mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is A 3-hydroxy fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-hydroxydecanoyl-CoA; major species at pH 7.3. It is also related to or classified as 3-hydroxy fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)O</smiles> is a tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has a role as a Chaetomium metabolite.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C([O-])=O</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion, carbohydrate acid derivative anion.
The molecule <smiles>CC(=C)[C@@H](CCC(=O)C)CC(=O)O</smiles> is an optically active form of 3-isopropenyl-6-oxoheptanoic acid having (3S)-configuration. It derives from a (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate acid of a (3S)-3-isopropenyl-6-oxoheptanoate. It is an enantiomer of a (3R)-3-isopropenyl-6-oxoheptanoic acid.
The molecule <smiles>CC(C)C[C@@]([H])(C(=O)OC)\N=C(\C=1C=CC(=CC1C2=CC=CC3=CC=CC=C32)NC[C@@](CS)([H])N)/O.C(C(F)(F)F)(=O)O</smiles> is GGTI 298 trifluoroacetate. It has the role of EC 2.5.1.59 (protein geranylgeranyltransferase type I) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(=O)CCCC#CC/C=C\C/C=C\C/C=C\CCCCC</smiles> is 5,6-dehydro Arachidonic Acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@@]12CC(C)(C)C[C@@H](O)[C@]1(C)CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(CO)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>C1=CC(=CC=C1N2C(=O)C(=C(C2=O)Cl)Cl)F</smiles> is a maleimide that is substituted at positions 3 and 4 by chlorines and on the nitrogen by a p-fluorophenyl group. Previously used as a fungicide (now obsolete). It has a role as an antifungal agrochemical. It is an organofluorine pesticide, a member of maleimides, an organochlorine pesticide, a dicarboximide fungicide and a member of monofluorobenzenes.
The molecule <smiles>C(CCCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is heptadecanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d34:1) . It is also related to or classified as ceramide .
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)N)[C@H]3O</smiles> is an L-asparaginyl derivative that is the ester obtained by formal condensation of the carboxy group of L-asparagine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-asparagine derivative.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2CC3=CC(N4[C@](CSC4=C3C5CC5)([H])C(=O)O)=O</smiles> is PTP1B inhibitor. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is cholest-4-ene substituted by an oxo group at position 3. It has a role as a human metabolite and a plant metabolite. It is a cholestanoid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>[O-]C(=O)CC(=CC([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid trianion that is the conjugate base of aconitic acid. It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-alpha-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CC1=CC(=O)C(=O)C=C1[O-]</smiles> is an organic anion obtained by deprotonation of the hydroxy group of 2-hydroxy-5-methylquinone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2-hydroxy-5-methylquinone.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CC(=O)O)[C@H]3O</smiles> is an L-aspartic acid derivative that is the ester obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as alpha-amino acid ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-aspartic acid derivative.
The molecule <smiles>CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>CCCCCC(=O)N</smiles> is a fatty amide of hexanoic acid. It is a primary carboxamide and a primary fatty amide. It derives from a hexanoic acid.
The molecule <smiles>O([C@H]([C@H](OC(=O)CC(CC(O)=O)C(O)=O)[C@@H](CCCC)C)C[C@H](C[C@H](O)CCCC[C@@H](O)C(O)[C@H](O)CN)C)C(=O)CC(CC(O)=O)C(O)=O</smiles> is Hydroxy-fumonisin C1. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H]C(=O)[C@@H]([NH3+])Cc1c[nH]cn1</smiles> is an organic cation that is the conjugate acid of L-histidinal, arising from protonation of the amino group; major species at pH 7.3. It is a conjugate acid of L-histidinal. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is an N-tetracosenoylsphingosine in which the double bond in the ceramide acyl group is located at position 15 (the Z-geoisomer. It has a role as a mouse metabolite. It is a N-tetracosenoylsphingosine and a Cer(d42:2). It derives from a (15Z)-tetracosenoic acid.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OP(O)(=O)c1ccccc1)C(=O)OCCCCCC(=O)NCCC(O)=O)N2C</smiles> is an azabicycloalkane that consists of ecgonine having phenylphosphonyl and alkyl groups attached to the hydroxy and carboxy groups respectively. Used as a transition state analogue of cocaine. It has the role of hapten. Its functional parent is ecgonine. It is also related to or classified as beta-alanine derivative, organic phosphonate, azabicycloalkane.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is a ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of an Ins-1-P-Cer(t18:0/2-OH-24:0)(1-).
