mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)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 a multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of phytanoyl-CoA. It has a role as a human metabolite. It is a multi-methyl-branched fatty acyl-CoA(4-), a 3-methyl fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a phytanoyl-CoA.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)OC</smiles> is 1-[(3S,9R,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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC(=O)C2C(C(C(C)=CC3C2CCC(C3O[C@H]4O[C@H]([C@H](O)C([C@@H]4O)=O)C)C)/C=C/C=C/C=C(/CC(CC(O)C(C(=O)O)C)C)\C)=C5C(=C1C)CC(O)C5C</smiles> is Aurantinin B. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC[NH+](CC)CC.CC[NH+](CC)CC.CC[NH+](CC)CC.C1CN(CCC1C(=O)ON2C(=O)CCC2=O)C(=O)COC3=CC(=C4C=CC5=C(C=C(C6=C5C4=C3C=C6)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-]</smiles> is a fluorescent dye of absorption wavelength 401 nm and emission wavelength 421 nm derived from tris(triethylammonium)-8-hydroxypyrene-1,3,6-trisulfonate. It has a role as a fluorochrome. It contains a triethylammonium ion and an Alexa Fluor 405(3-). It derives from a hydride of a pyrene.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CCC(=O)C4)C)O)C</smiles> is an oxo-5beta-cholanic acid in which two oxo substituents are located at positions 3 and 12 together with a hydroxy substituent at position 7beta. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 3-oxo-5beta-steroid and a 7beta-hydroxy steroid. It is a conjugate acid of a 7beta-hydroxy-3,12-dioxo-5beta-cholanate.
The molecule <smiles>C1=CC(=C(C=C1/C=C/C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a hydroxycinnamic acid that is trans-caffeic acid in which the phenolic hydroxy group at position 4 has been converted into its beta-D-glucoside. It is a beta-D-glucoside, a hydroxycinnamic acid and a monosaccharide derivative. It derives from a trans-caffeic acid. It is a conjugate acid of a 4-O-beta-D-glucosyl-trans-caffeate.
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/CCCCCCCCCCCCC(=O)[O-])O</smiles> is an acyl-CoA oxoanion that is the pentaanion of (2E)-hexadecenedioyl-CoA, arising from deprotonation of phosphate, diphosphate and carboxylic acid functions; major species at pH 7.3. It is a conjugate base of a (2E)-hexadecenedioyl-CoA.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> is A UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) in which the muramoyl fragment has alpha-configuration at its anomeric centre; major species at pH 7.3. It is also related to or classified as UDP-N-acetylmuramoyl-L-alanyl-D-glutamate(4-) .
The molecule <smiles>NCCCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=O</smiles> is A dipeptide formed from L-lysine and L-proline residues. It has the role of metabolite. It is also related to or classified as dipeptide .
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 alkylglucosinolate that is the conjugate base of pentylglucosinolic acid. It is a conjugate base of a pentylglucosinolic acid.
The molecule <smiles>C1[C@@H]2[C@@H]([C@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6S,7S,8S)-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OC(CO)CO</smiles> is an endocannabinoid and an endogenous agonist of the cannabinoid receptors (CB1 and CB2). It is an ester formed from omega-6-arachidonic acid and glycerol. It has a role as a human metabolite. It is an endocannabinoid and a 2-acylglycerol 20:4. It derives from an arachidonic acid.
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4CC4)[C@H](C)CO</smiles> is 4-[(4S,5R)-5-[[cyclopropylmethyl(methyl)amino]methyl]-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2O[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)C(=O)[O-])O)O)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside, arising from deprotonation of the carboxy group; major species at pH 7.3. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-(2-O-beta-D-glucuronosyl)-beta-D-glucoside(2-).
The molecule <smiles>C1[C@H]([C@H]([C@H](O[C@]1(C(=O)O)O)[C@@H](CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)[C@H](CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)O)O)O)O)O)O)O)O</smiles> is a linear tetrasaccharide comprising three L-glycero-alpha-D-manno-heptose residues and a 3-deoxy-alpha-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-alpha-D-mannooctanoic acid, alpha-Kdo) residue in a (1->7), (1->3), (1->5) sequence.
