mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-benzamido-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NC1=CN=C(C(=C1)NC=2N=CC=C(N2)C3=CN=CC=C3)C)C4=CC=C(C(=C4)C(F)(F)F)CN5CCN(C)CC5</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoic acid with the amino group of 2-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]pyridine-3,5-diamine. It is an inhibitor of the non-receptor tyrosine kinase Bcr-Abl (IC50 = 1.2 nM) and has been approved in China for the treatment of chronic myeloid leukaemia. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, aminopyridine, aminopyrimidine, N-methylpiperazine, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C)C(CCCNCCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC</smiles> is a secondary amino compound that is 3,4-dimethoxyphenylethylamine in which one of the hydrogens attached to the nitrogen has been replaced by a 4-cyano-4-(3,4-dimethoxyphenyl)-5-methylhexyl group. It is an aromatic ether, a nitrile, a polyether and a secondary amino compound.
The molecule <smiles>C1=CC=C(C=C1)C(=O)NCCCC[NH+]=C(N)N</smiles> is the conjugate acid of benzoylagmatine arising from protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of a benzoylagmatine.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)OO[C@@]11[C@@]([H])(CC[C@H]2C)[C@@H](C)[C@@H](OC)O[C@]1([H])O3</smiles> is an artemisinin derivative that is artemisinin in which the lactone has been converted to the corresponding lactol methyl ether. It is used in combination with lumefantrine as an antimalarial for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial. It is also related to or classified as sesquiterpenoid, cyclic acetal, artemisinin derivative, semisynthetic derivative, organic peroxide.
The molecule <smiles>CC(C)C(C)O</smiles> is a secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has a role as a polar solvent and a plant metabolite. It derives from a hydride of an isopentane.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)SC(=NOS(O)(=O)=O)CC(C=C)O</smiles> is A hydroxy-alkenylglucosinolic acid in which a 3-hydroxybut-1-en-4-yl group is attached to the carbon of the oxime sulfate moiety. Its functional parent is gluconapin. It is a conjugate acid of xi-progoitrin(1-). It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-alkenylglucosinolic acid.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H](C[C@@H]([C@H](O2)CO)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)N)O)O)N</smiles> is a member of the class of lividomycins that is lividomycin B in which position 4 of the diamino-L-idopyranosyl moiety has been converted into its alpha-D-mannopyranoside. It has a role as a metabolite. It derives from a paromomycin and a lividomycin B.
The molecule <smiles>O[C@H]1C=C[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A conduritol in which the hydroxy groups at positions 2, 3, and 4 are in a trans,trans,cis- relationship to that at position 1. It has the role of metabolite. It is also related to or classified as conduritol .
The molecule <smiles>Nc1nc(\C=C\CNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1</smiles> is Oroidine. It has the role of metabolite. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrroles.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4C)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C31H43NO10 that is isolated from several Aconitum species. It has the role of antiinfective agent. It has the role of analgesic. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, tetrol, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>CCCCNC(=O)[C@H](CS)NC(=O)/C(=N\\OC)/C1=CSC(=N1)N</smiles> is an amino acid amide that is a carboxamide obtained by formal condensation between N-butyl-L-cysteinamide and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetic acid. It is a member of 1,3-thiazoles, an oxime O-ether, an amino acid amide and a L-cysteine derivative.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]4CO)O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]4CO)[C@@H](O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a tridecasaccharide derivative in which two pentasaccharide branches, each formed from N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannose, are linked (1->3) and (1->6) to the mannose residue of a trisaccharide chain consisting of mannose and two N-acetylglucosamine residues all linked beta(1->4) with a beta-configuration of the anomeric carbon of the N-acetylglucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=C)[C@H]1Cc2c(O1)cc1occ(-c3ccc(O)cc3)c(=O)c1c2O</smiles> is Licoagroisoflavone. It has the role of metabolite. It is also related to or classified as isoflavanones .
The molecule <smiles>OC(=O)CNC(=O)C(O)=O</smiles> is an amino dicarboxylic acid that is iminodiacetic acid with an oxo substituent. It is used as an inhibitor of alpha-ketoglutarate dependent (EC 1.14.11.*) enzymes. It has the role of EC 1.14.11.* (oxidoreductase acting on paired donors, 2-oxoglutarate as one donor, incorporating 1 atom each of oxygen into both donors) inhibitor. It is also related to or classified as N-acylglycine . It is also related to or classified as amino dicarboxylic acid.
The molecule <smiles>COC(=O)CC(=O)C(=O)[O-]</smiles> is conjugate base of oxaloacetic acid 4-methyl ester; major species at pH 7.3. It is a conjugate base of an oxaloacetic acid 4-methyl ester.
