mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)S(=O)(=O)C3=CC=CC(=C3)OC)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-3-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1nc2n([C@H]3C[C@H](O)[C@@H](CO)O3)c(O)nc2c(=O)[nH]1</smiles> is guanosine substituted at the purine 8-position by a hydroxy group. It is used as a biomarker of oxidative DNA damage. It has the role of biomarker. It is also related to or classified as guanosines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3)N=N2)[C@H](C)CO</smiles> is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has the role of surfactant. It has the role of mouse metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as phosphatidylcholine 32:0 . It is also related to or classified as 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CC[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is an 18-HEPE that consists of (5Z,8Z,11Z,14Z,16E)-icosapentaenoic in which the 18-hydroxy group has S-configuration. It has a role as an anti-inflammatory agent, a human blood serum metabolite and a human xenobiotic metabolite. It is a conjugate acid of a 18(S)-HEPE(1-). It is an enantiomer of a 18(R)-HEPE.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-oleoylphosphatidylethanolamine in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a heptadecanoic acid. It is a conjugate acid of a N-oleoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O</smiles> is an amino disaccharide consisting of alpha-L-rhamnose having an N-acetyl beta-D-glucosaminyl residue attached at the 3-position. It is an amino disaccharide and a glycosylrhamnose derivative.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)CCC3=CC=C(O)C=C3)CO</smiles> is 3-(4-Hydroxyphenyl)-1-[2-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NC1=CC=C(O)C=C1</smiles> is A member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has the role of ferroptosis inducer. It has the role of geroprotector. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of xenobiotic. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of hepatotoxic agent. It has the role of cyclooxygenase 3 inhibitor. It has the role of environmental contaminant. It has the role of human blood serum metabolite. Its functional parent is 4-aminophenol.  It is also related to or classified as phenols . It is also related to or classified as acetamides.
The molecule <smiles>O1C([C@H](CC=2C=CC=CC2)[C@H]([C@@H](OC([C@H](C1)NC(C=3N=CC=C(C3OCOC(C(C)C)=O)OC)=O)=O)C)OC(=O)C(C)C)=O</smiles> is A carboxamide resulting from the formal condensation of the carboxy group of 3-[(isobutyryloxy)methoxy]-4-methoxypyridine-2-carboxylic acid with the amino group of (3S,6S,7R,8R)-3-amino-8-benzyl-6-methyl-4,9-dioxo-1,5-dioxonan-7-yl 2-methylpropanoate. Introduced by Dow AgroSciences, it is an antibiotic fungicide with a new target site for disease control in Septoria species. It has the role of agrochemical. It is also related to or classified as secondary carboxamide . It is also related to or classified as lactone . It is also related to or classified as pyridines, acetal, antibiotic fungicide.
The molecule <smiles>CC1C=CC2(C1C2)C(C)C</smiles> is a thujene that has a bicyclo[3.1.0]hex-2-ene skeleton which is substituted at positions 1 and 4 by isopropyl and methyl groups, respectively. It has a role as a plant metabolite. It is a thujene and a polycyclic olefin.
The molecule <smiles>C([C@@H]1[C@H](C(=O)[C@H](C(O1)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 3-dehydro-D-glucose-6-phosphate. It is a conjugate base of a 3-dehydro-D-glucose-6-phosphate.
The molecule <smiles>Oc1c(Cl)cc(c(Cl)c1Cl)-c1ccc(Cl)c(Cl)c1Cl</smiles> is 2,2',3,3',4',5-Hexachloro-4-biphenylol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>O1[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1C</smiles> is an alpha-L-Fucp-(1->6)-D-Galp in which the carbon bearing the anomeric hydroxy group has beta configuration. Its functional parent is beta-D-galactose. It is also related to or classified as alpha-L-Fucp-(1->6)-D-Galp .