The molecule <smiles>CCC(=O)N1[C@@H]([C@@H]([C@@H]1CO)C2=CC=CC=C2)CN(C(C)C)S(=O)(=O)C</smiles> is N-[[(2S,3S,4R)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylmethanesulfonamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8S,9R,10S)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H](N)CC(C)C)C(N)=O</smiles> is A dipeptide composed of L-leucine and L-methioninamide units joined by a peptide linkage. It is a noncompetitive inhibitor of Gap1 transport. Its functional parent is L-leucine. Its functional parent is L-methioninamide. It is also related to or classified as dipeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>OCC(O)CO[N+]([O-])=O</smiles> is A mononitroglycerol that is glycerol in which the hydrogen atom of the hydroxy group at position 1 is replaced by a nitro group. It is also related to or classified as primary alcohol . It is also related to or classified as diol .  It is also related to or classified as secondary alcohol . It is also related to or classified as mononitroglycerol.
The molecule <smiles>OC(=O)C1=C2SSC2=CC=CC1=O</smiles> is A monocarboxylic acid that is 8,9-dithiabicyclo[5.2.0]nona-1,3,6-triene substituted by a carboxy group at position 2 and an oxo group at position 3. It is a broad spectrum antibiotic produced by the marine bacterium Phaeobacter inhibens that also acts as a signalling molecule at lower concentrations. It has the role of toxin. It has the role of antibacterial agent. It has the role of signalling molecule. It has the role of marine metabolite. It has the role of bacterial metabolite.   It is also related to or classified as organic disulfide . It is also related to or classified as monocarboxylic acid, organic heterobicyclic compound, organosulfur heterocyclic compound, cyclic ketone.
The molecule <smiles>CC1=C2C=CN=CC2=C(C3=C1NC4=CC=CC=C43)C</smiles> is a organic heterotetracyclic compound that is pyrido[4,3-b]carbazole carrying two methyl substituents at positions 5 and 11. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heterotetracyclic compound, an organonitrogen heterocyclic compound, a polycyclic heteroarene and an indole alkaloid.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)C</smiles> is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol in which the alkyl and acyl groups are specified as palmityl and myristoyl. It is a 1-alkyl-2-acetyl-3-acyl-sn-glycerol and a tetradecanoate ester. It derives from a 1-O-palmityl-2-acetyl-sn-glycerol.
The molecule <smiles>OC[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is dianion of UDP-alpha-D-glucose arising from deprotonation of both free OH groups on the diphosphate moiety. It is also related to or classified as ribonucleoside 5'-diphosphate-alpha-D-glucose(2-) . It is also related to or classified as UDP-monosaccharide(2-) . It is also related to or classified as UDP-D-glucose(2-) . It is also related to or classified as NDP-alpha-D-glucose(2-) . It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1=CC(=CC=C1C(=O)[O-])N=NC2=CC=C(C=C2)S(=O)(=O)[O-]</smiles> is a benzenesulfonate resulting from the deprotonation of both the carboxy group and the sulfo group of 4-carboxy-4'-sulfoazobenzene; the major species at pH 7.3. It is a member of benzenesulfonates, a monocarboxylic acid anion and a member of azobenzenes. It is a conjugate base of a 4-carboxy-4'-sulfoazobenzene.
The molecule <smiles>CS(=O)(=O)N1C[C@@H]2[C@@H]([C@@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6S,7S,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CCCCN3[C@H]2CO)CC4=CC=NC=C4</smiles> is [(8R,9R,10R)-9-[4-(3-methoxyprop-1-ynyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)NCC(=O)[O-]</smiles> is an N-acylglycinate resulting from the deprotonation of the carboxy group of N-oleoylglycine. It is believed to be an intermediate in oleamide biosynthesis. The major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-oleoylglycine.
The molecule <smiles>C1CCC(CC1)C(=O)N2C[C@H]3[C@H]([C@@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(6R,7R,8R)-4-[cyclohexyl(oxo)methyl]-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1CCO[C@H](C1)C=C(C)C</smiles> is a rose oxide in which both of the stereocentres have R configuration. It is also known as (-)-trans-rose oxide. It is an enantiomer of a (2S,4S)-rose oxide.
