mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=CC(=CC2=C1O[C@H]([C@@H]2C(=O)O)C3=CC(=C(C=C3)O)OC)/C=C/C(=O)O</smiles> is a member of the class of 1-benzofurans that is a lignan obtained by cyclodimerisation of ferulic acid. It has a role as a bacterial xenobiotic metabolite. It is a member of 1-benzofurans, a lignan, a dicarboxylic acid, an olefinic compound and a member of guaiacols. It derives from a ferulic acid. It is a conjugate acid of a (-)-DCA-CC(2-). It is an enantiomer of a (+)-DCA-CC.
The molecule <smiles>CC(N)=O</smiles> is A member of the class of acetamides that results from the formal condensation of acetic acid with ammonia.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as N-acylammonia . It is also related to or classified as acetamides.
The molecule <smiles>C(CCN)CC(CCCN)CN</smiles> is a primary amine comprising an octane skeleton with amino substituents at carbon positions 1 and 8; and an aminomethyl substituent at position 5.
The molecule <smiles>N[C@@H](CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is the meso-isomer of 2,6-diaminopimelic acid. It is a key constituent of bacterial peptidoglycan and is often found in human urine due to the breakdown of the gut microbes. It has the role of human metabolite. It is a conjugate acid of meso-2,6-diaminopimelate(2-). It is also related to or classified as 2,6-diaminopimelic acid .
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O</smiles> is a coenzyme found in all living cells; consists of two nucleotides joined through their 5'-phosphate groups, with one nucleotide containing an adenine base and the other containing nicotinamide. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NAD. It is a conjugate acid of a NADH(2-).
The molecule <smiles>CCCCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid that has pentyl as the alkyl group. It is a conjugate acid of a pentylglucosinolate.
The molecule <smiles>O[C@@H]([C@@H](O)C(O)=O)C(O)=O</smiles> is A 2,3-dihydroxybutanedioic acid that has meso configuration. It is a conjugate acid of meso-tartrate(1-). It is also related to or classified as 2,3-dihydroxybutanedioic acid .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@](O5)([C@H](O)[C@@H](CO)O)[H])NC(C)=O)O)C(=O)O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(C)=O)O)NC(C)=O</smiles> is beta-D-Gal-(1->3)-{alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[alpha-L-Fuc-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc in which the anomeric configuration of the GalNAc residue at the reducing end is alpha. It is also related to or classified as beta-D-Galp-(1->3)-{alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-[alpha-L-Fucp-(1->3)]-beta-D-GlcNAc-(1->6)}-D-GalNAc . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC1=C[C@H]2[C@H]([C@@H]([C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)OC(=O)C)O)C(=C)C(=O)O2</smiles> is a guaiane sesquiterpenoid with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, an anti-inflammatory agent and a plant metabolite. It is an acetate ester, a gamma-lactone, a guaiane sesquiterpenoid, an organic heterotricyclic compound and a diol.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2S)-2-methylacyl-CoA(4-) .
The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)[O-])C.CC(C)[NH3+]</smiles> is an organoammonium salt resulting from the formal reaction of the carboxy group of (R)-imazapyr with isopropylamine. It contains an isopropylaminium and a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr-isopropylammonium.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCC</smiles> is N-tricosanoyltaurine(1-). Its functional parent is tricosanoate. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>CC1(CC(=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)O)C(=O)O</smiles> is a member of the class of pyrazoles that is 4,5-dihydro-1H-pyrazole substituted by a 2,4-dichlorophenyl group, carboxy group, carboxy group and methyl group at positions 1,3,5 and 5, respectively. It is a member of pyrazoles, a dichlorobenzene and a dicarboxylic acid.
The molecule <smiles>Nc1ccccc1C(O)=O</smiles> is an aminobenzoic acid that is benzoic acid having a single amino substituent located at position 2. It is a metabolite produced in L-tryptophan-kynurenine pathway in the central nervous system. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of anthranilate. It is also related to or classified as aminobenzoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)COS(=O)(=O)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide consisting of a sialyl residue, linked (2->3) to a galactosyl residue that in turn is linked (1->4) to a glucosaminyl residue, which is sulfated at O-6 and is also carrying a fucosyl residue at the 3-position. It has a role as an epitope. It is an amino tetrasaccharide, a glucosamine oligosaccharide and an oligosaccharide sulfate.
The molecule <smiles>[O+]c1ccccc1</smiles> is phenoxenium. Its functional parent is phenol. It is also related to or classified as organic cation.
The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an  inositol that is cyclohexane-1,2,3,4,5,6-hexol having a (1R,2R,3r,4R,5S,6r)-configuration. It has the role of human urinary metabolite. It is also related to or classified as inositol .
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate(1-) obtained by deprotonation of the sulfo group of N-docosanoyltaurine; major species at pH 7.3. Its functional parent is behenate. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol having a beta-D-Xylp-(1->2)-beta-D-Glcp-(1->4)-alpha-L-Arap moiety attached to position 3 by a glycosidic linkage. It is isolated from the whole plants of Ardisia japonica and exhibits significant cytotoxicity against a panel of human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a secondary alcohol, a trisaccharide derivative, a hexacyclic triterpenoid and a triterpenoid saponin. It derives from a (3beta,16alpha)-13,28-epoxyoleanane-3,16-diol. It derives from a hydride of an oleanane.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(O)=O</smiles> is D-arabinonic acid. It is a conjugate acid of D-arabinonate. It is also related to or classified as arabinonic acid.
