mingxuzhang/ChEBI-Augmented huggingface dataset:
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)CN(C)CC4=CC(=C(C=C4)Cl)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(3,4-dichlorophenyl)methyl-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]-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>CN1CCC[C@@H]1c1ccc(O)nc1</smiles> is (R)-6-hydroxynicotine. Its functional parent is (R)-nicotine. It is also related to or classified as 6-hydroxynicotine .
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)NC(C)C)C</smiles> is (4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxopropylamino)-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CN(C)[C@]([H])(C[NH2+]1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> is A secondary ammonium ion that is the conjugate acid of herquline C resulting from the protonation of the secondary amino group; Major species at pH 7.3. It is a conjugate acid of herquline C. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>COC1=CC=C(\C=C/C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A rhaponticin in which the double bond adopts a cis-configuration. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as rhaponticin .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC(=CC=C3)F)C</smiles> is N-[(4S,7S,8R)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCC(C)CC)O</smiles> is a sphingomyelin obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphinganine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>C1C(=O)C2=C(C=C(C=C2OC1(C3=CC=C(C=C3)O)O)O)O</smiles> is a tetrahydroxyflavanone carrying the hydroxy groups at positions 2, 4', 5 and 7. It has a role as a plant metabolite. It is a tetrahydroxyflavanone and a member of 2-hydroxyflavanones.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CN</smiles> is a dipeptide formed from glycyl and L-glutamic acid residues. It has a role as a metabolite. It is a conjugate acid of a Gly-Glu(1-).
The molecule <smiles>CCN(CC)C(=O)C(\C#N)=C\c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding methyl ether. Its functional parent is entacapone. Its functional parent is 5-nitrovanillin. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aromatic ether, 2-nitrophenols.
The molecule <smiles>Clc1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is A member of the class of pentachlorobenzenes that is benzene in which five of the hydrogens are replaced by chlorines. Now classed as a persistent organic pollutant under the Stockholm Convention. It has the role of persistent organic pollutant. It is also related to or classified as pentachlorobenzenes.
The molecule <smiles>C1[C@@H](NC[C@@H]([NH2+]1)CC=2C=CC(=CC2)O)CC=3C=CC(=CC3)O</smiles> is an ammonium ion derivative resulting from the protonation of one of the amino groups of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. The major species at pH 7.3. It is a conjugate acid of (S,S)-2,5-di-(p-hydroxybenzyl)piperazine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@@H](NCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is A secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has the role of calcimimetic. It has the role of P450 inhibitor. It is also related to or classified as naphthalenes, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H](N([C@@H]2CO)C(=O)C3=CC=CC=C3)CNC(C)C</smiles> is LSM-39565. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(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@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O</smiles> is A hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxybenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is salicylic acid. It is a conjugate acid of 2-hydroxybenzoyl-CoA(4-). It is also related to or classified as hydroxybenzoyl-CoA.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CCC4=CC=CC=C4</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=[13C]=O</smiles> is A (13)C-modified compound that is carbon dioxide in which the carbon is present as its (13)C isotope. It has the role of diagnostic agent. It is also related to or classified as gas molecular entity, (13)C-modified compound, carbon oxide, one-carbon compound.
The molecule <smiles>C/C(=C(\\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O</smiles> is an enamide obtained by formal condensation of the carboxy group of (2Z)-2-cyano-3-hydroxybut-2-enoic acid with the anilino group of 4-(trifluoromethyl)aniline. Used for the treatment of relapsing forms of multiple sclerosis and rheumatoid arthritis. It has a role as an EC 1.3.98.1 [dihydroorotate oxidase (fumarate)] inhibitor, a tyrosine kinase inhibitor, a hepatotoxic agent, a drug metabolite and a non-steroidal anti-inflammatory drug. It is a nitrile, an enol, an aromatic amide, an enamide, a member of (trifluoromethyl)benzenes and a secondary carboxamide.
The molecule <smiles>C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)C)OC1</smiles> is a spirostanyl glycoside that is agigenin attached to a pentasaccharide unit via a glycosidic linkage. Isolated from the flowers of Allium leucanthum, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a pentasaccharide derivative, a spirostanyl glycoside and a 2alpha-hydroxy steroid. It derives from an agigenin.
The molecule <smiles>CCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC1=CC(OC1=O)C)O)O</smiles> is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 17 and 18. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C(OC)=C3OC(=CC(=O)C3=C(O)C2OC)C4=CC(OC)=C(O)C=C4)COC(=O)CC(O)(COC=O)C</smiles> is Sudachiin C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[Ar]</smiles> is A trace radioisotope of argon with atomic mass of 38.964313 and a half-life of 269 years. It has the role of isotopic tracer. It is also related to or classified as argon atom .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2C(=O)C3=CC=NC=C3)CO)C4=CC=CC=C4</smiles> is (2S,3R)-2-(hydroxymethyl)-1-[oxo(pyridin-4-yl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O-]C(=O)[C@@H]1CCC=N1</smiles> is A 1-pyrroline-5-carboxylate resulting from the removal of the proton from the carboxy group of (S)-1-pyrroline-5-carboxylic acid. It is also related to or classified as 1-pyrroline-5-carboxylate .