The molecule <smiles>COC1=C(C=CC(=C1)O)C2=CC3=C(O2)C=CC(=C3)CCCO</smiles> is a member of the class of benzofurans that is 1-benzofuran substituted by a 3-hydroxypropyl group at position 5 and a 4-hydroxy-2-methoxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as a plant metabolite, a NF-kappaB inhibitor, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor and an anti-inflammatory agent. It is a member of benzofurans, a member of phenols, a monomethoxybenzene and a primary alcohol.
The molecule <smiles>CS(=O)(=O)OCCCCOS(C)(=O)=O</smiles> is A methanesulfonate ester that is butane-1,4-diol in which the hydrogens of the hydroxy groups are replaced by methanesulfonyl groups. An alkylating antineoplastic agent, it is used for the treatment of chronic myeloid leukemia (although it has been largely replaced by newer drugs). It is also used as an insect sterilant. It has the role of alkylating agent. It has the role of antineoplastic agent. It has the role of carcinogenic agent. It has the role of teratogenic agent. It has the role of insect sterilant. Its functional parent is butane-1,4-diol. It is also related to or classified as methanesulfonate ester .
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[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@H]4O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is A linear amino tetrasaccharide consisting of beta-D-galactosyl, N-acetyl-alpha-D-glucosaminyl, beta-D-galactosyl and N-acetyl-alpha-D-glucosamine residues linked glycosidically in a (1->3), (1->3) and (1->4) sequence. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide, carbohydrates and carbohydrate derivatives.
The molecule <smiles>OC(=O)CCCCCC(=O)CC(=O)N[C@H]1CCOC1=O</smiles> is an N-acyl-L-homoserine lactone having 8-carboxy-3-oxooctanoyl as the acyl substituent.  It is also related to or classified as N-acyl-L-homoserine lactone . It is also related to or classified as dicarboxylic acid monoamide.
The molecule <smiles>COC1=CC(=CC2=C1OC(=C2)C3=CC4=C(C=C3)OCO4)CCCO</smiles> is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated from Styrax agrestis. It has a role as a plant metabolite. It is a member of 1-benzofurans, an aromatic ether, a member of benzodioxoles and a primary alcohol. It derives from a hydride of a 1-benzofuran.
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](N)CS)[C@H]3O</smiles> is an L-cysteinyl ester obtained by formal condensation of the carboxy group of L-cysteine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate.   It is also related to or classified as L-cysteinyl ester . It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate.
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)CCC/C=C/CCCCCCCC)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (5E)-tetradecenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of 8-oxo-dGMP. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)N[C@@H](CO)C(=O)O</smiles> is an N-acyl-amino acid resulting from the formal condensation of the carboxy group of arachidonic acid with the amino group of L-serine. It is an endocannabinoid-like lipid isolated from bovine brains. It has a role as a cannabinoid receptor agonist, a vasodilator agent, a pro-angiogenic agent, a neuroprotective agent and a mammalian metabolite. It derives from an arachidonic acid and a L-serine. It is a conjugate acid of a N-arachidonoyl-L-serine(1-).
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of tricosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tricosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d40:1) . It is also related to or classified as ceramide .
The molecule <smiles>C[C@@H](/C=C\\C/C=C\\C[C@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O</smiles> is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-monophosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It is a conjugate acid of 8-oxo-dGMP(2-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-monophosphate.
