mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(NC=N1)C[C@@H](CO)N</smiles> is an amino alcohol that is propanol substituted by 1H-imidazol-4-yl group at position 3 and an amino group at position 2 (the 2S stereoisomer). It has a role as an EC 2.3.1.97 (glycylpeptide N-tetradecanoyltransferase) inhibitor, a human metabolite, an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a member of imidazoles and an amino alcohol. It is a conjugate base of a L-histidinol(1+).
The molecule <smiles>C/C/1=C\\CC[C@@]2([C@@H](O2)C[C@H]3[C@H]([C@@H](/C(=C/CC1)/C)O)OC(=O)C3=C)CO</smiles> is a cembrane diterpenoid isolated from Sinularia gibberosa and has been found to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cembrane diterpenoid, a gamma-lactone, an epoxide, a macrocycle, a secondary alcohol and a primary alcohol.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O</smiles> is 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanic acid. It is a conjugate acid of 3alpha,7alpha-dihydroxy-12-oxo-5beta-cholanate. It is also related to or classified as oxo-5beta-cholanic acid.
The molecule <smiles>C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N</smiles> is an N-glycosyl-1,3,5-triazine that is 4-amino-1,3,5-triazin-2(1H)-one substituted by a beta-D-ribofuranosyl residue via an N-glycosidic linkage. An antineoplastic agent, it is used in the treatment of myeloid leukaemia. It has a role as an antineoplastic agent. It is a N-glycosyl-1,3,5-triazine and a nucleoside analogue. It derives from a beta-D-ribose.
The molecule <smiles>C([C@@H](C(=O)O)NC=O)C(=O)O</smiles> is a N-formyl amino acid that is the N-formyl-derivative of L-aspartic acid. It has a role as a mouse metabolite. It is a N-acyl-L-aspartic acid and a N-formyl amino acid. It is a conjugate acid of a N-formyl-L-aspartate(2-).
The molecule <smiles>[H][C@]12CCC(C)=C(CC[C@]3(C)CC[C@H](OC(C)=O)C(=C)[C@@]3([H])C1)C2(C)C</smiles> is A taxane diterpenoid that is taxane which contains double bounds at the 4-20 and 11-12 positions and which is substituted by an acetoxy group at the 5alpha position. It is also related to or classified as acetate ester . It is also related to or classified as taxane diterpenoid.
The molecule <smiles>C(CCCCCCC/C=C\C(C1C(CCCCC)O1)O)(=O)[O-]</smiles> is (9Z)-11-hydroxy-12,13-epoxyoctadecenoate(1-).   It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as octadecanoid anion, hydroxy fatty acid anion.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)C(O)=O</smiles> is A cholestanoid that is 5beta-cholestan-26-oic acid substituted by alpha-hydroxy groups at positions 3 and 7 respectively. It has the role of mouse metabolite. It has the role of human metabolite.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as dihydroxy monocarboxylic acid, cholestanoid.
The molecule <smiles>C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F</smiles> is a benzoylurea insecticide, a member of monochlorobenzenes, a member of (trifluoromethyl)benzenes, a member of monofluorobenzenes and a difluorobenzene. It has a role as a mite growth regulator. It derives from a diphenyl ether.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC4=CC=C(C=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)O)O)O</smiles> is a biflavonoid that is apigenin substituted by a 4-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)phenoxy group at position 6. A diflavonyl ether, it is isolated from Rhus succedanea and has been found to possess significant cytotoxic potential. It has a role as a neuroprotective agent, an antineoplastic agent and a metabolite. It is a biflavonoid, an aromatic ether and a hydroxyflavone. It derives from an apigenin.
The molecule <smiles>C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCNCS(=O)(=O)[O-])CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)CCCCC(C)C)O.[Na+].[Na+].[Na+].[Na+].[Na+]</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. It is an organic sodium salt, a peptide antibiotic and a polymyxin. It contains a colistimethate B(5-). It derives from a colistin B.
The molecule <smiles>CC(=C)[C@H](COP(O)(=O)OP(O)(O)=O)CC=C(C)C</smiles> is (R)-lavandulyl diphosphate. Its functional parent is (R)-lavandulol. It is also related to or classified as lavandulyl diphosphate .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCCN)COS(=O)(=O)[O-])O)O</smiles> is the organosulfate oxoanion that is N-acetylated 6-O-sulfonato-beta-D-glucosamine linked glycosidically to a 3-aminopropyl group. It is a conjugate base of a 3-aminopropyl N-acetyl-6-O-sulfo-beta-D-glucosaminide.
