mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C(=CC=C1C(O)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C=C3)\C(\N=CN4)=N\OC)O)O)Cl)Cl</smiles> is rT382 (PRT-382) is a potent, selective and SAM-competitive PRMT5 inhibitor in filtration binding assays with recombinant human PRMT5/MEP50 and histone H2A as the protein substrate. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is a conjugate acid of beta-D-mannosyl C32-phosphomycoketide(1-). It is also related to or classified as beta-D-mannosyl 4,8,12,16,20-pentamethylheptacosyl phosphate . It is also related to or classified as mannose phosphate.
The molecule <smiles>C[C@H](C(=O)O)O</smiles> is an optically active form of lactic acid having (R)-configuration. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate acid of a (R)-lactate. It is an enantiomer of a (S)-lactic acid.
The molecule <smiles>N[C@H](Cc1c[n-]cn1)C([O-])=O</smiles> is the D-enantiomer of histidinate(2-). It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as histidinate(2-) .
The molecule <smiles>CCOC(=O)[C@@H](CCCNC(N)=N)NC(=O)c1ccccc1</smiles> is Bz-Arg-OEt.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carboxylic ester . It is also related to or classified as guanidines, L-arginine derivative.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CN3CCOCC3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is 1-[(8R,9R,10R)-9-(4-bromophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(4-morpholinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>S(OC1C(O)(O)C23N(C1)C(=[N+]([O-])C(C3N=C(N2)N)COC(=O)NS(O)(=O)=O)N)(O)(=O)=O</smiles> is Protogonyautoxin 3. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(C(CCC1=O)CC([O-])=O)C/C=C\CC</smiles> is A 5-oxo monocarboxylic acid anion obtained by deprotonation of the carboxy group of any diastereomer of jasmonic acid; major species at pH 7.3. It has the role of jasmonates. It is also related to or classified as 5-oxo monocarboxylic acid anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[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)[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)[C@H](CO)O)O)O)CO)O)O</smiles> is a branched amino pentasaccharide consisting of a trisaccharide chain of beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and galE mutant of the core oligosaccharide of Neisseria meningitidis.
The molecule <smiles>CN(C[C@@H]1[C@H]([C@@H](N1C(=O)CC2=CN=CC=C2)CO)C3=CC=CC=C3)C(=O)COC</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-1-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-2-azetidinyl]methyl]-2-methoxy-N-methylacetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino octasaccharide consisting of a linear hexasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, a beta-D-galactose residue, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3),(1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino octasaccharide.
The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC([O-])=O)C/C=C\CC</smiles> is A jasmonate anion resulting from the removal of a proton from the carboxy group of (+)-7-isojasmonic acid. The major species at pH 7.3. It is also related to or classified as jasmonic acid anion . It is also related to or classified as Jasmonate derivatives.
The molecule <smiles>O=C(NCCCC(=O)O)C1=CC(O)=C(O)C=C1</smiles> is Peniamidone D. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(O)=O)C(O)=O)C(O)=O)C(O)=O</smiles> is the dimer obtained by formal oxidative coupling of gamma-glutamylcystine. It is a conjugate acid of bis-gamma-glutamylcystinate(2-). It is also related to or classified as gamma-glutamylcysteine.
The molecule <smiles>C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O</smiles> is an optically active form of ofloxacin having (S)-configuration; an inhibitor of bacterial topoisomerase IV and DNA gyrase It has a role as a DNA synthesis inhibitor, an antibacterial drug and a topoisomerase IV inhibitor. It is an ofloxacin, a quinolone antibiotic and a fluoroquinolone antibiotic.
The molecule <smiles>[H]O[As]([H])([H])=O</smiles> is arsinic acid. It is a conjugate acid of arsinate. It is also related to or classified as arsenic oxoacid.
The molecule <smiles>COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O</smiles> is A dimethoxyflavone that is the 3,6-dimethyl ether derivative of  quercetagetin. It has the role of plant metabolite. Its functional parent is quercetagetin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as dimethoxyflavone.