The molecule <smiles>O[C@@]1([C@@]2([C@]([C@H](OC(=O)CCC3=CC=C(O)C=C3)C1)(C(=COC2O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C(OC)=O)[H])[H])C</smiles> is methyl (4aS,5R,7S,7aS)-7-hydroxy-5-[3-(4-hydroxyphenyl)propanoyloxy]-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCC(=O)N5</smiles> is a 13 amino acid peptide hormone which is found in the central nervous system and the gastrointestinal tract. It behaves as a neurotransmitter in the brain, as a hormone in the gut, and also as a neuromodulator. It is implicated in the pathophysiology of several CNS disorders (including schizophrenia, Parkinson's disease, drug abuse, pain, cancer, inflammation, eating disorders and central control of blood pressure) due to its association with a wide variety of neurotransmitter systems such as dopaminergic, sertonergic, glutamatergic, GABAergic, and cholinergic systems. It has a role as a human metabolite, a mitogen, a neurotransmitter and a vulnerary. It is a conjugate base of a neurotensin(1+).
The molecule <smiles>C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar having 2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose as the amino sugar component. It is an UDP-amino sugar and a secondary alpha-hydroxy ketone. It is a conjugate acid of an UDP-2-acetamido-2,6-dideoxy-alpha-D-xylo-hex-4-ulose(2-).
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=CC=NC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>CC1CCC2=C(C1)OC=C2C</smiles> is a monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has a role as a nematicide and a plant metabolite. It is a member of 1-benzofurans and a monoterpenoid.
The molecule <smiles>O1[C@@H]([C@H](OC2O[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@@H](O[C@@H]3CO)O)CO</smiles> is A galactotriose consisting of D-galactopyranose, alpha-D-galactopyranose and beta-D-galactopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as galactotriose, partially-defined glycan.
The molecule <smiles>CN(C)C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)O)N</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a dimethylamino group. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide and a tertiary amino compound. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion resulting from the deprotonation of the carboxy group of henicosanoic acid. Major species at pH 7.3. It is a straight-chain saturated fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 21:0. It is a conjugate base of a henicosanoic acid.
The molecule <smiles>Clc1cc(Cl)c(c(Cl)c1)-c1c(Cl)cc(Cl)cc1Cl</smiles> is A hexachlorobiphenyl that is biphenyl in which both of the phenyl rings are substituted at positons 2, 4, and 6 by chlorines. It is also related to or classified as trichlorobenzene . It is also related to or classified as hexachlorobiphenyl.
The molecule <smiles>[O-]C(=O)c1ccccc1-c1c2cc(Br)c([O-])c(Br)c2oc2c(Br)c(=O)c(Br)cc12</smiles> is A carboxylic acid anion resulting from the removal of protons from the phenolic hydroxy group and the carboxy group of 2',4',5',7'-tetrabromofluorescein. It has the role of fluorochrome. It is also related to or classified as benzoates, phenolate anion.
The molecule <smiles>O(C1C(C2(C(C3C(CC2)(C4C(=CC3)C(C(O)C(OC5OC(C(O)C(O)C5O)CO)C4)(C)C)C)(C1)C)C)C(O)(C)C(=O)CCC(O)(C)C)C(=O)C</smiles> is [17-(2,6-Dihydroxy-6-methyl-3-oxoheptan-2-yl)-3-hydroxy-4,4,9,13,14-pentamethyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)O)/C)/C)C</smiles> is a class II yanuthone that is 5,6-epoxy-cyclohex-2-en-1-one which is substituted at positions 3, 4, and 6 by methoxy, hydroxy, and trans,trans-farnesyl groups, respectively (the 4S,5R,6R stereoisomer). Isolated from the filamentous fungus Aspergillus niger, it shows antifungal activity towards the pathogenic yeast Candida albicans (IC50 = 51.7 +-4.7 muM). It has a role as an Aspergillus metabolite and an antifungal agent. It is a class II yanuthone, an enol ether and a secondary alcohol. It derives from a (2-trans,6-trans)-farnesol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=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 beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is eicosanoyl. It has a role as a mouse metabolite. It derives from an icosanoic acid.
