mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC1=CC(=O)CC(C1/C=C/C(=C\\C(=O)O)/C)(C)C</smiles> is a monocarboxylic acid that is abscisic acid in which the tertiary hydroxy group is replaced by a hydrogen. It is an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a 2-cis-abscisic acid.
The molecule <smiles>COc1cc2c3cc(O)ccc3[nH]c2c(Cc2ccc(O)cc2)n1</smiles> is daibucarboline A. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>COC1=CC(=C(C=C1)C2COC3=CC(=CC(=C3C2=O)O)O)O</smiles> is a hydroxyisoflavanone that is isoflavanone substituted by hydroxy groups at positions 5, 7 and 2' and a methoxy group at position 4' respectively. It has a role as a plant metabolite. It is a hydroxyisoflavanone and a methoxyisoflavanone. It derives from an isoflavanone.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OC3=CC=C(C=C3)[C@@H]4CC5=C(C(=CC=C5)O)C(=O)O4)CO)O)O)O)O</smiles> is a member of the class of dihydroisocoumarins that is hydrangenol attached to a 3-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It has been isolated from the roots of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a member of dihydroisocoumarins, a disaccharide derivative and a member of phenols. It derives from a hydrangenol.
The molecule <smiles>C[NH2+]CC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2</smiles> is an organic cation obtained by protonation of the secondary amino function of rucaparib. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a rucaparib.
The molecule <smiles>[H][C@]12CC=C3[C@]4([H])[C@@H](C)[C@H](C)CC[C@@]4(CC[C@@]3(C)[C@]1(C)CC[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@]21C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by hydroxy groups at positions 2, 3 and 5 (the 2alpha,3beta stereoisomer). Isolated from Salvia santolinifolia, it exhibits inhibitory activity against cholinesterase. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as pentacyclic triterpenoid, triol, hydroxy monocarboxylic acid.
The molecule <smiles>CC(=C)CCO</smiles> is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a primary alcohol and a homoallylic alcohol.
The molecule <smiles>CCCCCCCCCCCCCC(=C)CCCC(=O)O\C=C/COC(C)=O</smiles> is (1Z)-3-Acetoxy-1-propen-1-yl 5-methyleneoctadecanoate. It has the role of metabolite. It is also related to or classified as ester .
The molecule <smiles>CCN(CC)CCOC(=O)c1ccc(N)cc1</smiles> is A benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has the role of central nervous system depressant. It has the role of local anaesthetic. It has the role of peripheral nervous system drug. It has the role of drug allergen. Its functional parent is 4-aminobenzoic acid. Its functional parent is 2-diethylaminoethanol. It is also related to or classified as benzoate ester, substituted aniline, tertiary amino compound.
The molecule <smiles>CC1=CC(=CN2C1C(=C(C(=C2C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)C</smiles> is 7,9-dimethyl-9aH-quinolizine-1,2,3,4-tetracarboxylic acid tetramethyl ester. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC1=CC=C(C=C1)N2C(=O)C3C4C=CC(C3C2=O)(O4)CNC(=S)NC5=CC(=CC=C5)Cl</smiles> is 1-(3-chlorophenyl)-3-[[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]methyl]thiourea. Its functional parent is delta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl</smiles> is a member of the class of phenylacetic acids that is phenylacetic acid in which the phenyl group has been substituted by chlorines at positions 2, 3, and 6. An obsolete herbicide that was used as its sodium and ammonium salts. It has a role as a herbicide, an agrochemical and a synthetic auxin. It is a trichlorobenzene and a member of phenylacetic acids. It is a conjugate acid of a chlorfenac(1-).
The molecule <smiles>CCCC\C=C/CCCCCCCC(O)=O</smiles> is A tetradecenoic acid in which the double bond is at the 9-10 position and has Z configuration. Myristoleic acid has been isolated from Serenoa repens and has cytotoxic and apoptosis-inducing effects. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of EC 3.1.1.1 (carboxylesterase) inhibitor. It is a conjugate acid of myristoleate. It is also related to or classified as tetradecenoic acid . It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@]12C[C@]34C=CC5=C([C@H](OC5=O)c5ccoc5)[C@]3(C1)[C@@]41COC(=O)C1=C2</smiles> is A diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .   It is also related to or classified as gamma-lactone . It is also related to or classified as furans, bridged compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O</smiles> is a beta-D-glucoside compound having galloyl groups at positions 2, 3 and 6 and a 4-hydroxyphenyl substituent at the 1-position. Isolated from Eugenia hyemalis, it exhibits inhibitory activity against HIV-1. It has a role as a metabolite and an EC 3.1.26.13 (retroviral ribonuclease H) inhibitor. It is a gallate ester and a beta-D-glucoside. It derives from a hydroquinone O-beta-D-glucopyranoside.
