxypalmitic acid . It is also related to or classified as (3R)-3-hydroxy fatty acid .
The molecule <smiles>CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=C(C=C3)CCCCCC(=O)O)C(=O)O)Cl</smiles> is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by substitution at position 4 of the phenyl ring with a 5-carboxypentyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound, a phenylalanine derivative and a diastereoisomeric mixture. It derives from an ochratoxin A.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-37557. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]\C(C)=C/C(O)=O</smiles> is A but-2-enoic acid with a trans- double bond at C-2. It has been isolated from Daucus carota. It has the role of plant metabolite. It is a conjugate acid of crotonate. It is also related to or classified as 2-butenoic acid .
The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C(N[C@@H](C([O-])=O)C)=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-pentapeptide; major species at pH 7.3. It is also related to or classified as peptide anion, carbohydrate acid derivative anion.
The molecule <smiles>[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2.C(=C\\C(=O)[O-])\\C(=O)[O-].C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a maleate salt obtained by reaction of N-methylquipazine with two equivalents of maleic acid. A 5-HT3 agonist. Has almost the same affinity for 5-HT3 sites as quipazine but unlike the latter, does not bind to 5-HT1B sites. It has a role as a prodrug and a serotonergic agonist. It contains a N-methylquipazine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5CC5</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,9S,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C([O-])=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising from deprotonation of the carboxy groups and protonation of the amino group of GlcNAc-1,6-anhMurNAc-tripeptide; major species at pH 7.3. It is also related to or classified as peptide anion, carbohydrate acid derivative anion.
The molecule <smiles>C1=C(C(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)N)F</smiles> is a 5-fluorocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
The molecule <smiles>[Zn-]</smiles> is zincide.  It is also related to or classified as monoatomic monoanion . It is also related to or classified as zinc ion.
The molecule <smiles>CC(C)Nc1nc(O)nc(O)n1</smiles> is A dihydroxy-1,3,5-triazine consisting of ammelide bearing an N-isopropyl substituent. Its functional parent is ammelide. It is also related to or classified as monoamino-1,3,5-triazine, dihydroxy-1,3,5-triazine.
The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1cc(O)c(O)c(O)c1</smiles> is the (2S)-enantiomer of dihydrotricetin. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as dihydrotricetin .
The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C([O-])=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A carbohydrate acid derivative anion arising  from deprotonation of the carboxy group of GlcNAc-1,6-anhMurNAc; major species at pH 7.3. It is also related to or classified as disaccharide . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) glycosidic bonds.
The molecule <smiles>[Zn+]</smiles> is zinc(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as zinc cation.
The molecule <smiles>CC1=C2C=CC=C(C2=C(C3=C1C[C@H]4[C@@H](C(=O)C(=C([C@]4(C3=O)O)[O-])C(=O)N)[NH2+]C)O)O</smiles> is a zwtterion obtained by transfer of a proton from the 2-hydroxy to the secondary amino group of desmethylanhydrotetracycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a tautomer of a desmethylanhydrotetracycline.
The molecule <smiles>O1C[C@@H]2[C@H]([C@@H]([C@H]([C@H]1O2)NC(C)=O)O[C@@H](C(N[C@H](C(N[C@H](CCC(N[C@@H](CCC[C@H](C(=O)[O-])[NH3+])C(N[C@@H](C([O-])=O)C)=O)=O)C(=O)[O-])=O)C)=O)C)O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)[H]</smiles> is A glycopeptide anion that is the conjugate base of tat-BP, arising from deprotonation of the three carboxy groups and protonation of the amino group; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=C(C=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide consisting of L-tyrosine substituted on nitrogen and oxygen by 2,4-dinitrophenyl groups and connected to L-glutamine via a peptide bond. It has a role as an epitope. It contains a 2,4-dinitrophenyl group.
The molecule <smiles>NCCCNC\C=C/CN</smiles> is an N-(3-aminopropyl)but-2-ene-1,4-diamine having a cis-double bond. It is also related to or classified as N-(3-aminopropyl)but-2-ene-1,4-diamine .
The molecule <smiles>CCCCCCCCCCCCC\C=C\C([O-])=O</smiles> is A straight-chain unsaturated fatty acid anion that is the conjugate base of (E)-hexadec-2-enoic acid, obtained by deprotonation of the carboxy group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, straight-chain fatty acid anion.
The molecule <smiles>COc1cc(O)c(C(C=O)C(O)CO)c2oc(=O)c3C(=O)CCc3c12</smiles> is alpha-(1,2-Dihydroxyethyl)-1,2,3,4-tetrahydro-7-hydroxy-9-methoxy-3,4-dioxocyclopenta[c][1]benzopyran-6-acetaldehyde. It is a conjugate acid of aflatoxin B1 C(6a)-monoaldehyde(1-). It is also related to or classified as coumarins.
The molecule <smiles>[NH3+][C@@H](C([O-])=O)CCC(N[C@@H](CCC[C@@H]([NH3+])C([O-])=O)C([O-])=O)=O</smiles> is A peptide anion that is the conjugate base of gamma-D-glutamyl-meso-diaminopimelic acid, arising from deprotonation of the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CCCCCCC(=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 medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of heptanoic acid. It derives from a coenzyme A and a heptanoic acid. It is a conjugate acid of a heptanoyl-CoA(4-).
The molecule <smiles>C[C@@H]1C(=O)N(C[C@@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N1C)OC)C</smiles> is LSM-37601. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC=C=C=C1</smiles> is A cycloalkatriene that is cyclohexane carrying three double bonds at positions 1, 2 and 3. It is a highly strained isomer of benzene. It is also related to or classified as cycloalkatriene .
The molecule <smiles>C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N</smiles> is a member of the class of triazoles that is 1-chloro-4-(3-phenylpropyl)benzene substituted at position 3 of the propyl moiety by cyano and 1,2,4-triazol-1-ylmethyl groups. It is a member of triazoles, a nitrile and a member of monochlorobenzenes.
The molecule <smiles>[H][C@]12CCCN1C(=O)[C@H](CCCCCC(=O)C1CO1)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC2=O</smiles> is A homodetic cyclic tetrapeptide made up from L-alanyl, D-alanyl, L-prolyl and 2-amino-8-oxo-9,10-epoxydecanoyl residues. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of phytotoxin. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor.  It is also related to or classified as tetrapeptide . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the amino group of sphingosine is substituted by a pentadecanoyl group. It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 33:1. It derives from a pentadecanoic acid.