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCO</smiles> is an ultra-long-chain primary fatty alcohol consisting of a C27 chain with a hydroxy group at C-1 and with methyl branches at C-4, -8, -12, -16 and -20, all with S stereochemistry. It is also related to or classified as ultra-long-chain primary fatty alcohol .
The molecule <smiles>CC1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(/C(=C/C4=NC(=O)C(=C4C)C=C)/N3)C=C)C)C)CCC(=O)O)/NC1=O)CCC(=O)O</smiles> is a linear tetrapyrrole obtained by the enzymic degradation of heme by Pseudomonas aeruginosa heme oxygenase. It is a dicarboxylic acid and a linear tetrapyrrole. It is a conjugate acid of a biliverdin beta(2-).
The molecule <smiles>CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3C(=C(C)C)CCC4=C)O)C)C=O)O)C=O)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
The molecule <smiles>CC(C)[C@H]1CCC(=C2[C@@H]1C[C@@](CC2)(C)O)CO</smiles> is a cadinane sesquiterpenoid that is 1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol substituted by hydroxymethyl group at position 5, isopropyl group at position 8 and a methyl group at position 2 (the 2S,8R,8aR stereoisomer). Isolated from the culture broth of Tyromyces chioneus, it exhibits anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cadinane sesquiterpenoid, a tertiary alcohol, a secondary alcohol and a carbobicyclic compound.
The molecule <smiles>OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of validamycins that is (1R,2S,3S,4S,6R)-4-amino-6-(hydroxymethyl)cyclohexane-1,2,3-triol in which the hydroxy group at position 1 has been converted to its beta-D-glucoside and in which one of the hydrogens attached to the nitrogen is replaced by a (1R,4R,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl group. It is the major validamycin produced by Streptomyces hygroscopicus. It has the role of EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor. It has the role of EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor. It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as secondary amino compound, validamycins, antibiotic fungicide, polyol.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Limocitrin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O</smiles> is A thymidine phosphate having a triphosphate group at the 5'-position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dTTP(3-). It is also related to or classified as thymidine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-triphosphate.
The molecule <smiles>OC(=O)[C@H]1CCCNC1</smiles> is the (S)-enantiomer of nipecotic acid. It is also related to or classified as nipecotic acid .
The molecule <smiles>CC1(C2=CC=CC=C2N(C1=CC=NNC(=O)C3=CC=CC=C3Br)C)C</smiles> is 2-bromo-N-[2-(1,3,3-trimethyl-2-indolylidene)ethylideneamino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN1CCC[C@H]1c1ccc(O)nc1</smiles> is (S)-6-hydroxynicotine. Its functional parent is (S)-nicotine. It is also related to or classified as 6-hydroxynicotine .
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)CN</smiles> is a tripeptide composed of glycine, L-alanine and L-alanine residues joined in sequence by peptide linkages. It derives from a L-alanine and a glycine.
The molecule <smiles>[H][C@]12CN(C)[C@]([H])(CN1)CC1=C[C@@]([H])(C(=O)CC1)[C@@]1([H])C=C(CCC1=O)C2</smiles> is herquline C. It has the role of Penicillium metabolite. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound, cyclic ketone, secondary amino compound, tertiary amino compound.
The molecule <smiles>CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(O)(O)=O</smiles> is A phospholipid that is the 4,8,12,16,20-pentamethylheptacosyl ester of phosphoric acid. It is also related to or classified as phospholipid .
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-galactoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-galactosidase, which cleaved the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, a beta-D-galactoside, an organochlorine compound, an organobromine compound and a D-aldohexose derivative.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a triply-charged organophosphate oxoanion arising from deprotonation of the diphosphate OH groups of all-trans-nonaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an all-trans-nonaprenyl diphosphate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCCO)O)O)O</smiles> is a member of the class of prostaglandins Falpha that is prostaglandin F1alpha in which the carboxy group has been reduced to the corresponding primary alcohol. It is a tetrol, a prostaglandins Falpha, a secondary allylic alcohol and a primary alcohol. It derives from a prostaglandin F1alpha.
