mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OCC(O)C(=O)COP(O)(O)=O</smiles> is erythrulose 1-phosphate. Its functional parent is erythrulose. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as ketotetrose phosphate.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@H]1OC)C)C)CC4=CC(=CC=C4)F</smiles> is N-[(5S,6R,9R)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. 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=C1)N2C3=CC=CC=C3N=C4C2=CC(=NC5=CC=C(C=C5)S(=O)(=O)O)C6=C4C=CC(=C6)S(=O)(=O)O</smiles> is an organic heterotetracyclic compound that is 7-phenyl-5-imino-5,7-dihydrobenzo[a]phenazine-3-sulfonic acid in which the imino hydrogen is replaced by a 4-sulfophenyl group. The monosodium salt is the biological stain 'azocarmine G'. It is an arenesulfonic acid, an organic heterotetracyclic compound and an imine. It is a conjugate acid of an azocarmine G(1-).
The molecule <smiles>C(C(C(=O)[O-])OCC(=O)[O-])C(=O)[O-]</smiles> is tricarboxylate anion of (carboxymethoxy)succinic acid; major species at pH 7.3. It is a conjugate base of a (carboxymethoxy)succinic acid.
The molecule <smiles>COc1nc(NC(C)C)nc(NC(C)C)n1</smiles> is A  methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has the role of herbicide. It has the role of xenobiotic. It has the role of environmental contaminant. Its functional parent is 6-methoxy-1,3,5-triazine-2,4-diamine. It is also related to or classified as diamino-1,3,5-triazine, methoxy-1,3,5-triazine.
The molecule <smiles>N1[C@@H](CC=2C=3C(NC2)=CC=CC3)C[NH2+][C@H](C1)C(C)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as secondary ammonium ion . It is also related to or classified as piperazines.
The molecule <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O[C@@H]3O[C@H]([C@H]([C@H]([C@@H]3O)O)O)C)O)CO)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[alpha-L-fucosyl-(1->2)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C=1(C=C(C=NC1)Cl)OC(=O)C2=CC3=C(N2)C=CC=C3</smiles> is 5-Chloropyridin-3-yl 1H-indole-2-carboxylate. It has the role of anticoronaviral agent. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin 41:1 in which the N-acyl group and sphingoid base are specified as tricosanoyl and sphingosine respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from a tricosanoic acid.
The molecule <smiles>C=1C=C2C(=C3C(C(C4=C(C31)OC[C@@H]4C)=O)=O)C=CC=C2C</smiles> is Dihydrotanshinone I. It has the role of anticoronaviral agent. It is also related to or classified as abietane diterpenoid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5R,6R,9R)-14-(benzenesulfonamido)-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCCCN5CCOCC5</smiles> is LSM-13653. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4CC5C[C@@H](OC5O4)OC)O</smiles> is a diterpenoid isolated from Ajuga lupulina and has been shown to exhibit anti-inflammatory and antibacterial activities. It has a role as a metabolite, an antibacterial agent, an anti-inflammatory agent, a cyclooxygenase 1 inhibitor and a cyclooxygenase 2 inhibitor. It is a diterpenoid, a furofuran, an acetate ester and an epoxide.
The molecule <smiles>C1[C@H](N=C(S1)C2=CNC3=CC=CC=C32)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (R)-dihydrocamalexic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (R)-dihydrocamalexic acid. It is an enantiomer of a (S)-dihydrocamalexate.
The molecule <smiles>[Rg]</smiles> is A copper group element atom with atomic number 111. The the ninth member of the 6d series of transition metals, it is an extremely radioactive, synthetic element. Average mass is around 281. It is also related to or classified as copper group element atom.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6R,7S,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(O)/C=C/C=C1C=C[C@H]2[C@@]13O[C@@H]3[C@@H](CCCCCC)CN2O</smiles> is Camporidine B.  It is also related to or classified as epoxide . It is also related to or classified as piperidines.
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=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)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]benzenesulfonamide. 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)O)N=CN)C(=O)O</smiles> is an aspartic acid derivative that is the N-formimidoyl derivative of L-aspartic acid. It has a role as a bacterial xenobiotic metabolite. It is a C4-dicarboxylic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-iminiumylmethyl-L-aspartate and a N-formimidoyl-L-aspartate(2-).
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1</smiles> is an organic thiophosphate that is  ethyl mandelate in which the hydroxy group has been replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is also related to or classified as ethyl ester . It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
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)C(=O)NC(C)C</smiles> is (4S,7S,8R)-14-[[cyclopropyl(oxo)methyl]amino]-8-methoxy-4,7,10-trimethyl-11-oxo-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>C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)[O-])[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is conjugate base of vitexin arising from deprotonation of the 7-hydroxy group; major species at pH 7.3. It is a conjugate base of a vitexin.