The molecule <smiles>CCC(=O)OC1=CC=CC(=C1)O</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of propionic acid with one of the phenol groups of resorcinol. It is a carboxylic ester and a member of phenols. It derives from a resorcinol and a propionic acid.
The molecule <smiles>CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)C)O)O)O</smiles> is a semisynthetic echinocandin anti-fungal drug. It is active against Aspergillus and Candida species and is used for the treatment of invasive candidiasis. It is an azamacrocycle, a heterodetic cyclic peptide, a semisynthetic derivative, an echinocandin and an antibiotic antifungal drug.
The molecule <smiles>C1CC1CN2[C@H]([C@@H](C23CN(C3)C(=O)C4=CC=CC=C4F)C5=CC=CC=C5)CO</smiles> is [(2R,3S)-1-(cyclopropylmethyl)-2-(hydroxymethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-(2-fluorophenyl)methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H](CC/C=C(\\C)/C(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA.
The molecule <smiles>CSCC[C@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(N)=O</smiles> is A peptide cation that is the conjugate acid of L-Leu-L-Met-NH2, arising from the protonation of the N-terminal amino group. Major species at pH 7.3. It is a conjugate acid of L-Leu-L-Met-NH2. It is also related to or classified as peptide cation.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)C2=C3C=CC(=N)C(=C3OC4=C2C=CC(=C4S(=O)(=O)[O-])N)S(=O)(=O)[O-])C(=O)O</smiles> is the dianion of Alexa Fluor 488 para-isomer. It has a role as a fluorochrome. It is an organosulfonate oxoanion and a xanthene dye.
The molecule <smiles>C1COCCC1C(=O)N2[C@@H]([C@@H](C23CN(C3)C(=O)CC4=CN=CC=C4)C5=CC=CC=C5)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-1-[4-oxanyl(oxo)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(3-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])[NH3+])O</smiles> is zwitterionic form of L-threonine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a L-threonine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C(=CC=C1)OC)OCC[NH2+]CC2COC3=CC=CC=C3O2</smiles> is an organic cation obtained by protonation of the secondary amino function of N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine.
The molecule <smiles>CC(C)CN(C[C@@H]1[C@H]([C@@H](N1C(=O)C)CO)C2=CC=CC=C2)C(=O)C3=CC=CC=N3</smiles> is N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methylpropyl)-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxopalmitoyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an 11,12-saturated fatty acyl-CoA(4-) and a long-chain 3-oxo-fatty acyl-CoA(4-). It is a conjugate base of a 3-oxopalmitoyl-CoA.
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](O[C@@H]([C@@H]2O)O)CO)O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-galactopyranose and alpha-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-beta-D-GalpNAc.
The molecule <smiles>CCCCCC(C)C[C@H]1CO[C@@H](N[C@@H]1C(=O)OC)C2=CC=CN2</smiles> is an oxazinane alkaloid that is methyl (4S)-1,3-oxazinane-4-carboxylate substituted by a (1H-pyrrol-2-yl group at position 2 and a 2-methylheptyl group at position 5. Isolated from Celastrus angulatus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of pyrroles, an alkaloid, an oxazinane and a methyl ester.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)NO</smiles> is an aminobenzoic acid that is benzoic acid substutited by a hydroxyamino group at position 2. It has a role as a bacterial metabolite. It is an aminobenzoic acid and a member of hydroxylamines.
The molecule <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)[N+]([O-])=O</smiles> is A C-nitro compound that is a stilbene derivative having an N-methyl,N-5-carboxypentylamino group at the 4-position and a nitro substituent at the 4'-position. It has the role of epitope.  It is also related to or classified as tertiary amine . It is also related to or classified as monocarboxylic acid, C-nitro compound.
The molecule <smiles>C1=C(N=C(NC1=O)[O-])[O-]</smiles> is dianion of barbituric acid arising from deprotonation at the N-1 and C-5 positions. It is a conjugate base of a barbituric acid.
