mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(CCCCC(=O)O)[O-]</smiles> is an organophosphonate oxoanion that is a nitrophenyl phosphonate hapten and transition-state analogue derived from pentanoic acid, with affinity for the germline precursor to catalytic antibody 48G7. It has a role as an epitope. It is a C-nitro compound, a monocarboxylic acid and an organophosphonate oxoanion.
The molecule <smiles>CN1CCC(CC1)N1CCN(CC1)C(=O)[C@@H](CC1=CC2=C(NN=C2)C(C)=C1)NC(=O)N1CCC(CC1)C1=CC2=C(NC1=O)C=CC=C2</smiles> is A member of the class of ureas that is urea in which both amino groups are replaced by 4-(2-oxo-1,2-dihydroquinolin-3-yl)piperidin-1-yl and {(2R)-3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl}amino groups. It is a calcitonin gene-related peptide receptor antagonist whose hydrochloride salt has been approved by the FDA for the acute treatment of migraine. It has the role of calcitonin gene-related peptide receptor antagonist. It is also related to or classified as quinolone, indazoles, N-acylpiperazine, ureas, piperidinecarboxamide, piperidines.
The molecule <smiles>Cl[H].Cl[H].CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> is ICR-170. It has the role of intercalator. It is also related to or classified as acridines.
The molecule <smiles>COC1=C(C(=CC=C1)OC)OC</smiles> is a methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has a role as a plant metabolite.
The molecule <smiles>O=C(OC)/C=C/CCCCCCC(=O)OC</smiles> is 1,10-dimethyl ester-2-decenedioic acid. It is also related to or classified as fatty acid methyl ester .
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)C</smiles> is 1-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-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>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC(C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C</smiles> is an N-acetyl-beta-D-glycosaminyl glycopeptide consisting of an N-acetyl-beta-D-glycosaminyl-(1->4)-N-acetylmuramoyl moiety attached to the amino terminus of the tetrapeptide L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine via an amide linkage. It is a conjugate acid of a N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-).
The molecule <smiles>[H][C@@](C)(CCC=C(C)C(=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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is 3alpha,7alpha-dihydroxy-5beta-cholest-24-enoyl-CoA. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>C=CC[S@](=O)C[C@@H](C(=O)O)N</smiles> is an L-alanine derivative in which one of the methyl hydrogens of L-alanine has been replaced by an (S)-allylsulfinyl group. It has a role as a plant metabolite, an antioxidant, a cardioprotective agent, a neuroprotective agent and an antimicrobial agent. It is a non-proteinogenic alpha-amino acid, a L-cysteine derivative, a L-alanine derivative, a sulfoxide and an olefinic compound. It is a tautomer of an alliin zwitterion.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-galactose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose(2-).
The molecule <smiles>O(C[C@@H](COC(CCCCCCCCC)=O)OC(CCCCCCCCCCCCCCCCC)=O)P(=O)(O)O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate (sn-phosphatidic acid) in which the acyl groups at positions 1 and 2 are specified as decanoyl and stearoyl respectively. It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate . It is also related to or classified as octadecanoate ester . It is also related to or classified as decanoate ester . It is also related to or classified as phosphatidic acid .
The molecule <smiles>[H+]</smiles> is the general name for the hydrogen nucleus, to be used without regard to the hydrogen nuclear mass (either for hydrogen in its natural abundance or where it is not desired to distinguish between the isotopes). It is a member of atomic nucleus, a monoatomic hydrogen, a monoatomic monocation and a monovalent inorganic cation.
The molecule <smiles>O=C/1N[C@@H](C(=O)N\C1=C/C=2NC=NC2)[C@H](CC)C</smiles> is JBIR-74. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CCC)C[C@@H](\C=C\C=C/C/C=C\C/C=C\CCCC(NCC([O-])=O)=O)OO</smiles> is A monocarboxylic acid anion that is the conjugate base of N-[(15S)-hydroperoxy-(5Z,8Z,11Z,13E)-icosatetraenoyl]glycine, 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[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is an anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin A and an aclacinomycin A zwitterion.