The molecule <smiles>CCCCCCCCCCCCC\C=C\CCC(=O)N(C)[C@H](CO)COC</smiles> is Serinolamide A. It has the role of metabolite. It is also related to or classified as fatty amide.
The molecule <smiles>CC(C)C1=C2CC[C@@H]3[C@@](C2=C(C=C1)O)(CCC[C@]3(C)C(=O)O)C</smiles> is an abietane diterpenoid that is podocarpa-8,11,13-triene substituted by a hydroxy group at position 11, a propan-2-yl group at position 14 and a carboxy group at position 16. It has been isolated from Podocarpus latifolius. It has a role as a metabolite. It is an abietane diterpenoid, a member of phenols and a monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CO)O</smiles> is a polyacyl alpha,alpha-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3. It has a role as a bacterial metabolite. It derives from a hexadecanoic acid.
The molecule <smiles>[H][C@@]12CC[C@]3(O)OC[C@@]1(CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]4([H])C[C@@](C)(CC[C@]4(C)CC[C@]12C)C(O)=O)[C@H]3C</smiles> is A hexacyclic triterpenoid that is D:A-friedooleanan-29-oic acid substituted by a hydroxy group at position 3 and an epoxy group across positions 3 and 24 (the (3beta,20alpha stereoisomer). Isolated from  Salacia macrosperma and Tripterygium wilfordii, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It is also related to or classified as hydroxy monocarboxylic acid, cyclic hemiketal, hexacyclic triterpenoid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 19 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>CS[C@]1(CO)N(C)C(=O)[C@]2(Cc3ccc(cc3N2C1=O)[N+]([O-])=O)SC</smiles> is Glionitrin B. It has the role of Aspergillus metabolite. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)O)O</smiles> is a trimethoxyflavone that is quercetagetin methylated at positions 4', 6 and 7. It is a member of flavonols, a trihydroxyflavone and a trimethoxyflavone. It derives from a quercetagetin.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)CC4=COC=N4</smiles> is 4-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxazolylmethyl)-2-oxo-11-oxa-3,8-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>O[C@@H]1[C@@H](OC(=O)c2ccccc2)C=C[C@@](O)(COC(=O)c2ccccc2)[C@H]1O</smiles> is A benzoate ester that is the diester obtained by the formal condensation of two molecules of benzoic acid with the hydroxymethyl group at position 1 and the hydroxy group at position 4 of 1-(hydroxymethyl)cyclohex-5-ene-1,2,3,4-tetrol the (1S,4R,5S,6S stereoisomer). Isolated from the leaves of Uvaria kweichowensis, it exhibits antitumour activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as triol, benzoate ester.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H](O)[C@@H]1O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose that is beta-D-galactofuranose in which the hydroxy groups at positions 3 and 6 have been glycosylated by beta-D-galatopyranosyl residues. It is also related to or classified as galactotriose.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O</smiles> is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) obtained by deprotonation of the phosphate OH group of 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol(1-) and a phosphatidylinositol 34:0(1-). It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-D-myo-inositol.
The molecule <smiles>Cn1cnc2n(C)c(=O)n(C)c(=N)c12</smiles> is 1,3,7-trimethylisoguanine. It has the role of metabolite. It is also related to or classified as oxopurine.
The molecule <smiles>CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC=C(C)C)C(=C)C)C</smiles> is a member of the class of benzophenones isolated from the stem bark of Allanblackia stuhlmannii and has been shown to exhibit antileishmanial and anticholinesterase activity. It has a role as a metabolite, an apoptosis inducer, an antileishmanial agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a member of benzophenones, a polyphenol and a bridged compound.
