mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO)O)NC(=O)C)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)OC(=O)C)O)O)O</smiles> is a polysaccharide derivative comprised of a [2)-alpha-L-Rhap(III)-(1->2)-alpha-L-Rhap(II)-(1->3)-alpha-L-Rhap(I)-(1->3)-beta-D-GlcpNAc-(1->] tetrasaccharide repeat modified by the (1->4) linkage of an alpha-D-glucosyl group to the GlcNAc residue and by addition of an acetyl group to either O-3 or O-4 of many of the Rha(III) residues (65% to O-3; 25% to O-4). The structure provided is representative of that in Shigella flexneri serotype 1a and shows the most common repeating unit. It has a role as an antigen.
The molecule <smiles>COC(=O)CCc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(O)=O)c5C)c(C=C)c4C)C1=CC=C([C@@H](C(=O)OC)[C@@]31C)C(=O)OC</smiles> is the 2(1),2(2),17-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. Its functional parent is (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is also related to or classified as methyl ester . It is also related to or classified as carboxylic acid . It is also related to or classified as beta-substituted porphyrin.
The molecule <smiles>CC1=C(C(CCC1=O)(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)/C)/C</smiles> is a carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has a role as a biological pigment, a food colouring, a fungal metabolite and an Escherichia coli metabolite. It derives from a hydride of a beta-carotene.
The molecule <smiles>O=C1C=2C(OC(=C1)C)=C(C3=C(OC)C=C(OC)C=4C3=CC=5OC(C)=CC(C5C4O)=O)C6=CC(OC)=CC(=C6C2O)OC</smiles> is Rubasperone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>F[Be-](F)F</smiles> is trifluoroberyllate(1-). It is also related to or classified as beryllium coordination entity, perfluorometallate anion.
The molecule <smiles>N([C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@@H](C(O)=O)CC(C)C)=O)C(O)C)=O)C(O)C)CCC(O)=O)=O)CO)C([C@@H](N)CC(C)C)=O</smiles> is A six-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-threonine and D-leucine residues coupled in sequence. It is also related to or classified as oligopeptide .
The molecule <smiles>C1=CC=C(C=C1)CCC(=O)NNC(=S)NC(=O)C2=CC=C(C=C2)Cl</smiles> is 4-chloro-N-[[(1-oxo-3-phenylpropyl)hydrazo]-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)NC(=O)C(CO)CO)I)C(=O)N(C)CC(CO)O)I</smiles> is a benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is an organoiodine compound, a hexol and a benzenedicarboxamide.
The molecule <smiles>C[C@@](O)(CCOP([O-])([O-])=O)CC([O-])=O</smiles> is trianion of (R)-5-phosphomevalonic acid arising from deprotonation of the carboxy and phosphate OH groups; 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 hydroxy monocarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>O1C2/3C(=NCCC12)C=C\C3=C/C</smiles> is Latumcidin.  It is also related to or classified as gitoxigenin . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H](CCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#9 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#9(1-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1C2C3=CC=CC=C3CC4=CC=CC=C4N2C(=N1)N</smiles> is a benzazepine that is 6,11-dihydro-5H-dibenzo[b,e]azepine in which the azepine ring is fused to the e side of 4,5-dihydro-1H-imidazol-2-amine. It has a role as an anti-allergic agent, a histamine antagonist, an ophthalmology drug and a H1-receptor antagonist. It is a member of guanidines and a benzazepine.
The molecule <smiles>[H]C(=C([H])C(=NN=C1NCC(C)(C)CN1)C([H])=C([H])c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F</smiles> is A member of the class of hydrazones that is used as an insecticide for control of ants and cockroaches. It has the role of insecticide. It has the role of mitochondrial cytochrome-bc1 complex inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as guanidines, pyrimidines, olefinic compound, (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 32:1 in which the acyl groups at C-1 and C-2 are tetradecanoyl and (11Z)-octadec-11-enoyl respectively. It has a role as a mouse metabolite. It is a phosphatidylcholine 32:1 and a tetradecanoate ester. It derives from a cis-vaccenic acid.