The molecule <smiles>C(C(C(=O)[O-])N)[Se]</smiles> is an alpha-amino-acid anion. It is a conjugate base of a selenocysteine. It is a conjugate acid of a selenocysteinate(2-).
The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C</smiles> is A 3-oxo Delta(4)-steroid that is pregna-4,6-diene-3,20-dione substituted by a methyl group at position 6 and a hydroxy group at position 17. It has the role of antineoplastic agent. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of appetite enhancer. It has the role of progestin. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>COc1cc2occ(-c3ccc(O)cc3)c(=O)c2c(O)c1OC</smiles> is A  methoxyisoflavone that is tectorigenin in which the hydroxy group at position 7 has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite. Its functional parent is tectorigenin. It is also related to or classified as 7-methoxyisoflavones . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>CCNC1=NC(=NC(=N1)SC)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a methylthio group at position 6. It has a role as a herbicide. It is a diamino-1,3,5-triazine and a methylthio-1,3,5-triazine.
The molecule <smiles>CCCOC(=O)CCC1=CC(=C(C=C1)O)OC</smiles> is a carboxylic ester that is the propyl ester of dihydroferulic acid. It is a carboxylic ester, an aromatic ester and a member of phenols. It derives from a 3-phenylpropionic acid.
The molecule <smiles>C[N+]1(CCCC(C1)NC(=O)CCCC(O)=O)Cc1ccc(cc1)C(=O)NCCO</smiles> is A piperidinium ion that is benzamide substituted on nitrogen by a 2-hydroxyethyl group and at the 4-position by a [3-(4-carboxybutanamido)-N-methylpiperidinio]methyl group. It has the role of hapten. It is also related to or classified as quaternary ammonium ion . It is also related to or classified as piperidinium ion.
The molecule <smiles>COc1cc(ccc1O)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite. Its functional parent is orobol. It is also related to or classified as hydroxyisoflavone, methoxyisoflavone.
The molecule <smiles>[O-][V](=O)=O</smiles> is a vanadium oxoanion in which a central vanadium is divalently bound to two oxygens and monovalently bound to a hydroxide.
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C/C(=C/O)/C(=O)O4)C)O</smiles> is a naphthochromene that is hexadecahydro-2H-naphtho[2,1-f]chromen-2-one which is substituted at position 3 by a hydroxymethylene group, at position 8 by a hydroxy group, and at positions 10a and 12a by methyl groups. It is a delta-lactone, a secondary alcohol, a naphthochromene and an oxo seco-steroid.
The molecule <smiles>OC1C=CC(O)C(O)C1O</smiles> is A tetrol that is cyclohexene in which a hydrogen attached to each of the carbons at positions 3, 4, 5, and 6 is replaced by a hydroxy group. The group consists of six possible diastereoisomers, known as conduritols A to F, some of which can exist as two distinct enantiomers. It is also related to or classified as cyclitol .  It is also related to or classified as secondary alcohol . It is also related to or classified as tetrol.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a alpha-L-rhamnosyl residue at position 7 via a glycosidic linkage. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite. Its functional parent is luteolin.  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, monosaccharide derivative.
The molecule <smiles>C(CNC(CO)(CO)CO)CNC(CO)(CO)CO</smiles> is a water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 ℃. It has a role as a buffer. It derives from a member of tris.
The molecule <smiles>COP(=O)(O)OCCN=C(N)NP(=O)(O)O</smiles> is a member of guanidinoethyl methyl phosphates. It is a conjugate acid of a N'-phosphonatoguanidinoethyl methyl phosphate(2-).
The molecule <smiles>[Cl-].C[N+]1(CCCCC1)Cc1ccc(cc1)C(=O)NCCO</smiles> is an organic chloride salt in which the cationic component is 1-{4-[(2-hydroxyethyl)carbamoyl]benzyl}-1-methylpiperidinium. It is also related to or classified as organic chloride salt.
The molecule <smiles>CC(=C)C1Cc2c(O1)cc1oc3oc4cc(O)ccc4c3c(=O)c1c2O</smiles> is Lachnoisoflavones B. It has the role of metabolite. It is also related to or classified as isoflavanones .
The molecule <smiles>C[C@]12CCC(C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)C</smiles> is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N</smiles> is a dipeptide formed from two L-isoleucine residues. It has a role as a Mycoplasma genitalium metabolite and a human metabolite. It derives from a L-isoleucine.
The molecule <smiles>[NH3+][C@@H]1C[C@H]([NH3+])[C@@H](O[C@H]2O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is an organic cation obtained by protonation of the two amino groups of 2'-deamino-2'-hydroxy-6'-dehydroparomamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxy-6'-dehydroparomamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC(=C)C1Cc2c(O)cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O1</smiles> is Lachnoisoflavones A, (rac)-. It has the role of metabolite. It is also related to or classified as isoflavanones .