The molecule <smiles>C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C(=O)O)O</smiles> is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a 16alpha-hydroxygypsogenic acid. It derives from a hydride of an oleanane.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)/C=C\\2/C(=O)C3=C(C=C(C=C3O2)O)O</smiles> is the 3,4,5-trihydrobenzylidene derivative of 4,6-dihydroxy-1-benzofuran-3(2H)-one. Its glucoside is a significant contributor to the yellow colour of Antirrhinum majus (snapdragon) flowers. It has a role as a metabolite. It is a member of phenols and a member of 1-benzofurans.
The molecule <smiles>[H][C@@]12CC(=O)O[C@]1([H])C1=C(C(=O)C3=C(C=CC=C3O)C1=O)[C@]1(O[C@H](C)CC(=O)[C@H]1OC1CCC(C(C)O1)N(C)C)O2</smiles> is an angucycline-like polyketide discovered in Streptomyces aureofaciens that is only stable at acidic pH. It has the role of bacterial metabolite. It is also related to or classified as 1,4-benzoquinones . It is also related to or classified as phenols . It is also related to or classified as gamma-lactone .   It is also related to or classified as benzoisochromanequinone .   It is also related to or classified as polyketide . It is also related to or classified as organic heteropentacyclic compound, oxanes, tertiary amino compound, angucycline antibiotic.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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>C1=CC=C(C(=C1)C(=O)N[C@H]2C=C[C@H](O[C@H]2CO)CC(=O)O)F</smiles> is 2-[(2R,3S,6R)-3-[[(2-fluorophenyl)-oxomethyl]amino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]acetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC(=C(C=C1C[C@H](C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a stereoisomer of rosmarinic acid having (R)-configuration. It has a role as a plant metabolite. It is a conjugate acid of a (R)-rosmarinate. It is an enantiomer of a (S)-rosmarinic acid.
The molecule <smiles>C1=CC(=CC2=NC3=C(C=CC(=C3)N)C=C21)N.Cl</smiles> is a hydrochloride resulting from the reaction of equimolar amounts of 3,6-diaminoacridine and hydrogen chloride. It has a role as an antibacterial agent, an antiseptic drug, an intercalator and a carcinogenic agent. It contains a 3,6-diaminoacridine(1+).
The molecule <smiles>C=1C=CC=C2NC=C(C12)CCCC(O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO)=O</smiles> is A beta-D-glucoside resulting from the formal condensation of 1-hydroxy group of beta-D-glucopyranose with the carboxy group of indole-3-butyric acid. Its functional parent is indole-3-butyric acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as indolyl carbohydrate, indolyl carboxylate ester, monosaccharide derivative.
The molecule <smiles>CCC(C)CCC(CO)C(C)C</smiles> is a primary alcohol that is 1-heptanol substituted by an isopropyl group at position 2 and a methyl group at position 5. It has a role as a human metabolite. It derives from a hydride of a heptane.
The molecule <smiles>[7Li]</smiles> is the stable isotope of lithium with relative atomic mass 7.016004, 92.5 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as lithium atom .
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)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)NC(=O)CN2C(=O)C(=CC3=C(N(C(=C3)C)C)C)SC2=O</smiles> is 2-[2,4-dioxo-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-3-thiazolidinyl]-N-(4-methylphenyl)acetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)I)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.
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](OC([C@@H]4O)O)CO)O)CO)O)O)O</smiles> is a branched amino tetrasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->4)-[beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CC=CCC=CCC</smiles> is (2E,4Z,7Z)-decatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-) . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-) .
The molecule <smiles>CC(F)=O</smiles> is an acyl fluoride that is fluoroethane carrying an oxo group at position 1. It is also related to or classified as organofluorine compound . It is also related to or classified as acyl fluoride.
The molecule <smiles>Cl.NOCC(O)=O.NOCC(O)=O</smiles> is the hemihydrochloride salt of (aminooxy)acetic acid. It is a malate-aspartate shuttle (MAS) inhibitor which also inhibits the GABA degradating enzyme 4-aminobutyrate aminotransferase and cystathionine beta-synthetase. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC=C2NC(C(C2=C1Br)=O)=O</smiles> is 4-Bromoisatin. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>CC(C)(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having 3-hydroxyisovaleryl as the acyl substituent. It has a role as a human metabolite. It derives from a 3-hydroxyisovaleric acid.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)S(=O)(=O)C)C(=O)CC4CC4)CO</smiles> is LSM-40264. It is also related to or classified as benzenes, ring assembly, azetidines.