The molecule <smiles>Oc1cccc(F)c1O</smiles> is A catechol bearing an additional fluoro substituent at position 3. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite.  It is also related to or classified as catechols . It is also related to or classified as monofluorobenzenes . It is also related to or classified as fluorophenol.
The molecule <smiles>C=1(C(=C(C2=C(C1C)COC2=O)O)C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)O</smiles> is 4-farnesyl-3,5-dihydroxy-6-methylphthalide. Its functional parent is 2-benzofuran-1(3H)-one. It is also related to or classified as 2-benzofurans.
The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@H]3CO)CC5=CN=CN=C5)O</smiles> is 1-[2-[4-[(8S,9S,10R)-10-(hydroxymethyl)-6-(5-pyrimidinylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]ethynyl]-1-cyclopentanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(CO[C@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is an organic nitrate salt prepared from equimolar amounts of (S)-econazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has the role of epitope. It is a conjugate acid of 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-). It is also related to or classified as galactosylceramide sulfate . It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
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)/C=C/C4=CC(=C(C(=C4)OC)O)OC)O</smiles> is a trans-2-enoyl-CoA that is the S-sinapoyl derivative of coenzyme A. It is a trans-2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a coenzyme A. It is a conjugate acid of a sinapoyl-CoA(4-).
The molecule <smiles>O=S(=N)(C)CC=1C=CC=C(C1)NC2=NC=NC(=N2)C=3C=CC(F)=CC3OC</smiles> is atuveciclib (BAY-1143572) is a potent and highly selective PTEFb/CDK9 inhibitor with IC50 values of 13 nM for CDK9/CycT and the ratio of IC50 values for CDK2/CDK9 is about 100. Outside the CDK family, It inhibits GSK3 kinase with IC50 values of 45 nM and 87 nM for GSK3a and GSK3b respectively. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1NC(=O)C(N1)CC=2C=CC=CC2</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted by a benzyl group at position 5. It is also related to or classified as benzenes, imidazolidine-2,4-dione.
The molecule <smiles>IC(I)=CC(O)=O</smiles> is 3,3-diiodoacrylic acid. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino nonasaccharide consisting of a linear pentasaccharide comprising N-acetyl-beta-D-galactosamine, beta-D-galactose, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue also carries an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminic acid unit via a (2->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino nonasaccharide.
The molecule <smiles>S([O-])(=O)(=O)CCN(C(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@]([C@@H](O)C3)(C[C@H](O)CC4)[H])C)(CC2)[H])[H])(CC1)[H])C)[H])C)[H]</smiles> is taurohyodeoxycholate(1-). Its functional parent is hyodeoxycholate. It is also related to or classified as bile acid 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](O[C@@H]([C@H]2O)OC[C@@H]3[C@H]([C@@H]([C@@H]([C@H](O3)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)CO[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O</smiles> is a branched mannooligosaccharide comprised of eight alpha-D-mannose residues arrangedin the configuration shown. It has a role as an epitope. It is a mannooligosaccharide and an octasaccharide.
The molecule <smiles>CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(O)=O</smiles> is the N(alpha)-t-butoxycarbonyl derivative of L-asparagine. It is also related to or classified as L-asparagine derivative.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@H](O)[C@H](O1)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)OC(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC(=O)C)O</smiles> is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin. It derives from a 3,4,5-trimethoxybenzoic acid.
The molecule <smiles>[O]Cl(=O)=O</smiles> is chlorine trioxide. It is also related to or classified as inorganic radical, chlorine oxide.
The molecule <smiles>C1[C@H](C[C@@]2([C@](C1)([C@@]3([C@@]([C@@H]([C@H]2O)O)([C@@]4([H])[C@@](CC3)(C)[C@](CC4)([C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])[H])[H])C)[H])O</smiles> is the conjugate base of tauro-alpha-muricholic acid obtained by deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as bile acid anion.