The molecule <smiles>C1=CN=C[N-]1</smiles> is an organic nitrogen anion that is the conjugate base of 1H-imidazole. It is a conjugate base of a 1H-imidazole.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP([O-])(=O)OP([O-])(=O)OP(O)([O-])=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A 2'-deoxyribonucleoside triphosphate oxoanion that is a trianion of 8-oxo-dGTP arising from partial deprotonation of the triphosphate OH groups. It is a conjugate acid of 8-oxo-dGTP(4-). It is also related to or classified as 2'-deoxyribonucleoside triphosphate oxoanion.
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-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)N</smiles> is an organophosphate oxoanion that is the pentaanionic form of adenosine 5'-tetraphosphate. It is a conjugate base of an adenosine 5'-(pentahydrogen tetraphosphate).
The molecule <smiles>NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H](NC(=O)[H])CCSC)[C@H]3O</smiles> is an L-methionine derivative that is the ester obtained by formal condensation of the carboxy group of N-formyl-L-methionine with the 3'-hydroxy group of AMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is adenosine 5'-monophosphate. Its functional parent is N-formyl-L-methionine. It is also related to or classified as purine ribonucleoside 5'-monophosphate, adenosine 5'-phosphate, L-methionine derivative.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NC(=O)c1ccccc1)c1ccccc1)C(O)=O</smiles> is A penicillin that is the N-benzoyl derivative of ampicillin. It is also related to or classified as penicillin .
The molecule <smiles>C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion and N-acylglycinate that is the dianion of sulfoglycolithocholic acid arising from deprotonation of carboxylic acid and sulfate functions; major species at pH 7.3. It has a role as a human metabolite. It is a steroid sulfate oxoanion, a N-acylglycinate and a sulfoglycolithocholate anion. It is a conjugate base of a sulfoglycolithocholic acid.
The molecule <smiles>[O-]I</smiles> is A monovalent inorganic anion obtained by deprotonation of hypoiodous acid. It is also related to or classified as iodine oxoanion, iodine oxide, monovalent inorganic anion.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O3)c(=O)[nH]c2c(=O)[nH]1</smiles> is A purine 2'-deoxyribonucleoside 5'-triphosphate having 8-oxo-7,8-dihydroguanine as the nucleobase. It has the role of mutagen. It is a conjugate acid of 8-oxo-dGTP(3-). It is also related to or classified as purine 2'-deoxyribonucleoside 5'-triphosphate.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=O)N</smiles> is a monocarboxylic acid anion that is the conjugate base of maleamic acid. It is a conjugate base of a maleamic acid.
The molecule <smiles>[H]C(=O)C(\CC)=C\CCC</smiles> is A 2-ethyl-2-hexenal in which the double bond adopts a trans-configuration. It has the role of animal metabolite. It is also related to or classified as 2-ethyl-2-hexenal .
The molecule <smiles>COC1=CC=C2C(=C1)C=C(C(C3=NN=NN3CCC4=CC=CC=C4)N5CCN(CC5)C6=CC=CC(=C6)C(F)(F)F)C(N2)=O</smiles> is GT-951. It has the role of glutamate transporter activator. It is also related to or classified as organic molecular entity.
The molecule <smiles>S(OC=1C=C2OC(=CC(=O)C2=C(O)C1OC)C3=CC=C(O)C=C3)(O)(=O)=O</smiles> is Hispidulin 7-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphocholine in which the acyl groups at positions 1 and 2 are specified as octadecanoyl and pentanoyl respectively. It derives from an octadecanoic acid and a valeric acid.
The molecule <smiles>N[C@@H](C[S])C(O)=O</smiles> is A cysteinyl radical derived from L-cysteine. It has the role of fundamental metabolite. Its functional parent is L-cysteine. It is also related to or classified as cysteinyl radical . It is also related to or classified as L-amino acid radical.
The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 5(S),8(R)-DiHODE. The major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as octadecanoid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCC(C)CC)O</smiles> is a ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a 14-methylhexadecasphingosine and a hexadecanoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/[C@H](O)CC[C@@H](O)CCCC(O)=O</smiles> is A dihydroxy monocarboxylic acid that is the (5S,8R)-dihydroxy derivative of linoleic acid. Its functional parent is linoleic acid. It is a conjugate acid of 5(S),8(R)-DiHODE(1-). It is also related to or classified as dihydroxy monocarboxylic acid, octadecanoid.