The molecule <smiles>S([C@@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC[C@H](O)C(O)(C)C)C=C2)C</smiles> is (3S,6R)-3-[[4-[(2S)-2,3-dihydroxy-3-methylbutoxy]phenyl]methyl]-1,4-dimethyl-3,6-bis(methylsulanyl)piperazine-2,5-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c(O)c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(Cl)c2oc1=O</smiles> is Novclobiocin 105.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C=12[C@H]([C@@](CC(N)=O)(C)C=3[N+]1[Ni-2]45N6C(C3)=C(C(CCC(O)=O)=C6C=C7[N+]5=C(C=C8N4C(=C2)[C@]([C@@H]8CCC(O)=O)(CC(N)=O)C)C(=C7CCC(O)=O)CC(O)=O)CC(O)=O)CCC(O)=O</smiles> is A metalloporphyrin that is sirohydrochlorin a,c-diamide in which the four nitrogen atoms are bound to a central nickel atom. Its functional parent is sirohydrochlorin. It is a conjugate acid of nickel-sirohydrochlorin a,c-diamide(6-). It is also related to or classified as metalloporphyrin, nickel coordination entity.
The molecule <smiles>CCCCC/C=C/C=C/1\\[C@H](C=CC1=O)C/C=C\\CCCC(=O)OC(CO)CO</smiles> is a 2-monoglyceride resulting from the condensation of the carboxy group of 15-deoxy-Delta(12,14)-prostaglandin J2 with the hydroxy group at position 2 of glycerol. It is a prostaglandins J and a 2-monoglyceride. It derives from a 15-deoxy-Delta(12,14)-prostaglandin J2.
The molecule <smiles>CC1=C2N3[C@H]([C@H](CC([O-])=O)[C@@]2(C)CCC([O-])=O)[C@]2(C)[N+]4=C([C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O)C(C)=C2[N+]5=C(C=C6[N+](=C1[C@@H](CCC([O-])=O)C6(C)C)[Co-3]345)[C@@H](CCC([O-])=O)[C@]2(C)CC(N)=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cob(I)yrinate a,c diamide. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>O1C(C=2C(OC)=CC(O)=C(O)C2)=C(OC)C(=O)C3=C1C=C(O)C(OC)=C3O</smiles> is 5,7,4',5'-Tetrahydroxy-3,6,2'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](CCCCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#10 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#10(1-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCN(CC)C1=CC=C(C=C1)/C=C/C2=CC=[N+](C=C2)C.[I-]</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-diethylaminostyryl substituent at the 4-position. It has a role as a fluorochrome. It is an organic iodide salt and a pyridinium salt. It contains a 4-(4-diethylaminostyryl)-1-methylpyridinium.
The molecule <smiles>[Ne]</smiles> is neon atom. It has the role of NMR chemical shift reference compound. It is also related to or classified as noble gas atom, p-block element atom.
The molecule <smiles>CC(C)Nc1nc(Cl)nc(NC(C)C)n1</smiles> is A  diamino-1,3,5-triazine that is N,N'-di(propan-2-yl)-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>CCSCC[C@H](N)C(O)=O</smiles> is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has the role of antimetabolite. It has the role of carcinogenic agent. It is also related to or classified as S-ethylhomocysteine .
The molecule <smiles>C[C@H]1CC[C@H]\\2[C@@H](CC/C2=C(/[C@@]3([C@@H]1C[C@]4(CC[C@@H]([C@@H]4C3)C(C)C)C)O)\\C)C</smiles> is a tetracyclic sesterterpenoid obtained by by expressing a small gene cluster consisting of a terpene synthase (Nf SS) and a cytochrome P450 monooxygenase (Nf P450). It is a sesterterpenoid, a carbopolycyclic compound and a tertiary allylic alcohol.
The molecule <smiles>O=C(OCC)C1=C(C(O)=C(C)C(=C1)OCC)C=O</smiles> is ethyl 5-ethoxy-2-formyl-3-hydroxy-4-methylbenzoate. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)OCC(CCn1cnc2cnc(N)nc12)COC(C)=O</smiles> is 2-Amino-9H-purine in which the hydrogen at position 9 is substituted by a 4-acetoxy-3-(acetoxymethyl)but-1-yl group. A prodrug of the antiviral penciclovir, it is used for the treatment of acute herpes zoster (shingles), for the treatment or suppression of recurrent genital herpes in immunocompetent patients and for the treatment of recurrent mucocutaneous herpes simplex infections in HIV infected patients. It has the role of antiviral drug. It has the role of prodrug. It is also related to or classified as 2-aminopurines . It is also related to or classified as acetate ester .
The molecule <smiles>NCCCOCCOCCOCCCNC(CCC(O)=O)=O</smiles> is A polyether that is 4,7,10-trioxatridecane substituted at positions 1 and 13 by an amino group and a 3-carboxypropanamido group respectively. Flexible and hydrophilic, it is used as an extended linker in solid-phase immunoassays. It is also related to or classified as secondary carboxamide .  It is also related to or classified as polyether . It is also related to or classified as monocarboxylic acid, primary amino compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O)O</smiles> is an oligosaccharide sulfate formed by sulfating methyl 6-O-sulfo-alpha-D-glucopyranosyl-(1->4)-6-O-sulfo-beta-D-glucopyranoside at O-6 of each glucose residue. It is an oligosaccharide derivative, a glycoside and an oligosaccharide sulfate. It is a conjugate acid of an alpha-D-Glcp6S-(1->4)-beta-D-Glcp6SOMe(2-).