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)CNC</smiles> is N-[(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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\CCCC(=O)[O-])OO</smiles> is conjugate base of 8(R)-HPETE arising from deprotonation of the carboxylic acid function. It is a HPETE anion and an 8-HPETE(1-). It is a conjugate base of an 8(R)-HPETE. It is an enantiomer of an 8(S)-HPETE(1-).
The molecule <smiles>[H]C(C=C([H])C1=[N+](CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=CC([H])=C1N(CCCCS([O-])(=O)=O)c2ccc(cc2C1(C)C)C(O)=O</smiles> is an anionic unsymmetrical C5 cyanine dye having differentially substituted indoleinine units at either end. It has the role of fluorochrome. It is also related to or classified as organosulfonate oxoanion . It is also related to or classified as cyanine dye.
The molecule <smiles>COc1cc(O)ccc1[C@@H]1CC(=O)c2c(OC)cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O1</smiles> is A dimethoxyflavanone that is (2S)-(-)-kurarinone in which the hydroxy group at position 2' is replaced by a methoxy group. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (2S)-(-)-kurarinone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as dimethoxyflavanone, dihydroxyflavanone.
The molecule <smiles>CC1(CC(C(=O)O1)CCCl)C</smiles> is a butan-4-olide having a 2-chloroethyl group at the 3-position and two methyl substituents at the 5-position. It is an organochlorine compound and a butan-4-olide.
The molecule <smiles>Cn1cnc2n(C)c(=O)nc(N)c12</smiles> is 3,7-dimethylisoguanine. It has the role of metabolite. It is also related to or classified as oxopurine.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-leucine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-leucine(1-). It is a conjugate base of a N-oleoyl-L-leucine.
The molecule <smiles>CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O</smiles> is a member of the class of coumarins that is 4-hydroxycoumarin which is substituted at position 3 by a 1-phenyl-3-oxo-1-butyl group. It is a methyl ketone and a hydroxycoumarin.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(O)c(C[C@@H](CC=C(C)C)C(C)=C)c2O[C@@H](CC(=O)c12)c1ccc(O)cc1O</smiles> is A trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 7, 2' and 4', a lavandulyl group at position 8 and a methoxy group at position 5. Isolated from the roots of Sophora flavescens, it exhibits cytotoxicity against human myeloid leukemia HL-60 cells. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as monomethoxyflavanone, trihydroxyflavanone.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 2-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-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>CCCCCC(=O)C1=C(C(=C(C=C1O)O)Cl)O</smiles> is an aromatic ketone that is phloroglucinol in which two of the hydrogens attached to the benzene ring have been replaced by a chloro and hexanoyl groups. It is an intermediate biosynthetic precursor for differentiation-inducing factor 1 (DIF-1) which is a major inducer of stalk cell differentiation. It has a role as a eukaryotic metabolite. It is a benzenetriol, an aromatic ketone and a member of monochlorobenzenes. It is a conjugate acid of a (3-chloro-2,4,6-trihydroxyphenyl)hexan-1-one(1-).
The molecule <smiles>Oc1ccc2[nH]c3CNCCc3c2c1</smiles> is 6-Hydroxytetrahydro-beta-carboline. It has the role of metabolite. It is also related to or classified as beta-carbolines.
The molecule <smiles>C1=CC=C(C(=C1)NS(=O)(=O)C2=CN=C(C=C2)Cl)O</smiles> is 6-chloro-N-(2-hydroxyphenyl)-3-pyridinesulfonamide.  It is also related to or classified as sulfonamide . It is also related to or classified as pyridines.
The molecule <smiles>C1=CC(=C(C=C1CC(=O)C(=O)[O-])I)O</smiles> is a phenylpyruvate derivative having an iodo substituent at the 3-position and a hydroxy substituent at positions 4. It derives from a pyruvic acid. It is a conjugate base of a 4-hydroxy-3-iodophenylpyruvic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@H]1O)CO)[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@@H]2O)CO</smiles> is A glycosylmannose that is beta-D-mannopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is also related to or classified as glycosylmannose.