The molecule <smiles>N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is 1-amino-1-deoxy-scyllo-inositol. Its functional parent is scyllo-inositol. It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1=CC(=C(N1)/C=C\\2/C3=C(C=CC(=C3)Cl)NC2=O)C</smiles> is a member of the class of oxindoles that is 5-chlorooxindole in which the two hydrogens at position 3 are replaced by a (3,5-dimethylpyrrol-2-yl)methylidene group. It has a role as a vascular endothelial growth factor receptor antagonist. It is a member of pyrroles, a member of oxindoles and an organochlorine compound.
The molecule <smiles>[S@](=O)(C=1C=2NC=C(O)C=3C2N(C4=CC(=O)C=CC34)C(C1)=O)C</smiles> is Curtisin. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C(CO)[NH+](CCO)CCO</smiles> is an organic cation obtained by protonation of the tertiary amino group of triethanolamine. It has a role as a buffer. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a triethanolamine.
The molecule <smiles>CCC1(C(=O)NCNC1=O)C2=CC=CC=C2</smiles> is a pyrimidone that is dihydropyrimidine-4,6(1H,5H)-dione substituted by an ethyl and a phenyl group at position 5. It is used as an anticonvulsant for treatment of various types of seizures. It has a role as an environmental contaminant, a xenobiotic and an anticonvulsant.
The molecule <smiles>Oc1c(Cl)cc(Cl)c(Cl)c1-c1cc(Cl)cc(Cl)c1Cl</smiles> is 2,2',3,3',5,5'-Hexachloro-6-biphenylol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=C(C=C3)C)[C@@H](C)CO</smiles> is N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (4-methylphenyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC/C=C/CCCCCCCCC(=O)O</smiles> is a heptadecenoic acid having its double bond in the 10-position. It is a conjugate acid of a 10-heptadecenoate.
The molecule <smiles>Clc1ccccc1-c1cc(Cl)c(Cl)cc1Cl</smiles> is A tetrachlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 4, 5, and 2' are replaced by chlorines. It is also related to or classified as trichlorobenzene . It is also related to or classified as tetrachlorobiphenyl, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C)N=N2)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylmethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC(=O)[O-]</smiles> is a short-chain fatty acid anion that is the conjugate base of valeric acid; present in ester form as component of many steroid-based pharmaceuticals. It has a role as a plant metabolite. It is a short-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a valeric acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-galacopyranose and 2-acetamido-2-deoxy-beta-D-galactopyranose residues joined in sequence by a (1->4) glycosidic linkage. It is an amino disaccharide and a member of acetamides. It derives from a N-acetyl-beta-D-galactosamine and a beta-D-galactose.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone and a spiro-epoxide.
The molecule <smiles>OC1(C/C(=N\CC(O)=O)/C(OC)=C(N)C1)CO</smiles> is Palythine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+]</smiles> is an indicator dye that is blue-violet at pH 3.0 and red at pH 5.0. It contains a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate). It derives from a 3,3'-(biphenyl-4,4'-diyldidiazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonic acid).
The molecule <smiles>C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O</smiles> is a steroid glucuronide anion that is the conjugate base of 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3beta,17beta-diol 17-O-(beta-D-glucuronide).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (13Z,16Z,19Z)-3-oxodocosatrienoic acid. It is an unsaturated fatty acyl-CoA, a long-chain fatty acyl-CoA, a 3-oxo-fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (13Z,16Z,19Z)-3-oxodocosatrienoyl-CoA(4-).
The molecule <smiles>CN(C)c1ccc(cc1)-c1cnc(o1)-c1ccc(cc1)S(=O)(=O)NCCNC(=O)c1c(F)c(F)c(F)c(F)c1F</smiles> is ER-Tracke Blue-White DPX dye. It has the role of fluorochrome. Its functional parent is dapoxyl (2-aminoethyl)sulfonamide. It is also related to or classified as benzamides.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)C(O)=O</smiles> is UDP-N-acetyl-D-galactosaminuronic acid. It is a conjugate acid of UDP-N-acetyl-alpha-D-galactosaminuronate(3-). It is also related to or classified as pyrimidine nucleotide-sugar.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3C(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O)O)O)O)O</smiles> is an aryl beta-D-glucoside that is 3-hydroxyphloretin in which the hydroxyl hydrogen at position 2' is replaced by a 6-O-beta-D-xylosyl-beta-D-glucosyl group. It is an aryl beta-D-glucoside, a member of dihydrochalcones, a disaccharide derivative and a polyphenol. It derives from a phloretin.