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)S(=O)(=O)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-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>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)OCC(COC(=O)CCC)O</smiles> is a dibutyrin resulting from the condensation of both of the primary hydroxy groups of glycerol with butyric acid. It is a dibutyrin and a secondary alcohol.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O</smiles> is the 1-O-allyl-5-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>[NH3+]C(C(=O)[O-])=CC=1C=CC=CC1</smiles> is an amino acid zwitterion that is the alpha,beta-didehydro derivative of phenylalanine. Major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21</smiles> is a monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2. It is an aromatic ether, a monocarboxylic acid amide and a member of naphthalenes.
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)CC4CC4</smiles> is N-[(3S,9R,10S)-9-[[cyclopropylmethyl(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N[C@@H]2[C@H](CCN(C2=C1C(=O)C)C(=O)CCCN)C</smiles> is Laccarin A. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2C#N)C(=O)C3=CC=CC=C3F)CO</smiles> is (2S,3S,4S)-1-[(2-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@@H](N([C@@H]2C#N)S(=O)(=O)C)CO</smiles> is (2S,3S,4R)-4-(hydroxymethyl)-1-methylsulfonyl-3-(4-pent-1-ynylphenyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C/C(=C\\C(=O)[O-])/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxylic acid functions of mesaconyl-CoA. It is a conjugate base of a mesaconyl-CoA.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)([O-])[O-])O)O)O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is a conjugate base of an oscr#36-CoA.
The molecule <smiles>N([C@H](C(N[C@H](C(N[C@H](C(N[C@H](C#N)CCC(=O)N)=O)CC(C)C)=O)C(C)C)=O)C)C(=O)OCC1=CC=CC=C1</smiles> is Benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-amino-1-cyano-4-oxobutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as peptide .
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)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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-9-yl]methyl]-1-methyl-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=C(C(=N)NC(=C1SC#N)N)SC#N</smiles> is 3,5-dithiocyanatopyridine-2,6-diamine. It has the role of EC 3.4.19.* (omega-peptidase) inhibitor. It is also related to or classified as organic molecular entity.
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)CNC</smiles> is (3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>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[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O[C@H]6[C@H]([C@H](OC([C@@H]6O)O)CO)O)CO)O)O)O</smiles> is a branched amino hexasaccharide consisting of D-galactose at the reducing end with an alpha-L-fucosyl-(1->2)-[N-acetyl-beta-D-galactosaminyl-(1->3)]-beta-D-galactosyl-(1->3)-[alpha-L-fucosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is an amino hexasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1</smiles> is A cyclopropanecarboxylate ester in which the esterifying alcohol is 3-phenoxybenzyl alcohol and the cyclopropane ring is substituted with a 2,2-dichlorovinyl group and with gem-dimethyl groups. It has the role of agrochemical. It has the role of ectoparasiticide. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. It has the role of scabicide. Its functional parent is 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid. It is also related to or classified as cyclopropanecarboxylate ester, cyclopropanes.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10R)-12-[(2R)-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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=C/C=C\\1/C2C(=C(C1=O)O)C=CCO2</smiles> is an organic heterobicyclic compound that is 7,7a-dihydrocyclopenta[b]pyran-6(2H)-one substituted by a hydroxy group at position 5 and a prop-2-en-1-ylidene group at position 7 (the Z isomer). Isolated from the sponge Ulosa and ascidian Diplosoma virens, it exhibits antimicrobial activity and toxicity against HCT116 cells (human colorectal cancer cells) by triggering apoptotic cell death. It has a role as a metabolite, an antimicrobial agent and an antineoplastic agent. It is a cyclic ether, an enol, an enone and an organic heterobicyclic compound.
The molecule <smiles>C/C=C/C=C/C1=CC(=O)C2=C(O1)O[C@@]3(CC[C@@]4([C@@]5([C@H]3[C@H]2O)CC[C@@](C4(C)C)(OC5)O)O)C</smiles> is an organic heteropentacyclic compound with a mixed polyketide-terpenoid origin isolated from Penicillium hesseltinei. It has been shown to exhibit antiviral activity. It has a role as an antiviral agent and a Penicillium metabolite. It is an organic heteropentacyclic compound, a cyclic ether, a bridged compound, a tertiary alcohol, a secondary alcohol, a cyclic ketone and a ketene acetal.