The molecule <smiles>CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3.Cl.Cl</smiles> is a hydrochloride obtained by combining eprazinone with two molar equivalents of hydrochloric acid. It has a role as a mucolytic. It contains an eprazinone(2+).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCC#CC\C=C/CCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion and the conjugate base of crepenynic acid, arising from deprotonation of the carboxylic acid group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, straight-chain fatty acid anion.
The molecule <smiles>C(C(C(=O)O)OCC(=O)O)C(=O)O</smiles> is the carboxymethoxy derivative of succinic acid. It derives from a succinic acid. It is a conjugate acid of a 2-(carboxylatomethoxy)succinate(3-).
The molecule <smiles>CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC</smiles> is an aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has a role as a platelet aggregation inhibitor, a NF-kappaB inhibitor, an antitussive, an antibacterial agent, a muscle relaxant, an antineoplastic agent, a plant metabolite and a rat metabolite. It is an aporphine alkaloid, a polyether, an organic heterotetracyclic compound and a tertiary amino compound. It is a conjugate base of a (S)-glaucine(1+).
The molecule <smiles>C[C@@H]1O[C@@H](Oc2c(oc3cc([O-])cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O</smiles> is conjugate base of quercitrin arising from selective deprotonation of the 7-hydroxy group; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-]</smiles> is a divalent inorganic anion obtained by removal of both protons from dichromic acid. It is a chromium oxoanion and a divalent inorganic anion. It is a conjugate base of a hydrogen dichromate.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCC/C=C\CCCCCCCC</smiles> is methyl cis-15-tetracosenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C(=O)(OCC)COC1=C(C=C(C(=C1)N2N=CC(=C(C2=O)C)C(F)(F)F)F)Cl</smiles> is an ethyl ester resulting from the formal condesnation of the carboxy group of flufenpyr with ethanol. It is used as a contact herbicide for the control of broad-leaved weeds. It acts as a protoporphyrinogen oxidase inhibitor, causing protoporphyrins to accumulate, damaging the membrane structure and cellular function. No longer approved for use in the European Union. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. Its functional parent is flufenpyr. It is also related to or classified as ethyl ester .    It is also related to or classified as monofluorobenzenes . It is also related to or classified as pyridazinone, aromatic ether, monochlorobenzenes.
The molecule <smiles>[NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of protons from the carboxy groups to the amino groups of Lys-Asp; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1=CC(=CC(=C1)OCC2=C(C=C(C=C2)Cl)Cl)C=C3C(=O)N(C(=S)S3)CC(=O)O</smiles> is 2-[5-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Nc1c(O)cc(O)cc1C(O)=O</smiles> is A dihydroxybenzoic acid that is 3,5-dihydroxybenzoic acid substituted by an amino group at position 2. Its functional parent is anthranilic acid. It is also related to or classified as dihydroxybenzoic acid, substituted aniline.
The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)(O)O</smiles> is a dolichol phosphate. It has a role as a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a dolichol. It is a conjugate acid of a dolichyl phosphate(2-).
The molecule <smiles>C1CN(CC2=C1NC3=C2C=C(C=C3)F)CCCC4=CN=CC=C4</smiles> is a beta-carboline that is 2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole which is substituted by a 3-(pyridin-3-yl)propyl group at position 2 and a fluoro group at position 8. It has a role as an antipsychotic agent and a dopamine receptor D2 antagonist. It is a member of beta-carbolines, a member of monofluorobenzenes and a member of pyridines. It is a conjugate base of a gevotroline(1+).
The molecule <smiles>O=C1NC(C(=O)N[C@@H]1[C@H](CC)C)CC=2C3=C(C=CC=C3)NC2</smiles> is Cyclo-(D-Ile-L-Trp). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)O)[NH3+])O</smiles> is an alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. It is a conjugate acid of a tyrosine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9R,10R)-12-[(2S)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1O)[O-])C2=COC3=CC(=CC(=C3C2=O)O)O</smiles> is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxygenistein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2'-hydroxygenistein.