The molecule <smiles>COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC.Cl.Cl.Cl.Cl</smiles> is a hydrochloride obtained by combining methoctramine with four molar equivalents of hydrochloric acid. It has a role as a muscarinic antagonist. It contains a methoctramine(4+).
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2N1C(=O)[C@H](NC1(C)C)c1ccccc1)C(O)=O</smiles> is hetacillin. It has the role of antibacterial drug. It is a conjugate acid of hetacillin(1-). It is also related to or classified as penicillin .
The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1C(CC)C</smiles> is Cyclo-Ile-Pro-diketopiperazine. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCC1=CC=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 4-pentylcinnamoyl group. It is a transient receptor potential (TRP) channel blocker and phospholipase A2 (PLA2) inhibitor. It has a role as an EC 3.1.1.4 (phospholipase A2) inhibitor and a TRP channel blocker. It is an amidobenzoic acid, a member of cinnamamides and a secondary carboxamide.
The molecule <smiles>C(CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)CCCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. Its functional parent is 13-hydroxyoctadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 13-(octadecanoyloxy)octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CC(=CCC1=CC(=C(C=C1O)OC)C(=O)[C@H](CC2=CC=C(C=C2)O)O)C</smiles> is a member of the class of dihydrochalcones that is alpha-hydroxydihydrochalcone substituted by hydroxy groups at positions 4 and 4', a methoxy group at position 2' and a prenyl group at position 5'. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydrochalcones, a member of phenols, a monomethoxybenzene, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC</smiles> is a member of the class of quinazolines that is quinazoline substituted by an amino group at position 4, methoxy groups at positions 6 and 7 and a piperazin-1-yl group at position 2 which in turn is substituted by a 2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl group at position 4. An antihypertensive agent, it is used in the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist, an antineoplastic agent, a vasodilator agent and an antihyperplasia drug. It is a member of quinazolines, a N-acylpiperazine, a N-arylpiperazine, a benzodioxine, a monocarboxylic acid amide and an aromatic amine.
The molecule <smiles>CNCCC1=CC(OC)=C(OC)C(OC)=C1</smiles> is A member of the class of methoxybenzenes that is benzene substituted by a 2-(methylamino)ethyl at position 1 and by methoxy groups at positions 3, 4, and 5. It has the role of plant metabolite. Its functional parent is mescaline. It is also related to or classified as phenethylamine alkaloid, secondary amino compound, methoxybenzenes.
The molecule <smiles>CNCCP(O)(O)=O</smiles> is A phosphonic acid having a 2-methylaminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=CC=NC=C3)[C@H](C)CO</smiles> is N-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-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>C(CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)CCCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 13-(octadecanoyloxy)octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=O)/C)/C)/C)C</smiles> is a seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N</smiles> is a tripeptide composed of L-phenylalanine, L-valine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-phenylalanine, a L-valine and a L-aspartic acid.
The molecule <smiles>O=C1NC(C2C31C(C=C(C2C)C)C=C(CCC(O)C(=O)C(O)CC3=O)C)CC(C)C</smiles> is (9E)-4,6-Dihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,5,18-trione. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>S1C=C(C(N(C2=C(C=C(C=C2C)C)C)C(=O)CN3N=NC=4C3=CC=CC4)C(=O)NC(C)(C)C)C=C1</smiles> is 2-(N-[2-(Benzotriazol-1-yl)acetyl]-2,4,6-trimethylanilino)-N-tert-butyl-2-thiophen-3-ylacetamide. It has the role of anticoronaviral agent. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C1C(C(CC1)CC(O)=O)CC=CCC</smiles> is 2-(3-Oxo-2-pent-2-enylcyclopentyl)acetic acid. Its functional parent is jasmonic acid. It is also related to or classified as Jasmonate derivatives.