The molecule <smiles>CC[C@@H](C)[C@H](N(C)C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](Cc1ccccc1)NC(=O)COC)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O</smiles> is A polypeptide isolated from a marine sponge Theonella sp. and has been found to inhibit the growth of P388 murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polypeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=C(C=C(C(=CC1=O)O)O)C(=O)O</smiles> is a derivative of cyclohepta-1,3,5-triene having a carboxy group at position 1, an oxo group at position 5 and hydroxy groups at positions 3 and 6. It is a conjugate acid of a stipitatate(2-) and a stipitatate(1-). It derives from a hydride of a cyclohepta-1,3,5-triene.
The molecule <smiles>[C@@H]([C@H](C(O)=O)O)(C(O)=O)O.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC.O(CC(CNC(C)C)O)C1=CC=C(C=C1)CCOC</smiles> is Metoprolol tartrate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)[O-])O)O</smiles> is a ketoaldonate that is the conjugate base of N-acetylneuraminic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It is a conjugate base of a N-acetylneuraminic acid.
The molecule <smiles>CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\\OC)/C(=O)OC</smiles> is a carboxylic ester that is the methyl ester of (2E)-(methoxyimino){2-[(2-methylphenoxy)methyl]phenyl}acetic acid. A fungicide for the control of scab on apples and pears and other fungal diseases on a wide range of crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor, an environmental contaminant, a xenobiotic and an antifungal agrochemical. It is an oxime O-ether, an aromatic ether, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
The molecule <smiles>[H][C@@]12C[C@]3(O)O[C@@]1(CCCC2(C)C)CC1=C3C(=O)C(C(C)C)=C(OC)C1=O</smiles> is A tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has the role of metabolite. It has the role of trypanocidal drug.   It is also related to or classified as lactol . It is also related to or classified as p-quinones, bridged compound, tetracyclic diterpenoid.
The molecule <smiles>CC1=CC(=C(C(=C1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)CC(C)(C)C)C</smiles> is a butenolide that is but-2-en-4-olide bearing a 2,4,6-trimethylphenyl group at position 3, a 3,3-dimethylbutyryloxy group at position 4 and a spiro-fused cyclopentyl ring at position 5. It has a role as an insecticide. It derives from a 1,3,5-trimethylbenzene and a 3,3-dimethylbutyric acid.
The molecule <smiles>CNCCc1c[nH]c2cc(Br)ccc12</smiles> is 6-Bromo-N-methyltryptamine. It has the role of metabolite. It is also related to or classified as tryptamines.
The molecule <smiles>CC1=CC=C(O1)C(=O)NC2=NN(C=C2)CC3=CC=C(C=C3)F</smiles> is N-[1-[(4-fluorophenyl)methyl]-3-pyrazolyl]-5-methyl-2-furancarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10R)-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]-4-methoxybenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C1=C(C(=NC(=N1)C2CC2)N)Cl</smiles> is a pyrimidinecarboxylate ester that is the methyl ester of aminocyclopyrachlor. It has a role as a herbicide and a synthetic auxin. It is a pyrimidinecarboxylate ester, a primary amino compound, an organochlorine pesticide and a methyl ester. It derives from an aminocyclopyrachlor.
The molecule <smiles>C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)[O-])O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 9-riburonosylhypoxanthine; major species at pH 7.3. It is a conjugate base of a 9-riburonosylhypoxanthine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](C[C@@]3(O)NCCc4cc(O)c(OC)cc34)[C@@H](CC)CN1CCc1cc(O)c(OC)cc21</smiles> is an isoquinoline alkaloid that is emetan substituted by methoxy groups at positions 7' and 11 and hydroxy groups at positions 1', 6' and 10'. Isolated from Psychotria klugii, it exhibits antileishmanial and antiplasmodial activities. It has the role of metabolite. It has the role of antiplasmodial drug. It has the role of antileishmanial agent.   It is also related to or classified as tertiary alcohol . It is also related to or classified as isoquinoline alkaloid, isoquinolinol, pyridoisoquinoline.
The molecule <smiles>C[C@H](C(=O)[O-])OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl.[Na+]</smiles> is a sodium salt resulting from the formal reaction of haloxyfop-P with 1 mol eq. of sodium hydride. It contains a haloxyfop-P(1-). It is an enantiomer of a (S)-haloxyfop-sodium.
The molecule <smiles>CNCCc1ccc(O)c(Br)c1</smiles> is 3-Bromo-N-methyltyramine. It has the role of metabolite. It is also related to or classified as primary amine .