The molecule <smiles>CN1CC2=C3C(=CC(=C2C4=C1C5=CC6=C(C=C5C=C4)OCO6)OC)OCO3</smiles> is a benzophenanthridine alkaloid that is dihydrosanguinarine bearing a methoxy substituent at position 10. It has a role as a metabolite. It derives from a dihydrosanguinarine.
The molecule <smiles>O1[C@@H]([C@@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@@H](NC(=O)C)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)CO)[C@@H](O)CO)CO</smiles> is an amino tetrasaccharide that is 3-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-galactitol in which the hydroxy groups at positions 3 and 4 of the acetaminoglucopyranosyl moiety has been glycosylated by D-galactopyranosyl and L-fucosyl groups, respectively. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>[NH3+]C[C@H]1O[C@H](O[C@@H]2[C@@H]([NH3+])C[C@@H]([NH3+])[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an organic cation obtained by protonation of the three amino groups of 2'-deamino-2'-hydroxyneamine; major species at pH 7.3. It is a conjugate acid of 2'-deamino-2'-hydroxyneamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>[H][C@@]1(CC(C)=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1)[C@@H](CO)[C@@]1([H])CC[C@@]2([H])[C@]3([H])CC=C4CC=CC(=O)[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C</smiles> is Dinoxin B. It has the role of metabolite. It is also related to or classified as withanolide.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(=O)CCCCCCC\C=C/CCCCCCCC)C(C)(C)[C@]1([H])CC3)[C@H](C)CCC=C(C)C</smiles> is lanosteryl oleate. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as lanosteryl ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a hexacosenoic acid with the double bond at the 2-position. It is a hexacosenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](OC[C@@H](O)[C@]3([H])O[C@@H](O[C@H](CO)[C@]4([H])O[C@@H](OC[C@@H](O)[C@]5([H])O[C@@H](O[C@H](CO)[C@]6([H])O[C@@H](OC[C@@H](O)[C@]7([H])O[C@@H](O[C@H](CO)[C@]8([H])O[C@@H](OC[C@@H](O)[C@]9([H])O[C@@H](O[C@H](CO)[C@]%10([H])O[C@@H](OC[C@@H](O)[C@]%11([H])O[C@@H](O[C@H](CO)[C@]%12([H])O[C@@H](OC[C@@H](O)[C@]%13([H])O[C@@H](O[C@H](CO)[C@]%14([H])O[C@@H](OC[C@@H](O)[C@]%15([H])O[C@@H](O[C@H](CO)[C@]%16([H])O[C@@H](OC[C@@H](O)[C@]%17([H])O[C@@H](O[C@H](CO)[C@]%18([H])O[C@@H](OC[C@@H](O)[C@]%19([H])O[C@@H](O[C@H](CO)[C@]%20([H])O[C@@H](OC[C@@H](O)[C@]%21([H])O[C@@H](O[C@H](CO)[C@]%22([H])O[C@@H](OC[C@@H](O)[C@]%23([H])O[C@@H](O[C@H](CO)[C@]%24([H])O[C@@H](OC[C@@H](O)[C@]%25([H])O[C@@H](O[C@H](CO)[C@]%26([H])O[C@@H](OC[C@@H](O)[C@]%27([H])O[C@@H](O[C@H](CO)[C@]%28([H])O[C@@H](OC[C@@H](O)[C@]%29([H])O[C@@H](O[C@H](CO)[C@]%30([H])O[C@@H](O[C@H]%31[C@H](C)O[C@@H](O[C@H]%32[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]%32NC(C)=O)[C@H](O)[C@@H]%31O)[C@H](O)[C@H]%30O)[C@H](O)[C@H]%29O)[C@H](O)[C@H]%28O)[C@H](O)[C@H]%27O)[C@H](O)[C@H]%26O)[C@H](O)[C@H]%25O)[C@H](O)[C@H]%24O)[C@H](O)[C@H]%23O)[C@H](O)[C@H]%22O)[C@H](O)[C@H]%21O)[C@H](O)[C@H]%20O)[C@H](O)[C@H]%19O)[C@H](O)[C@H]%18O)[C@H](O)[C@H]%17O)[C@H](O)[C@H]%16O)[C@H](O)[C@H]%15O)[C@H](O)[C@H]%14O)[C@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@H](O)[C@H]%11O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [beta-D-Galf-(1->5)-beta-D-Galf-(1->6)]14-beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C\C(CO)=C\Cc1c(oc2c3C=CC(C)(C)Oc3cc(O)c2c1=O)-c1cc(O)c(O)cc1O</smiles> is an extended flavonoid that is flavone substituted by hydroxy groups at positions 5, 2', 4' and 5', a 3-(hydroxymethyl)but-2-en-1-yl group at position 3 and a 6,6-dimethyl-3,6-dihydro-2H-pyran group across positions 7 and 8. It has been isolated from Artocarpus odoratissimus. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as extended flavonoid.