The molecule <smiles>C[N+]1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)N(C)C.[I-]</smiles> is an organic iodide salt consisting of pyridinium iodide having a methyl substituent at the 1-position and a 4-dimethylaminostyryl 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-(dimethylamino)styryl]-N-methylpyridinium.
The molecule <smiles>[O-][N][O-]</smiles> is dioxidonitrate(.2-). It is also related to or classified as nitrogen oxide, inorganic radical anion.
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=CS3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,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]-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)COC(=O)CC(O)=O)[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Quercetin 3-(6''-malonylneohesperidoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=CCCCCCCCC(=O)[O-]</smiles> is a medium-chain, unsaturated, straight-chain fatty acid anion and the conjugate base of dec-9-enoic acid (caproleic acid), arising from deprotonation of the carboxylic acid group. It is a medium-chain fatty acid anion, a straight-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a dec-9-enoic acid.
The molecule <smiles>CC1=CC(=CC/2=C1NC=C(\C2=N\C=3C=CC=C(C3)OC)C(=N)O)S(C4=CC=CC(=C4)C(N(C)C)=O)(=O)=O</smiles> is gsk256066 has been used in trials studying the treatment and diagnostic of SAR, Asthma, Mild Asthma, Allergic Rhinitis, and Seasonal Allergic Rhinitis, among others. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=NN1C=2C=CC=CC2SC=3C=CC=CC31)CN4CCCCC4</smiles> is FD44. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC</smiles> is A monoterpenoid indole alkaloid with cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as organic heteropentacyclic compound, alkaloid ester, monoterpenoid indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is a conjugate base of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate.
The molecule <smiles>OC1=CC=CC(COC(=O)C2=CC=CC=C2)=C1</smiles> is A benzoate ester obtained by the formal condensation of the carboxy group benzoic acid with the primary hydroxy group 3-hydroxybenzyl alcohol. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>Clc1ccc(CO[C@@H](Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole that is the (R)-enantiomer of econazole. It is also related to or classified as 1-{2-(4-chlorobenzyloxy)-2-(2,4-dichlorophenyl)ethyl}imidazole .
The molecule <smiles>O1C(OCC2OC(OC(=O)/C=C/C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)(C1)CO</smiles> is trans-Caffeic acid [apiosyl-(1->6)-glucosyl] ester. Its functional parent is hydroxycinnamic acid. It is also related to or classified as glycoside .
The molecule <smiles>[Co+3]</smiles> is cobalt(3+). It has the role of cofactor.  It is also related to or classified as monoatomic trication . It is also related to or classified as cobalt cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 42:0 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and docosanoyl respectively. It derives from an icosanoic acid and a docosanoic acid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)[C@@]([H])([C@H](O)C[C@@]4([H])\C([C@H](C[C@]34C)OC(C)=O)=C(/CCC=C(C)C)C([O-])=O)[C@@]1(C)CC[C@@H](O)[C@H]2C</smiles> is A steroid acid anion that is the conjugate base of fusidic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>F[B-](F)(F)F.C1=C[N+](=CN1CCCCCCCC)C</smiles> is 1-methyl-3-octylimidazolium tetrafluoroborate. It has the role of genotoxin. It is also related to or classified as organic molecular entity.
The molecule <smiles>NCCCNCCCN</smiles> is bis(3-aminopropyl)amine. It has the role of plant metabolite. It has the role of algal metabolite. It is also related to or classified as polyazaalkane.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in which the N-acyl group is specified as tetradecanoyl (myristoyl). It has a role as a mouse metabolite. It is a sphingomyelin d18:1 and a sphingomyelin 32:1. It derives from a tetradecanoic acid.
The molecule <smiles>[H][As-]([H])[H]</smiles> is trihydridoarsenate(.1-). It is also related to or classified as arsenic hydride, inorganic radical anion.