The molecule <smiles>N[C@@H](O)Cc1c[nH]c2ccccc12</smiles> is A tryptamine derivative in which a hydroxy group attached to the same carbon as the primary amino group (the S-enantiomer). It is also related to or classified as tryptamines.
The molecule <smiles>CC1=C(C(=C(C=C1)C(=O)O)N)O</smiles> is an aminobenzoic acid that is anthranilic acid substituted by a hydroxy group at position 3 and a methyl group at position 4. It has a role as a bacterial metabolite. It is a monohydroxybenzoic acid and an aminobenzoic acid. It derives from an anthranilic acid. It is a conjugate acid of a 3-hydroxy-4-methylanthranilate.
The molecule <smiles>CCCCC[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 B2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin B2.
The molecule <smiles>C[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@@H](CC3=CC=CC=C3)N</smiles> is A non-ribosomal tripeptide with antibacterial activity of sequence D-Phe-D-Ala-Trp synthesized by the bee pathogenic bacterium Paenibacillus larvae. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as secondary amine . It is also related to or classified as primary amine . It is also related to or classified as carboxylic acid . It is also related to or classified as tripeptide . It is also related to or classified as benzenes, indoles.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC2=O</smiles> is A  homodetic cyclic peptide that is a dipeptide composed of L-proline and L-tyrosine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-proline. Its functional parent is L-tyrosine.  It is also related to or classified as phenols . It is also related to or classified as dipeptide . It is also related to or classified as homodetic cyclic peptide, pyrrolopyrazine.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.
The molecule <smiles>C1CC(C1)CNC[C@@H]2[C@@H]([C@H](N2CC3CC3)CO)C4=CC=CC=C4</smiles> is [(2S,3S,4S)-4-[(cyclobutylmethylamino)methyl]-1-(cyclopropylmethyl)-3-phenyl-2-azetidinyl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[Te]C</smiles> is an  organotellurium compound in which the tellurium atom is covalently  bonded to two methyl groups. A xenobiotic metabolite produced by certain strains of bacteria exposed to tellurium containing compounds. It has the role of NMR chemical shift reference compound. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as organotellurium compound.
The molecule <smiles>C1=CC(=C(C=C1[C@@H]2[C@H](C(=O)C3=C(O2)C(=C(C=C3O)O)O)O)O)O</smiles> is a member of the class of dihydroflavonols that is the 2,3-dihydro derivative of gossypetin. It is a hexahydroxyflavanone, a member of 3'-hydroxyflavanones, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a gossypetin.
The molecule <smiles>C([C@@H]([C@@H]([C@H](C(=O)[O-])O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is a 4-hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 5-phospho-L-arabinonic acid.
The molecule <smiles>CC(C)=CCc1cccc([C@@H]2CC(=O)c3c(O)cc4OC(C)(C)C=Cc4c3O2)c1O</smiles> is an  extended flavonoid that is (2S)-flavanone substituted b y hydroxy groups at positions 5 and 2', prenyl group at position  3 and a gem-dimethylpyran ring fused across positions 7 and 8. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of plant metabolite. It is also related to or classified as organic heterotricyclic compound, dihydroxyflavanone, extended flavonoid.
The molecule <smiles>[B-]1(N2C(=CC=C2C3=CC=C(C=C3)OCC(=O)OC)C=C4[N+]1=C(C=C4)C5=CC=CS5)(F)F</smiles> is a BODIPY dye and a methyl ester. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>C1=CC=C(C=C1)[C@H]2[C@@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2R,3S,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=C[C@H]1C2=C(C[C@@H]3N1C(=O)[C@@H]4CCCN4C3=O)C5=CC=CC=C5N2)C</smiles> is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid, consisting of fumitremorgin C lacking the 9-methoxy substituent. It has a role as a mycotoxin. It is an indole alkaloid and an organic heteropentacyclic compound.
The molecule <smiles>CC(C)NC(=O)N1CC2(C1)[C@H]([C@H](N2C(=O)C3=CC=CC=N3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-[oxo(2-pyridinyl)methyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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(C(CCC)CCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is valproyl-CoA(4-). Its functional parent is valproate. It is also related to or classified as acyl-CoA(4-) .