mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1C[C@H](N(C1)C(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)O</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of L-proline. It derives from a L-tryptophan and a L-proline.
The molecule <smiles>C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2N=C(NC3=O)N</smiles> is guanine substituted at the 9 position by a 4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl group. A synthetic analogue of 2'-deoxyguanosine, it is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. Entecavir is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. It is used for the treatment of chronic hepatitis B. It has a role as an EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor and an antiviral drug. It is a member of 2-aminopurines, an oxopurine, a primary alcohol and a secondary alcohol.
The molecule <smiles>C[C@@H](CCO)CCC=C(C)C</smiles> is A citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3R-enantiomer). It is also related to or classified as citronellol .
The molecule <smiles>[H][C@]1(OC(=O)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(N)c2O)[C@@H](C)OC(=O)[C@H](CC(C)C)OC(=O)C(C)(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC</smiles> is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as primary arylamine . It is also related to or classified as benzamides.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=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/CCCCCCCCCCCCC)O</smiles> is a N-acyl-beta-D-galactosylsphingosine in which the acyl group specified is hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.
The molecule <smiles>CNCCc1c(Br)[nH]c2ccccc12</smiles> is 2-Bromo-N-methyltryptamine. It has the role of metabolite. It is also related to or classified as tryptamines.
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)C(=O)NC(C)C</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-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]-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>CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C</smiles> is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester.
The molecule <smiles>CC(=O)C[C@H](C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)[O-]</smiles> is an organic anion that is the conjugate base of (R)-warfarin, obtained by deprotonation of the hydroxy group. It is a conjugate base of a (R)-warfarin. It is an enantiomer of a (S)-warfarin(1-).
The molecule <smiles>[H][C@@]1(C[C@H](O)[C@H](O)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> is A steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as deoxy hexoside, cinnamate ester, steroid ester, methyl ketone, steroid saponin.
The molecule <smiles>C(COP(=O)([O-])OCC(C(=O)[O-])[NH3+])[NH3+]</smiles> is dizwitterionic form of serine phosphoethanolamine having anionic carboxy and phosphate groups and both amino groups protonated. It is a tautomer of a serine phosphoethanolamine.
The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H]</smiles> is (1S,3aR,3a1S,4S,6S,6aS,9aR)-1-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylenedodecahydro-1H-phenalene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is an (S)-2-trans-abscisic acid D-glucopyranosyl ester derived from beta-D-glucopyranose. It derives from a (S)-2-trans-abscisic acid and a beta-D-glucose.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@H]([C@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> is (2S,3S,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(C[C@H](OC)[C@H](O[C@@]2([H])C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)C(C1)=CC[C@]1(O)[C@]2([H])C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]2(C)[C@@](O)(CC[C@]12O)C(C)=O</smiles> is A steroid glycoside isolated from the roots of Cynanchum auriculatum and has been shown to exhibit cytotoxicity against human tumour cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as cinnamate ester, steroid ester, methyl ketone, steroid saponin, deoxy oligosaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4R,7S,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated. It has a role as a bacterial metabolite. It derives from a menaquinone-9.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)(C)[N+]#[C-])[C@]23[H])[N+]#[C-]</smiles> is (1S,3aR,4S,6S,6aS,9aS,9bS)-9a-isocyano-6-(2-isocyano-2-methylpropyl)-1,4-dimethyl-7-methylidene-2,3,3a,4,5,6,6a,8,9,9b-decahydro-1H-phenalene. It has the role of metabolite. It is also related to or classified as diterpenoid .
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)CC4=CC=NC=C4</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>CCCC/C=C\\CCCCCCCCCCCC(=O)O</smiles> is an octadecenoic acid with a cis-double bond at position C-13. It is a conjugate acid of a (13Z)-octadecenoate.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([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)CO)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O</smiles> is a branched amino hexasaccharide consisting of a GlcNAc residue at the reducing end with a Man-alpha(1->6)-[Xyl-beta(1->2)]-Man-beta(1->4)-GlcNAc moiety attached via a beta-(1->4)-linkage and a Man residue attached via an alpha-(1->3)-linkage. It is an amino hexasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>CNC(=O)CSP(=S)(OC)OC</smiles> is a monocarboxylic acid amide that is N-methylacetamide in which one of the hydrogens of the methyl group attached to the carbonyl moiety is replaced by a (dimethoxyphosphorothioyl)sulfanediyl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor, an insecticide, a xenobiotic and an environmental contaminant. It is an organic thiophosphate and a monocarboxylic acid amide. It derives from a N-methyl-2-sulfanylacetamide.