The molecule <smiles>C=C1CC(OC1=O)CCCCCCCCCC2=C(C(=CC=C2)O)O</smiles> is a butan-4-olide having a methylidene group at the 3-position and a 9-(2,3-dihydroxyphenyl)nonyl substituent at the 5-position. It is a butan-4-olide and a member of catechols.
The molecule <smiles>OC(=O)Cc1cccs1</smiles> is A thiophene compound having a carboxymethyl group at the 2-position. It has the role of allergen. Its functional parent is acetic acid. It is a conjugate acid of thien-2-ylacetate. It is also related to or classified as monocarboxylic acid, thiophenes.
The molecule <smiles>O=C(OC)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CC</smiles> is cis-4,7,10,13,16,19-docosahexaenoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>O1C([C@H]2O[C@@H]3[C@@]4([C@@]5(O)[C@]([C@]6(C=7NC=8C=CC=CC8C7C[C@@H]6CC5)C)(C)CC3)[C@@H]([C@@H]2O[C@@H]1[C@H](O)C(O)(C)C)O4)(C)C</smiles> is Drechmerin E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCO[C@@H]1C[C@@H]2C(=CC(=O)CC2(C)C)C3=CC(=C(C=C13)C(C)C)O</smiles> is a tricyclic diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is a cyclic terpene ketone, a member of phenols, a tricyclic diterpenoid and an ether.
The molecule <smiles>S(CCNC(CC[C@@H](C([O-])=O)[NH3+])=O)([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the deprotonation of the sulfonic acid moiety of glutaurine zwitterion. The major species at pH 7.3. It has the role of hormone. It has the role of anxiolytic drug. It has the role of anticonvulsant. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxybehenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 22:0. It derives from a behenate. It is a conjugate base of a 2-hydroxybehenic acid.
The molecule <smiles>COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O</smiles> is a quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. It has a role as an antibacterial drug. It is a quinolinemonocarboxylic acid, a quinolone, a member of cyclopropanes, a pyrrolidinopiperidine, an aromatic ether, a quinolone antibiotic and a fluoroquinolone antibiotic. It is a conjugate base of a moxifloxacinium(1+).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)O)O)O)NC(=O)C)O[C@H]7[C@H]([C@H](O[C@H]([C@@H]7O)O[C@@H]8[C@H](OC([C@@H]([C@H]8O)O)O)CO)CO)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino octasaccharide made up from three galactose residues, two N-acetylglucosamine residues, one glucose residue and two fucose residues. It is a glucosamine oligosaccharide and an amino octasaccharide.
The molecule <smiles>[H][C@@]12CC[C@](C)(O)C3=CCC(C)=C3[C@@]1([H])OC(=O)[C@H]2C</smiles> is A tricyclic sesquiterpene lactone found in wormwood. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCC</smiles> is methyl tetracosanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CC(=O)C1=C(C2=CC=CC=C2S1)OC(=O)C3=CC=CO3</smiles> is 2-furancarboxylic acid (2-acetyl-1-benzothiophen-3-yl) ester. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3S,9R,10S)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC/C=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 trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-hexenoic acid. It is a trans-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-3-enoic acid. It is a conjugate acid of a trans-3-hexenoyl-CoA(4-).
The molecule <smiles>S(CCNC(CC[C@@H](C([O-])=O)[NH3+])=O)(O)(=O)=O</smiles> is A dipeptide zwitterion that is glutaurine in which a proton has been transferred from the carboxy group to the alpha-amino group. It has the role of hormone. It has the role of anxiolytic drug. It has the role of anticonvulsant. It is a conjugate acid of glutaurine(1-). It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>CC1=C(C(CCC1)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a retinoid anion that is the conjugate base of all-trans-16-hydroxyretinoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a retinoid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of an all-trans-16-hydroxyretinoic acid.