The molecule <smiles>C1C[C@@H]2[C@H]1[C@@H]3[C@H]2[C@@H]4[C@H]3[C@@H]5[C@H]4[C@H](C5)CCCCCCCC(=O)O</smiles> is a carbocyclic fatty acid consisting of octanoic acid which is terminally substituted by five fused cyclobutane-rings ([5]-ladderane). Ladderane fatty acids can be found in anammox bacteria. It is a ladderane, a carbocyclic fatty acid and a saturated fatty acid. It derives from an octanoic acid.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS(O)(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@H](C2)OS(O)(=O)=O</smiles> is the steroid sulfate of taurolithocholic acid. It has the role of human metabolite. Its functional parent is taurolithocholic acid. It is a conjugate acid of taurolithocholic acid sulfate(2-). It is also related to or classified as steroid sulfate.
The molecule <smiles>OC(=O)CN1CCN(CCN(CC(O)=O)[C@H](CN(CC1)CC(O)=O)Cc1ccc(cc1)[N+]([O-])=O)CC(O)=O</smiles> is A tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-nitrobenzyl group at the 2-position. It has the role of epitope. Its functional parent is DOTA. It is also related to or classified as C-nitro compound, tetracarboxylic acid, azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is an androstanoid that is 5beta-androstane substituted by an alpha-hydroxy group at position 3 and an oxo group at position 17. It is a metabolite of testosterone in mammals. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 17-oxo steroid . It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as androstanoid.
The molecule <smiles>[H][C@@]1(CC([O-])=O)OC(C)(C)[C@]([H])(CC([O-])=O)[C@@]1(CO)[C@@]1([H])CC[C@@]2(C)[C@@H](OC(=O)CC2=C1C)c1ccoc1</smiles> is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>CCCC(=O)OC(C)CC</smiles> is a butyrate ester obtained by the formal condensation of butyric acid with butan-2-ol. It has a role as a metabolite. It derives from a butan-2-ol.
The molecule <smiles>C/C/1=C\\CC/C(=C/CC/C(=C/[C@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/C(=O)O</smiles> is a cembrane diterpenoid isolated from Lobophytum hedleyi and Lobophytum. It exhibits anti-HIV-1 activity. It has a role as an anti-HIV-1 agent and a coral metabolite. It is a cembrane diterpenoid, a monocarboxylic acid and a gamma-lactone.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCCS([O-])(=O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is taurolithocholate. It has the role of human metabolite. It is also related to or classified as cholanic acid conjugate anion.
The molecule <smiles>C(C(NCCS(O)(=O)=O)=O)CCCCCCCCCCCCCCCCCCCCCC</smiles> is A fatty acid-taurine conjugate derived from tetracosanoic acid. It has the role of mouse metabolite. Its functional parent is tetracosanoic acid. It is a conjugate acid of N-tetracosanoyltaurine(1-). It is also related to or classified as fatty acid-taurine conjugate .
The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@H](O)C2</smiles> is A bile acid anion that is the conjugate base of lithocholic acid. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as cholanic acid anion, bile acid anion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)([O-])OP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-diphosphate obtained by deprotonation of the diphosphate OH groups of dGDP. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a dGDP.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 5 and 6. It has a role as a Saccharomyces cerevisiae metabolite.
The molecule <smiles>O=C(N)C=1OC=C2C=CC(=C2C1)C(=O)O</smiles> is Amycolasporin E. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine in which the double bonds in each fatty acyl group are at positions 9 and 12 and have Z configuration. Its functional parent is linoleic acid. It is also related to or classified as 1-linoleoyl-2-acyl-sn-glycero-3-phosphocholine . It is also related to or classified as 1,2-di-octadecadienoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>C(CCN)CCO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[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</smiles> is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->3)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)]-alpha-D-mannosyl unit linked (1->6).
The molecule <smiles>CN1CCN(CC1)C2=CC(=C(C=C2)N3C=NC(=C3N)C#N)C(=O)O</smiles> is a member of the class of benzoic acids that is benzoic acid in which the hydrogen at position 2 has been replaced by a 5-amino-4-cyano-1H-imidazol-1-yl group while the hydrogen at position 5 has been replaced by a 4-methylpiperazin-1-yl group. It is an aminoimidazole, a nitrile, a member of benzoic acids, a N-arylpiperazine, a N-methylpiperazine and a primary amino compound.