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=CC=C[C@@H]([C@@H](C/C=C\\CCC(=O)[O-])O)SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a docosanoid anion obtained by deprotonation of the three carboxy groups and protonation of the glutamyl alpha-amino group of (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid; major species at pH 7.3. It is a docosanoid anion, a peptide anion and a tricarboxylic acid dianion. It is a conjugate base of an (8S)-glutathionyl-(7R,17S)-dihydroxy-(4Z,9,11,13Z,15E,19Z)-docosahexaenoic acid.
The molecule <smiles>[H]C(CNC(=O)COC)=C([H])C1=CC2=C(C=C1)N=CN=C2NC1=CC(C)=C(OC2=CN=C(C)C=C2)C=C1</smiles> is A member of the class of quinazolines that is quinazoline substituted by {3-methyl-4-[(6-methylpyridin-3-yl)oxy]phenyl}amino and 3-(2-methoxyacetamido)prop-1-en-1-yl groups at positions 4 and 6, respectively. It is also related to or classified as secondary carboxamide . It is also related to or classified as methylpyridines, toluenes, aromatic ether, quinazolines, secondary amino compound, olefinic compound.
The molecule <smiles>C[C@H](CCCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#1 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#1(1-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O[C@@H]3C[C@@](O[C@@H]([C@@H]3O)[C@@H](CO)O)(C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)O)N)O)O)N)O)OP(=O)(O)O)O)O)O)[C@@H](CO)O)O)O</smiles> is a six-membered oligosaccharide phosphate antigen consisting of three 3-deoxy-D-manno-oct-2-ulose residues and two glucosamine residues (one at the reducing end) in a linear sequence, with two phosphate groups attached. It has a role as an antigen. It is a glucosamine oligosaccharide and an oligosaccharide phosphate.
The molecule <smiles>C(CC/C=C\\C[C@H](/C=C/C=C/C=C/[C@H](CCCC(=O)[O-])O)O)CCO</smiles> is a leukotriene anion that is the conjugate base of 20-hydroxy-6-trans-leukotriene B4 arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion and a leukotriene anion. It derives from a 6-trans-leukotriene B4(1-). It is a conjugate base of a 20-hydroxy-6-trans-leukotriene B4.
The molecule <smiles>[H][C@@]1(CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)CCc2cc(O)ccc2O1</smiles> is A tocotrienol that is chroman-6-ol substituted by a farnesyl chain at position 2. It is also related to or classified as tocotrienol .
The molecule <smiles>Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)c(-c3cc(ccc3O)-c3cc(=O)c4c(O)cc(O)cc4o3)c2o1</smiles> is A biflavonoid that is obtained by oxidative coupling of two molecules of apigenin resulting in a bond between positions C-3 of the hydroxyphenyl ring and C-8 of the chromene ring.  A natural product found  particularly in Ginkgo biloba and Hypericum perforatum. It has the role of antiviral agent. It has the role of angiogenesis inhibitor. It has the role of P450 inhibitor. It has the role of cathepsin B inhibitor. It has the role of plant metabolite. It is also related to or classified as hydroxyflavone, ring assembly, biflavonoid.
The molecule <smiles>N1=CC2=C(C(=C1)C)C(=CC=C2)S(N3[C@H](CNCCC3)C)(=O)=O.Cl.Cl</smiles> is A hydrochloride salt resulting from the reaction of (S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane with 2 mol eq. of hydrogen chloride. An ATP-competitive inhibitor of Rho kinase (ROCK). It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)CCCCCCCCC</smiles> is a dialkyl ketone that is nonacosane substituted by an oxo group at position 10. It has a role as a plant metabolite. It derives from a hydride of a nonacosane.
The molecule <smiles>C1=CC(=O)NC1=O</smiles> is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It derives from a maleic acid. It derives from a hydride of a 1H-pyrrole.