The molecule <smiles>Cl[Cl+]</smiles> is dichlorine(.1+). It is also related to or classified as diatomic chlorine, inorganic radical cation.
The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)COC6OC(C(O)C(O)C6O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> is (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[glucosyl-(1->6)-glucoside].  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC(C)C#N</smiles> is an aliphatic nitrile that is acetonitrile in which two of the hydrogens have been replaced by methyl groups. It has a role as a polar aprotic solvent. It is an aliphatic nitrile and a volatile organic compound.
The molecule <smiles>[H]OO[O]</smiles> is trioxidanyl. Its functional parent is trioxidane. It is also related to or classified as inorganic radical.
The molecule <smiles>CCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is C16 sphinganine bearing an additional 4R-hydroxy substituent. Its functional parent is hexadecasphing-4-enine. It is also related to or classified as sphingoid .
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O)CO)O)O)O)O</smiles> is a glycosylgalactose that is beta-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-L-arabinopyranosyl derivative. It derives from a beta-D-galactose and an alpha-L-arabinopyranose.
The molecule <smiles>CC(C)CCCCCCCCCCCCC([O-])=O</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 14-methylpentadecanoic acid resulting from the deprotonation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as long-chain fatty acid anion .   It is also related to or classified as fatty acid anion 16:0 . It is also related to or classified as branched-chain saturated fatty acid anion, methyl-branched fatty acid anion.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a glucosinolate that is the conjugate base of indolylmethylglucosinolic acid. It is a conjugate base of an indolylmethylglucosinolic acid.
The molecule <smiles>CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(O)=O</smiles> is A carboxylic ester that is the O-3-hydroxydecanoyl derivative of 3-hydroxydecanoic acid. It is a conjugate acid of 3-hydroxydecanoyl-3-hydroxydecanoate. It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)O[C@@H](C2=CN=CN2)[C@@H](C(=O)N[C@H](CCO)[C@H]([C@H](C)C(=O)N[C@H](C(=O)NCCC3=N[C@H](CS3)C4=NC(=CS4)C(=O)NCCC(=N)N)C(C)(C)O)O)NC(=O)C5=C(C(=NC(=N5)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)O)O</smiles> is a glycopeptide antibiotic found in Streptomyces flavoviridis. It has a role as an antimicrobial agent and a bacterial metabolite.
The molecule <smiles>S1(=O)(=O)C(\C=C/2\[C@]3([C@@]([C@](CC3)([C@H](C)C=O)[H])(CCC2)C)[H])C4=C(C1)CC[C@H](O)C4</smiles> is (6RS)-22-oxo-23,24,25,26,27-pentanorvitamin D3 6,19-sulfur dioxide adduct / (6RS)-22-oxo-23,24,25,26,27-pentanorcholecalciferol 6,19-sulfur dioxide adduct. It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@@H](CO)O[C@@]5(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O5)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched amino oligosaccharide that is an undecasaccharide derivative consisting of a linear octasaccharide comprising two N-acetyl-alpha-neuraminic acid residues, beta-D-galactose, N-acetyl-beta-D-galactosamine and beta-D-galactose residues, two L-glycero-alpha-D-manno-heptose (L-alpha-D-Hep) residues and a 3-deoxy-alpha-D-manno-oct-2-ulose (alpha-Kdo) residue linked in sequence (2->8), (2->3), (1->3), (1->4), (1->3), (1->3) and (1->5), to the L-alpha-D-Hep residue proximal to the reducing end is also linked (1->4) a beta-D-glucose residue, while the galactose residue proximal to the reducing end also carries an N-acetyl-alpha-neuraminic acid residue via a (1->3) linkage and the alpha-Kdo residue also carries a second alpha-Kdo residue linked (2->-4). One of a number of chemoenzymatically synthesised oligosaccharides composed of the inner core oligosaccharide of Campylobacter jejuni extended by various ganglioside mimics. It is also related to or classified as amino oligosaccharide.