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3alpha-hydroxyglycyrrhetinic acid. Its functional parent is glycyrrhetinic acid. It is a conjugate acid of 3alpha-hydroxyglycyrrhetinate. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>OC(=O)CN1CCN(CCN(CCN(CC1)CC(O)=O)CC(O)=O)CC(O)=O</smiles> is an azamacrocyle in which four nitrogen atoms at positions 1, 4, 7 and 10 of a twelve-membered ring are each substituted with a carboxymethyl group. It has the role of copper chelator. It has the role of chelator. It is also related to or classified as azamacrocycle.
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)CC(=O)CCC(=O)O)O</smiles> is the S-(3-oxoadipyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a 3-oxoadipic acid. It is a conjugate acid of a 3-oxoadipyl-CoA(5-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a digalactosylceramide consisting of an beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety attached at position 1 of N-(pentacosanoyl)sphingosine via a glycosidic linkage. It has a role as a mouse metabolite and a rat metabolite. It derives from a beta-lactose and a pentacosanoic acid.
The molecule <smiles>CC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of N-[(2S)-2-aminobutanoyl]glycine. The major species at pH 7.3. It is a tautomer of a N-[(2S)-2-aminobutanoyl]glycine.
The molecule <smiles>O=C(O)CC(O)CCCCC/C=C\C(O)C#CC(O)CCCC</smiles> is Gallicynoic acid E. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It derives from a beta-D-glucose and a D-glucitol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-38:4 in which the alkyl and acyl groups specified at positions 1 and 2 are octadecyl and (5Z,8Z,11Z,14Z)-eicosatetraenoyl respectively. It is a 1-O-alkyl-2-O-arachidonoyl-sn-glycero-3-phosphocholine and a phosphatidylcholine O-38:4. It derives from a 1-O-octadecyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@@H]2C=C[C@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(C)(C)C1=CC=C(C=C1)CC(C)C[NH+]2C[C@H](O[C@H](C2)C)C</smiles> is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has a role as an EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor and an EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It is a conjugate base of an amorolfine.
The molecule <smiles>C([C@@H]1[C@H]([C@H](C(O1)NC(=O)CNC=O)O)O)OP(=O)([O-])[O-]</smiles> is dianion of N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N(2)-formyl-N(1)-(5-phospho-D-ribosyl)glycinamide.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC([O-])=O</smiles> is A long-chain fatty acid anion resulting from the removal of a proton from the carboxy group of arachidonic acid. It has the role of human metabolite. Its functional parent is 11-HPETE(1-). It is also related to or classified as icosatetraenoate .  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as icosanoid anion.
The molecule <smiles>C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)[C@]3(CC2)C)C)(C)C(=O)O</smiles> is a pentacyclic triterpenoid that is the cinnamate ester obtained by the formal condensation of trans-4-coumaric acid with D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid. It is isolated from the stems of Lagenaria siceraria and exhibits cytotoxic activity against human hepatoma SK-Hep 1 cells. It has a role as a metabolite and an antineoplastic agent. It is a pentacyclic triterpenoid, a monocarboxylic acid and a cinnamate ester. It derives from a trans-4-coumaric acid and a D:C-friedoolean-7,9(11)-dien-3beta-ol-29-oic acid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-])OP(=O)([O-])OC[C@H]([C@H]([C@H](CN1C2=CC(=O)C=CC2=CC3=C1N=C(NC3=O)[O-])O)O)O</smiles> is the penta-anion obtained by removing protons from the imide nitrogen, phosphate, and carboxylic acid groups of coenzyme gamma-F420-2. It is a member of pyrimidoquinolines, a ribitol phosphate, a tricarboxylic acid anion and a dialkyl phosphate anion. It is a conjugate base of a coenzyme gamma-F420-2.
The molecule <smiles>CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)[O-])C(F)(F)F</smiles> is a monocarboxylic acid anion that is the conjugate base of flunixin, obtained by deprotonation of the carboxy group. It is a conjugate base of a flunixin.
The molecule <smiles>C[C@H](CCCC(C)C(O)=O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C</smiles> is A steroid acid that is 5beta-cholestan-26-oic acid which is substituted by hydroxy groups as the 3alpha, 7alpha, and 12alpha positions. It has the role of human metabolite. It is a conjugate acid of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oate(1-).  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as hydroxy monocarboxylic acid, 12alpha-hydroxy steroid, steroid acid.