The molecule <smiles>CO\C=C\C(=O)C1=NC2=C3C(C=NC3=C(N)C=C2NC(C)=O)=C1</smiles> is A member of the class of pyrroloquinolines that is pyrrolo[4,3,2-de]quinoline in which the hydrogens at positions 4, 6 and 8 are replaced by (1E)-1-methoxy-3-oxoprop-1-en-3-yl, acetylamino and amino groups, respectively. It is an alkaloid isolated from Streptomyces and Salinispora species, exhibits potent immunosuppressive activity, and inhibits Fyn and Lck protein kinases. It has the role of immunosuppressive agent. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It has the role of marine metabolite. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It has the role of bacterial metabolite.  It is also related to or classified as alkaloid . It is also related to or classified as enol ether . It is also related to or classified as primary arylamine . It is also related to or classified as pyrroloquinoline . It is also related to or classified as enone . It is also related to or classified as acetamides.
The molecule <smiles>CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@@H](C5)C(=C)C)O)C</smiles> is an extended flavonoid that is the 2S*-diastereomer of nigrasin E. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is (3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=C(C=C(C=C2Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl that is 1,3,5-trichlorobenzene in which one of the hydrogens is replaced by a p-chlorophenyl group. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCC</smiles> is methyl tricosanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight-chain alkane comprising of 26 carbon atoms. It has a role as a volatile oil component and a plant metabolite.
The molecule <smiles>N[C@H](Cc1ccc(O)cc1)C([O-])=O</smiles> is an optically active form of tyrosinate(1-) having D-configuration. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-tyrosinate(2-). It is also related to or classified as tyrosinate(1-) .
The molecule <smiles>Cn1cccn1</smiles> is A member of the class of  pyrazoles that is the 1-methyl derivative of 1H-pyrazole. It is also related to or classified as pyrazoles.
The molecule <smiles>O=C1C=C(OC)C([C@@]1(CO)C)=C</smiles> is (-)-nigrosporione D. It is also related to or classified as enol ether . It is also related to or classified as enone .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3R,9S,10S)-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C(O)=O</smiles> is A tetracyclic diterpenoid consisting of sordaricin in which the primary hydroxy hydrogen has been replaced by a 6-deoxy-beta-D-altropyranosyl group. It has the role of fungal metabolite. It is a conjugate acid of 4'-O-demethylsordarin(1-). It is also related to or classified as aldehyde . It is also related to or classified as glycoside . It is also related to or classified as bridged compound, 3-oxo monocarboxylic acid, tetracyclic diterpenoid, monosaccharide derivative.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\C/C=C\\C/C=C\\CC)COP(=O)([O-])[O-]</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-linolenoyl-2-oleoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C</smiles> is a cyclic terpene ketone that is ent-7alpha,20-epoxy-kaur-16-en-15-one substituted with hydroxy groups at positions 1, 7 and 14 (the 1alpha,7beta,14beta stereoisomer). Isolated from the leaves of Isodon megathyrsus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a lactol, a bridged compound and a cyclic terpene ketone. It derives from a hydride of an ent-kaurene.
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)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O)C(=O)[O-])O)O</smiles> is an polyanionic polymer obtained by global deprotonation of the carboxy groups of pectin. It has a role as a plant metabolite. It is a conjugate base of a pectin.
The molecule <smiles>O.O.O.Cl.Cl.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12.CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12</smiles> is the sesquihydrate of cyproheptadine hydrochloride. Note that the drug named cyproheptadine hydrochloride generally refers to cyproheptadine hydrochloride sesquihydrate. A sedating antihistamine with antimuscarinic and calcium-channel blocking actions, it is used for the relief of allergic conditions including rhinitis, conjunctivitis due to inhalant allergens and foods, urticaria and angioedema, and in pruritic skin disorders. Unlike other antihistamines, it is also a seratonin receptor antagonist, making it useful in conditions such as vascular headache and anorexia. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of anti-allergic agent. It has the role of gastrointestinal drug. It has the role of antipruritic drug. It is also related to or classified as hydrate.