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)S(=O)(=O)C4=CC=CC=C4</smiles> is 1-[(3S,9S,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]-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[C@H](COP(O)(O)=O)C(=O)C(O)=O</smiles> is A 2-oxo monocarboxylic acid that is 2-oxobutanoic acid which is substituted by a phosphonooxy group at position 4 and a hydroxy group at the 3-pro-R position. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is butyric acid. It is a conjugate acid of (R)-3-hydroxy-2-oxo-4-(phosphonatoooxy)butanoate. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as 2-oxo monocarboxylic acid . It is also related to or classified as 3-hydroxy monocarboxylic acid, oxoalkyl phosphate, hydroxyalkyl phosphate, carboxyalkyl phosphate.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO</smiles> is A 2-aminoicosane-1,3-diol having (2S,3R)-configuration. It has the role of mouse metabolite. It is also related to or classified as 2-aminoicosane-1,3-diol .
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O</smiles> is a nicotinamide dinucleotide that is NADPH in which the anomeric centre of the ribosyldihydronicotinamide moiety has alpha- rather than beta-configuration. It is a conjugate acid of an alpha-NADPH(4-).
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)O)O[C@H]3[C@@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O</smiles> is a trisaccharide consisting of two beta-D-galactopyranose residues and a D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. It derives from a beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose and a D-glucopyranose.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7CO)N8C=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@@H]2C[C@@H](O1)N1[C@@H](C3=NC(=O)N(C=C3C)[C@H]3C[C@@H]([C@H](O3)COP(=O)(O2)O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=C(C(=O)NC2=O)C)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C(N=CN=C32)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=CC(=NC2=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N2C=NC3=C2N=C(NC3=O)N)O)[C@@](C(=O)NC1=O)(C)O</smiles> is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3).
The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)O)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid D; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as benzenes.
The molecule <smiles>CCOC(=O)C1=NN(C=C1O)C2=CC=C(C=C2)C</smiles> is 4-hydroxy-1-(4-methylphenyl)-3-pyrazolecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>O=C(N)[C@H]1N=C(C2=NC=CC=C2O)[C@@](C1)(O)CC</smiles> is Siderochelin C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC[C@@H](C)[C@H]1NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=COC(=N2)C2=COC(=N2)C2=COC(CNC(=O)[C@@H](NC1=O)C(C)C)=N2)C1=CC=CC=C1</smiles> is an azamacrocycle with formula C34H32N8O7S isolated from the cultured mycelium of Streptomyces nobilis. It exhibits potent cytotoxic activity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as benzenes, heterodetic cyclic peptide, 1,3-thiazoles, 1,3-oxazoles, azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(C(O)=O)N)C1=CC=CC=C1F</smiles> is A phenylalanine derivative in which the hydrogen at position 2 on the benzene ring is replaced by a fluoro group.  It is also related to or classified as monofluorobenzenes . It is also related to or classified as phenylalanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>CC(=NNC(=O)C1=CC=CC=C1Cl)C=CC2=CC=CO2</smiles> is 2-chloro-N-[4-(2-furanyl)but-3-en-2-ylideneamino]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C</smiles> is an aromatic ether that is the 2,4-dichlorophenyl ether of 3-aminopropan-1-ol in which the nitrogen is substituted by a methyl group and a prop-1-yn-3-yl group. A monoamine oxidase inhibitor, it was formerly used as an antidepressant. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor and an antidepressant. It is a tertiary amino compound, a terminal acetylenic compound, an aromatic ether and a dichlorobenzene.
The molecule <smiles>CC(C)C(C(C)C)N</smiles> is a primary aliphatic amine that is pentan-3-amine substituted by methyl groups at positions 2 and 4. Metabolite observed in cancer metabolism. It has a role as a human metabolite.
The molecule <smiles>CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3</smiles> is an aromatic ether that consists of 1,3-thiazolidine-2,4-dione with position 5 substituted by a 4-[(1-methylcyclohexyl)methoxy]benzyl group. A selective PPARgamma agonist. It has a role as an insulin-sensitizing drug and an antineoplastic agent. It is a thiazolidinone and an aromatic ether.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39505. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(N)=O</smiles> is A monocarboxylic acid amide obtained by formal condensation of butanoic acid and ammonia. It is also related to or classified as primary fatty amide . It is also related to or classified as butanamides.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC3=C(C=C2)NC=C3CC(=O)C(=O)[O-]</smiles> is the anion of 3-(5-benzyloxyindol-3-yl)pyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-(5-benzyloxyindol-3-yl)pyruvic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. Its functional parent is C20 sphinganine. It is also related to or classified as sphingoid .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide consisting of D-galactopyranose at the non-reducing end joined by a (1->3) glycosidic linkage to N-acetyl-D-galactopyranosamine. It has a role as an epitope. It is a D-Galp-(1->3)-D-GalpNAc, a galactosamine oligosaccharide and an amino disaccharide.
The molecule <smiles>CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC</smiles> is a member of indoles, a carbamate ester and a N-sulfonylcarboxamide. It has a role as an anti-asthmatic agent and a leukotriene antagonist.