The molecule <smiles>CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O.Cl</smiles> is a hydrochloride obtained by reaction of oxycodone with one molar equivalent of hydrochloric acid. It is a moderately potent opioid analgesic, generally used for relief of moderate to severe pain. It has a role as a mu-opioid receptor agonist, an antitussive and an opioid analgesic. It contains an oxycodone(1+).
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H]2[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]3NC(C)=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[C@@]123C4[C@@]([C@]5([C@H]([C@@H]([C@]6(C[C@@]1([C@@]5([C@H]6OC(C=7C=CC=CC7)=O)[H])[H])O)OC)O)O)([C@@H]([C@@]2([C@]([C@@H](C[C@@H]3OC)O)(COC)CN4CC)[H])OC)[H]</smiles> is A diterpene alkaloid with formula C32H45NO10 that is isolated from several Aconitum species. It has the role of phytotoxin. It has the role of plant metabolite.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as secondary alcohol .    It is also related to or classified as polyether . It is also related to or classified as diterpene alkaloid, tetrol, bridged compound, benzoate ester, organic heteropolycyclic compound, tertiary amino compound.
The molecule <smiles>COc1cc(O)c(CC=C(C)C)c(c1)-c1oc2cc(O)cc(O)c2c(=O)c1OC</smiles> is A trihydroxyflavone that is flavone substituted by hydroxy groups at positions 5, 7 and 3', methoxy groups at positions 3 and 5' and a prenyl group at position 2'. Isolated from Tabernaemontana macrocarpa, it exhibits inhibitory activity against breast cancer resistance protein. It has the role of metabolite. It has the role of breast cancer resistance protein inhibitor. Its functional parent is flavone. It is also related to or classified as dimethoxyflavone, trihydroxyflavone.
The molecule <smiles>BrC=1C(=CC(Br)=C(Br)C1Br)C(O)=O</smiles> is 2,3,4,5-Tetrabromobenzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>C12=C(C=CC=C1)N=C3[C@]([C@@]4(/C(/C[NH+]5[C@@H](C4)[C@]32CC5)=C\C)[H])(C(=O)OC)C=O</smiles> is major species at pH 7.3. It is also related to or classified as organic cation, organic heterotetracyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>O</smiles> is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is an oxygen hydride, a mononuclear parent hydride and an inorganic hydroxy compound. It is a conjugate base of an oxonium. It is a conjugate acid of a hydroxide.
The molecule <smiles>[H][C@]1(O[C@@H](O[C@H](CO)[C@]2([H])O[C@@H](O[C@H]3[C@H](C)O[C@@H](O[C@H]4[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]4NC(C)=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of beta-D-Galf-(1->5)-beta-D-Galf-(1->4)-alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(OC)c1)c(O)c2=O</smiles> is A trimethoxyflavone that is the 7,3',4'-trimethyl ether derivative of quercetin. It has been isolated from Euodia confusa. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is quercetin. It is also related to or classified as 3'-methoxyflavones .  It is also related to or classified as flavonols . It is also related to or classified as trimethoxyflavone, dihydroxyflavone.
The molecule <smiles>CC(=C)CNC1=C(C(=NN1C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)C#N)S(=O)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfinyl, and (2-methylprop-2-en-1-yl)nitrilo groups, respectively. It is a dichlorobenzene, a member of (trifluoromethyl)benzenes, a member of pyrazoles, a nitrile and a sulfoxide.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C(=O)O)C(=O)O</smiles> is the ester obtained from formal condensation of sinapic acid and hydroxymalonic acid. It is a dicarboxylic acid and a carboxylic ester. It derives from a trans-sinapic acid. It is a conjugate acid of a sinapoyltartronate(2-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CCC=C(C)C)[C@@H]2NC(C)=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-L-Rhap-(1->3)-alpha-D-GlcpNAc-1-diphospho-trans,octacis-decaprenol; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc(O)c2C(=O)C[C@H](Oc12)c1ccc(O)cc1</smiles> is A trihydroxyflavanone that is (S)-naringenin substituted by a geranyl group at position 8. Isolated from Macaranga bicolor, it exhibits antibacterial and antineoplastic activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antineoplastic agent. Its functional parent is (S)-naringenin. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as trihydroxyflavanone.