The molecule <smiles>O([C@@H]1[C@H](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A branched trisaccharide in which the hydroxy groups at positions 3 and 4 have been converted into the corresponding alpha-D-glucopyranosyl and beta-D-glucopyranosyl derivatives, respectively. Its functional parent is beta-D-Glcp-(1->4)-alpha-D-Galp. Its functional parent is alpha-D-Glcp-(1->3)-alpha-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C.CS(=O)(=O)O</smiles> is the monomethanesulfonic acid salt of delavirdine, a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It contains a delavirdine.
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)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-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]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a trisaccharide composed of alpha-D-galactopyranose, alpha-D-glucopyranose and beta-D-fructofuranose joined in sequence by 1->6 and 1<->2 glycosidic linkages, respectively. It has a role as a plant metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a trisaccharide.
The molecule <smiles>O1[C@@H]([C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]3[C@H](O)[C@@H](O)C(O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of alpha-D-galactopyranose, beta-D-galactopyranose and D-galactpyranose joined in sequence by (1->4) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-D-galactopyranose. Its functional parent is alpha-D-Galp-(1->4)-beta-D-Galp. It is also related to or classified as galactotriose.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)OC)N)/C)/C)C</smiles> is an alpha-amino acid ester that is the methyl ester of S-[(2E,6E)-farnesyl]-L-cysteine. It is a L-cysteine derivative and an alpha-amino acid ester. It derives from a S-[(2E,6E)-farnesyl]-L-cysteine.
The molecule <smiles>O[C@@H]1[C@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]1O</smiles> is 1D-myo-inositol 4-phosphate. It has the role of mouse metabolite. It has the role of algal metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 4-phosphate(2-). It is also related to or classified as myo-inositol monophosphate.
The molecule <smiles>O1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-beta-D-glucosyl and D-mannopyranosyl residues linked in sequence by (1->3) and (1->2) glycosidic linkeages. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C=O)O</smiles> is a cyclopentapyran that is (4aS,7aR)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran substituted at position 1 by a hydroxy group and at positions 4 and 7 by a formyl and methyl group, respectively (the 1R,4aS,7S,7aR-diastereomer). It has a role as a plant metabolite. It is a cyclopentapyran, a lactol, an iridoid monoterpenoid and an aldehyde. It derives from a 7-deoxyloganetic acid.
The molecule <smiles>CC/C=C\\C/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,31Z)-tetratriacontahexaenoic 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,31Z)-tetratriacontahexaenoic acid. It is a conjugate acid of a (16Z,19Z,22Z,25Z,28Z,31Z)-tetratriacontahexaenoyl-CoA(4-).
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is an inositol having myo- configuration. It has the role of compatible osmolytes. It has the role of nutrient. It has the role of EC 3.1.4.11 (phosphoinositide phospholipase C) inhibitor. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It has the role of Daphnia magna metabolite. It is also related to or classified as inositol .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate in which both phosphatidyl acyl groups are specified as octanoyl It is a 1-phosphatidyl-1D-myo-inositol 3,5-bisphosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phospho-(1D-myo-inositol-3,5-bisphosphate)(5-).
The molecule <smiles>OC[C@H](O)CC(=O)C(O)=O</smiles> is 2-dehydro-3-deoxy-L-arabinonic acid. Its functional parent is L-arabinonic acid. It is a conjugate acid of 2-dehydro-3-deoxy-L-arabinonate.   It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as ketoaldonic acid, pentonic acid.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-nervonoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 erucic acid. It is a long-chain fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an erucic acid. It is a conjugate acid of an erucoyl-CoA(4-).
The molecule <smiles>S1S[C@]2(N(C)C([C@@]3(S1)N([C@@H]4C[C@@]5(O[C@H](C)C(C5=O)(C)C)[C@H]([C@@]4(C3)OC(=O)C)OC(=O)C)C2=O)=O)CO</smiles> is TAN-1496 C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OP(O)(=O)O[C@@H]1[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol hexakisphosphate in which each hydroxy group of myo-inositol is monophosphorylated. It has the role of cofactor. It has the role of antineoplastic agent. It has the role of iron chelator. It has the role of signalling molecule. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of myo-inositol hexakisphosphate(12-). It is also related to or classified as myo-inositol hexakisphosphates.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O</smiles> is a cinchona alkaloid. It derives from a quinine and a quinine(1+). It is a conjugate base of a 3-hydroxyquininium.