The molecule <smiles>CCCCCCCCC/C=C(/C(=O)O)\\[O-]</smiles> is an unsaturated fatty acid anion obtained by the formal deprotonation of the carboxy group of 2-hydroxydodec-2-enoic acid [the (minor) enol tautomer of 2-oxododecanoic acid]; major microspecies of the enol tautomer at pH 7.3. It is a medium-chain fatty acid anion, a 2-hydroxy fatty acid anion, a hydroxy monounsaturated fatty acid anion and an enol. It derives from a dodecanoate. It is a conjugate base of a 2-hydroxydodec-2-enoic acid. It is a tautomer of a 2-oxododecanoate.
The molecule <smiles>CCCCCC/C(/[H])=C(/[H])\CC/C(/[H])=C(/[H])\CCCCCCCCCCCCCCCCC</smiles> is (7Z,11Z)-nonacosadiene. It has the role of pheromone. It is also related to or classified as organic molecular entity.
The molecule <smiles>COC(=O)c1nc(nc(N)c1Cl)C1CC1</smiles> is A pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has the role of herbicide. It has the role of synthetic auxin. Its functional parent is aminocyclopyrachlor. It is also related to or classified as methyl ester . It is also related to or classified as organochlorine pesticide, pyrimidinecarboxylate ester, primary amino compound.
The molecule <smiles>C1=C[As]C=C1</smiles> is that one of the three tautomers of arsole that has the double bonds at positions 2 and 4. It is a tautomer of a 3H-arsole and a 2H-arsole.
The molecule <smiles>C(CCCCCCCCCCCCCCC)(=O)N[C@H]([C@@H](/C=C/CCCCCCCCC(CC)C)O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexadecanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexadecanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as ceramide .
The molecule <smiles>[H][C@]12SCC(CSc3nc(C)c(CC(O)=O)s3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A cephalosporin compound having 5-(carboxymethyl)-4-methyl-1,3-thiazol-2-yl]sulfanyl}methyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It has the role of antibacterial drug. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It is also related to or classified as cephalosporin . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyuridine 5'-monophosphate (dUMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a pyrimidine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a dUMP.
The molecule <smiles>O[C@@H](C(N1C=2C(C(=C1)C(OC)=O)=CC=CC2)(C)C)CO</smiles> is 1H-indole-3-carboxylic acid, 1-(2,3-dihydroxy-1,1-dimethylpropyl) methyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C([C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(CCCCCCC/C=C\CCCCCCCC)=O)O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO</smiles> is A beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine in which the ceramide N-acyl group is specified as (9Z)-octadecenoyl. It is also related to or classified as beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1)-N-acylsphingosine .
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OCCCN5CCOCC5</smiles> is a member of the class of quinazolines that is quinazoline which is substituted at positions 4, 6 and 7 by a (4-benzamidophenyl)nitrilo group, methoxy group and a 3-(morpholin-4-yl)propoxy group, respectively. It is an ATP-competitive inhibitor of Aurora A and Aurora B kinases with IC50 of 110 nM and 130 nM, respectively. It has a role as an Aurora kinase inhibitor, an antineoplastic agent and an apoptosis inducer. It is a member of benzamides, a member of quinazolines, an aromatic ether, a member of morpholines, a polyether, a secondary amino compound and a tertiary amino compound.
The molecule <smiles>OC(=O)CCP(CCC(O)=O)CCC(O)=O</smiles> is A tertiary phosphine in which phosphane is substituted with three 2-carboxyethyl groups. It is a commonly used reducing agent. It has the role of reducing agent. It is also related to or classified as tricarboxylic acid, phosphine derivative.
The molecule <smiles>CC(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](CO)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)COS(=O)(=O)O)O)O)O</smiles> is an aminodisaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 3 has been converted into the 6-O-sulfo-beta-D-galactopyranose derivative. It is an O-acyl carbohydrate, an amino disaccharide, a member of acetamides and an oligosaccharide sulfate.