The molecule <smiles>C(CCC(O)=O)/C=C\C[C@@H](/C=C/C=C\C[C@H]1[C@@H](CCCCC)O1)OO</smiles> is A hydroperoxy fatty acid that is (14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoic acid in which the hydroperoxy group is located at position 8S. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (8S)-hydroperoxy-(14S,15R)-epoxy-(5Z,9E,11Z)-icosatrienoate. It is also related to or classified as hydroperoxy(epoxy)icosatrienoic acid.
The molecule <smiles>C[C@H]1CC[C@@H](C[C@H]1O)C(C)=C</smiles> is the (1R,2S,5S)-stereoisomer of dihydrocarveol. It has the role of fungal xenobiotic metabolite. It is also related to or classified as dihydrocarveol .
The molecule <smiles>CCCCC[C@@H]1O[C@H]1\C=C\C=C\C=C/C\C=C/CCCC(O)=O</smiles> is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has the role of metabolite. Its functional parent is (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of eoxin A4(1-). It is also related to or classified as long-chain fatty acid .  It is also related to or classified as leukotriene . It is also related to or classified as eoxin, polyunsaturated fatty acid, oxylipin, epoxy fatty acid.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C</smiles> is an organosulfonate oxoanion obtained by the deprotonation of the sulfate group of eurysterol A sulfonic acid. It is a conjugate base of a eurysterol A sulfonic acid.
The molecule <smiles>CCNC1=NC(=NC(=O)N1)NCC</smiles> is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. It has a role as a marine xenobiotic metabolite. It is a diamino-1,3,5-triazine and a heteroaryl hydroxy compound.
The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](I)[C@H](C)O5)c4c(O)c3C(=O)c12)C(=O)CO</smiles> is 4'-deoxy-4'-iododoxorubicinium. Its functional parent is doxorubicin. It is a conjugate acid of 4'-deoxy-4'-iododoxorubicin. It is also related to or classified as organoiodine compound .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A steroid acid consisting of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene having a carboxy group at the 4-position. It is a conjugate acid of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylate.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as hydroxy monocarboxylic acid, steroid acid.
The molecule <smiles>CC1=C(C=CC=C1N=C=S)N=C=S</smiles> is a toluene meta-diisothiocyanate in which the isothiocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. It has a role as a hapten.
The molecule <smiles>CC(C)OC(=O)NC1=CC=CC=C1</smiles> is a carbamate ester that is the isopropyl ester of phenylcarbamic acid. It is a selective herbicide used for the control of annual grasses and some broad-leaf weeds and is also a growth regulator for control of sprouting in stored potatoes. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester and a member of benzenes.
The molecule <smiles>COc1ccc2[nH]c(nc2c1)[S@](=O)Cc1ncc(C)c(OC)c1C</smiles> is A 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole that has R configuration at the sulfur atom. It is also related to or classified as 5-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfinyl}-1H-benzimidazole .
The molecule <smiles>O(C1=CC=C(C=C1)/C=C(\O)/C(O)=O)C</smiles> is (2Z)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C1=C(C(=O)CC1)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B3.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)S(=O)(=O)O</smiles> is a carbohydrate sulfonate that is D-fructofuranose-1-phosphate in which the hydroxy group at at position 6 is replaced by a sulfo group. It has a role as a metabolite. It is a carbohydrate sulfonate and a carbohydrate phosphate. It derives from a D-fructofuranose. It is a conjugate acid of a 6-deoxy-6-sulfo-D-fructofuranose 1-phosphate(3-).
The molecule <smiles>C(CCC)C/C=C\C/C=C\C/C=C\C/C=C\CCCC(N[C@H](C(O)=O)C)=O</smiles> is an N-acyl-L-alanine resulting from the formal condensation of the amino group of L-alanine with the carboxy group of arachidonic acid. It has the role of mammalian metabolite. Its functional parent is arachidonic acid. It is a conjugate acid of N-arachidonoyl-L-alaninate. It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid . It is also related to or classified as N-acyl-L-alanine .
The molecule <smiles>C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]-3-(1-piperidinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C)C(C)CC=C</smiles> is an alkene that is hex-1-ene substituted by methyl groups at positions 4 and 5 respectively. It has a role as a metabolite. It derives from a hydride of a 1-hexene.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid and an octadecanoic acid. It is a tautomer of a 1-octadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
The molecule <smiles>CC(C)=CCC(CO)C(C)=C</smiles> is A monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has the role of pheromone. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as primary alcohol . It is also related to or classified as monoterpenoid.