The molecule <smiles>CCC</smiles> is propane. It has the role of food propellant.  It is also related to or classified as alkane . It is also related to or classified as gas molecular entity.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2S)-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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC([O-])=O)C(C)(C)O2</smiles> is the conjugate base of deoxylimonoic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C(C2=CC(OC)=C(O)C(OC)=C2)=C(OC)C(=O)C3=C1C=C(O)C(O)=C3O</smiles> is 5,6,7,4'-Tetrahydroxy-3,3',5'-trimethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1N[C@@H](C(=O)N2C1=CC=3C4=C(C=C(OC)C=C4)NC3C(C=C2)(C)C)C</smiles> is Ent-cycloechinulin. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=C2C(=C(C=C1O)O)C(=O)C=CO2</smiles> is a member of the class of chromones that is chromone substituted by hydroxy groups at positions 5 and 7 and a methyl group at position 8. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of chromones and a member of resorcinols. It derives from a chromone.
The molecule <smiles>CC(=O)CC(C)(C)O</smiles> is a beta-hydroxy ketone formed by hydroxylation of 4-methylpentan-2-one at the 4-position. It has been isolated from Achnatherum robustum. It has a role as a plant metabolite.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4[C@H]([C@H](C(O4)O)OC(=O)CC(=O)[O-])O)O)O)N</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate groups of 2''-O-malonyl-ADP-D-ribose; major species at pH 7.3. It is a conjugate base of a 2''-O-malonyl-ADP-D-ribose.
The molecule <smiles>[NH3+]CCc1c[nH]c2ccccc12</smiles> is an  ammonium ion that is the conjugate acid of tryptamine arising from protonation of the primary amino group; major species at pH 7.3. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human metabolite. It is a conjugate acid of tryptamine. It is also related to or classified as primary ammonium ion . It is also related to or classified as ammonium ion derivative.
The molecule <smiles>COc1c(O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> is A trihydroxyanthraquinone that is 1,3,7-trihydroxy-9,10-anthraquinone which is by methoxy groups at positions 2 and 8, and by a methyl group at position 6. It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>C1(=CNC2=C1C=CC=C2)C[C@H](C(=O)N\N=C\C=3C=CC4=C(C3)N=CC=N4)N</smiles> is A D-tryptophan derivative obtained by formal condensation of the carboxy group of D-tryptophan with the amino group of (quinoxalin-6-yl)methylidenehydrazide. It directly targets the Rho GEF binding domain, thereby preventing Rho from interacting with its GEFs. It has the role of RhoA inhibitor. It has the role of RhoC inhibitor. It has the role of antineoplastic agent. It is also related to or classified as hydrazone . It is also related to or classified as quinoxaline derivative, D-tryptophan derivative.
The molecule <smiles>OI(=O)(O)(O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two of the five protons from orthoperiodic acid It is an orthoperiodate ion and a divalent inorganic anion. It is a conjugate base of an orthoperiodate(1-). It is a conjugate acid of an orthoperiodate(3-).
The molecule <smiles>O=C1C(C2=CC=C(O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)OC)C)C=C2)=COC4=C1C=CC(=C4)O[C@@H]5O[C@H]([C@H](O)[C@H]([C@H]5O)OC)C</smiles> is Termisoflavone C. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>COC1=CC=C(C=C1)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)OC)OC)O</smiles> is (2R,3R)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-ol. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1CC2CCC1C2</smiles> is A cyclic terpene ketone that is bicyclo[2.2.1]heptane substituted by an oxo group at position 2. It is also related to or classified as bridged compound, cyclic terpene ketone, carbobicyclic compound.
The molecule <smiles>CC1(CCC(=O)N1C)C</smiles> is a member of the class of pyrrolidine-2-ones that is pyrrolidine-2-one in which the hydrogen attached to the nitrogen and both of the hydrogens at position 5 are replaced by methyl groups. It is a N-alkylpyrrolidine and a member of pyrrolidin-2-ones.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CNC</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@H]1C(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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[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]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at position 6 by a beta-D-GalNAc-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 3 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>C[C@H]/1CC[C@@H]2C[C@H](C[C@@](O2)([C@@H]3CSC(=O)N3)O)OC(=O)/C=C(\\CC/C=C/C=C1)/C</smiles> is a bicyclic macrolide natural product consisting of a 16-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica and from the Fiji Islands sponge Cacospongia mycofijiensis. Latrunculin A inhibits actin polymerisation, microfilament organsation and microfilament-mediated processes. It has a role as a toxin, a metabolite and an actin polymerisation inhibitor. It is a cyclic hemiketal, an oxabicycloalkane, a thiazolidinone and a macrolide.
The molecule <smiles>[C@H](CCC=C(C)C)(CC(O)=O)C</smiles> is A citronellic acid that has (S)-configuration. It is a conjugate acid of (S)-citronellate. It is also related to or classified as citronellic acid .