The molecule <smiles>O1[C@@H](CC(=O)C2=C1C(O)=C(O)C=C2O)C3=CC=C(OC)C=C3</smiles> is 5,7,8-Trihydroxy-4'-methoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C(C(=O)CC[C@]34C)SCCC(=O)NCCCCCC(=O)NCCCCCC(=O)ON5C(=O)CCC5=O)C</smiles> is a steroid sulfide consisting of 2,5-dioxo-1-pyrrolidinyl 6-{6-[3-(thiopropionyl)aminohexanoyl]amino}hexanoate having a progesterone-4-yl group attached to the sulfur. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and a steroid sulfide. It derives from a progesterone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@H](C)C=4C=CC(=CC4)CC(C)C)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2R)-ibuprofenoyl-CoA; major species at pH 7.3. It is also related to or classified as (2R)-2-methylacyl-CoA(4-) .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>CCCCCC(=O)CC(=O)CC(=O)CC(=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 oxo fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,5,7-trioxododecanoic acid. It is a medium-chain fatty acyl-CoA and a 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3,5,7-trioxododecanoyl-CoA(4-).
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has a role as an estrogen and a human metabolite. It is a 3-hydroxy steroid and a 17-hydroxy steroid. It derives from a hydride of an estrane.
The molecule <smiles>CCCCCC[C@H](C/C=C\\CCCCCCCC(=O)O)O</smiles> is a (9Z)-12-hydroxyoctadec-9-enoic acid in which the 12-hydroxy group has R-configuration.. It is a conjugate acid of a ricinoleate.
The molecule <smiles>C(CCCCCCC)CCO</smiles> is A fatty alcohol consisting of a hydroxy function at C-1 of an unbranched saturated chain of ten carbon atoms. It has the role of metabolite. It has the role of pheromone. It has the role of protic solvent. It is also related to or classified as primary alcohol . It is also related to or classified as decanol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)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)CO)O)NC(=O)C)CO)O)O</smiles> is a linear amino trisaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactosyl residue, which is in turn linked (1->3) to N-acetyl-beta-D-glucosamine. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino trisaccharide.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3CCCCC3</smiles> is 3-cyclohexyl-1-[[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC7=C(C=C6)C=C(C=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O</smiles> is a naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a naphthalenesulfonic acid, a member of naphthols, a bis(azo) compound, a member of azobenzenes, a member of ureas and an aromatic ether. It is a conjugate acid of a benzo scarlet 4BNS(3-).
The molecule <smiles>[H]C(=O)NC</smiles> is A member of the class of formamides  having a N-methyl substituent. Its functional parent is formamide. It is also related to or classified as formamides.
The molecule <smiles>O=C(NC(O)(C)C)C1C2(C(C3C(C4(C(N=C(O)C=C4)CC3)C)CC2)CC1)C</smiles> is A metabolite of finasteride. It has the role of drug metabolite. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>Cc1ccccc1O</smiles> is A cresol that is phenol substituted by a methyl group at position 2. It is a minor urinary metabolite of toluene. It has the role of human xenobiotic metabolite. It is also related to or classified as cresol .
The molecule <smiles>COC1[C@@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O</smiles> is a member of the class of methyl myo-inositols that is cyclohexane-1,2,3,4,5-pentol substituted by a methoxy group at position 6 (the 1R,2S,3r,4R,5S,6r-stereoisomer). It has a role as a plant metabolite.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCCC(O)=O)C(O)=O</smiles> is L-gamma-glutamyl-L-cysteinyl-beta-alanine. It is a conjugate acid of L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-). It is also related to or classified as gamma-glutamylcysteine.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)CC(=O)C(O)=O</smiles> is 6-phospho-2-dehydro-3-deoxy-D-galactonic acid. It has the role of Escherichia coli metabolite. Its functional parent is D-galactonic acid. It is a conjugate acid of 6-phosphonato-2-dehydro-3-deoxy-D-galactate(3-). It is also related to or classified as ketoaldonic acid phosphate.
The molecule <smiles>CC(C)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having isovaleryl as the acyl substituent. It has a role as a signalling molecule and a metabolite.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)[C@@H](C)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-alpha-D-fucofuranose; major species at pH 7.3. It is a conjugate base of a dTDP-alpha-D-fucofuranose.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a member of the class of muricholic acids in which the hydroxy groups at positions 6 and 7 have alpha and beta configuration, respectively.
The molecule <smiles>CCCCCC</smiles> is an unbranched alkane containing six carbon atoms. It has the role of non-polar solvent. It has the role of neurotoxin.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
The molecule <smiles>Cc1ccccc1C</smiles> is A xylene substituted by methyl groups at positions 1 and 2. It is also related to or classified as xylene .
The molecule <smiles>C[C@]12CCC(=O)C(C1CC[C@@]3(C2C[C@]4(C(=C)[C@@]3(C(=O)[C@](C4=O)(C)O)C(=O)OC)C)C)(C)C</smiles> is a meroterpenoid found in Penicillium rubrum. It has a role as a metabolite, an antibacterial agent and a Penicillium metabolite. It is a meroterpenoid, a carbopolycyclic compound, a cyclic terpene ketone, a carboxylic ester, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O</smiles> is A C18, omega-6 acid fatty acid comprising a linolenic acid having cis- double bonds at positions 6, 9 and 12. 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 gamma-linolenate. It is also related to or classified as linolenic acid, omega-6 fatty acid.