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)C4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-9-[[benzoyl(methyl)amino]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>[H][C@@]12CC[C@@H](O)N(C1=O)[C@@]([H])([C@H](C)CC)C(=O)N(C)[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)N[C@@H](C(C)C)C(=O)O[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)CCC)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N2</smiles> is A 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has the role of metabolite. It has the role of serine protease inhibitor. It has the role of EC 3.4.21.4 (trypsin) inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as organobromine compound . It is also related to or classified as macrocycle .
The molecule <smiles>[H+].COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N</smiles> is an organic cation that is the conjugate acid of N(gamma)-nitro-L-arginine methyl ester It is a conjugate acid of a N(gamma)-nitro-L-arginine methyl ester.
The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)CC(C)=C)[C@]23[H]</smiles> is (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-2-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene. It has the role of metabolite. It is also related to or classified as diterpenoid .
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)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6 and a methyl group at position 8. It has been isolated from Wardomyces anomalus. It has a role as an antimalarial and a fungal metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2[C@H](O)CC[C@H](NC1=O)C2=O)C(C)C</smiles> is A 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzymes elastase and chymotrypsin. It has the role of metabolite. It has the role of serine protease inhibitor. It has the role of EC 3.4.21.1 (chymotrypsin) inhibitor. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>C(CCCCCCC/C=C\CCCCCC)(=O)N</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of (9Z)-hexadecenoic acid with ammonia. It has the role of fungal metabolite. It has the role of human metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose consisting of beta-D-xylopyranose and D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a D-glucopyranose and a beta-D-xylose.
The molecule <smiles>[H][C@@]12CC[C@](C)([N+]#[C-])[C@]3([H])CCC(=C)[C@@]([H])([C@@H](C[C@@H]1C)C=C(C)C)[C@]23[H]</smiles> is (1S,3S,3aR,6S,6aR,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CC(C)OC(=O)CC1C(=O)NCCN1C(=S)NC(=O)C2=CC=C(C=C2)OC</smiles> is 2-[1-[[[(4-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemethyl]-3-oxo-2-piperazinyl]acetic acid propan-2-yl ester.  It is also related to or classified as isopropyl ester . It is also related to or classified as piperazines.
The molecule <smiles>C(C(=O)C(=O)[O-])Br</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-bromopyruvic acid, arising from deprotonation of the carboxy group. It derives from a pyruvate. It is a conjugate base of a 3-bromopyruvic acid.
The molecule <smiles>COc1ccc(CC(O)C(OC(C)=O)C(O)CO)cc1</smiles> is A  pentitol derivative that is 3-O-acetyl-1-deoxypentitol substituted by a 4-methoxyphenyl group at position 1. Isolated from the fermentation broth of Pseudomonas fluorescens and Pseudomonas putida, it exhibits anti-HSV-1 activity. It has the role of metabolite. It has the role of anti-HSV-1 agent.   It is also related to or classified as acetate ester . It is also related to or classified as monomethoxybenzene, triol, pentitol derivative.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)C3CCC3)C</smiles> is N-[(4S,7R,8S)-5-[cyclobutyl(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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It derives from a 2-tert-butylpyrimidin-5-ol.
The molecule <smiles>[H][C@@]12C[C@]3(CC[C@@H]1O)C(C)(C)CCC(=O)[C@@]3(C)OO2</smiles> is Steperoxide A. It has the role of metabolite. It is also related to or classified as cyclohexanones.
The molecule <smiles>CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of (S)-2-(4-chloro-2-methylphenoxy)propanoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (S)-mecoprop. It is an enantiomer of a (R)-2-(4-chloro-2-methylphenoxy)propanoate.
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)CN(C)CC2=CC=CC3=CC=CC=C32.Cl</smiles> is the hydrochloride salt of butenafine. An inhibitor of squalene epoxidase, an enzyme responsible for the creation of sterols needed in fungal cell membranes, it is used for treatment of dermatological fungal infections. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and an antifungal drug. It is a hydrochloride and an ammonium salt. It contains a butenafine.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4S,7R,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]-1,3-benzodioxole-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@]12O[C@@]1(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]1(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@@]11[C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@]([H])([C@@]2([H])C1=O)C3(C)C</smiles> is A tetracyclic diterpenoid that is 6,7-epoxy-13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is hexadecanoic acid. Its functional parent is dodecanoic acid. Its functional parent is 2,3-dimethylbutyric acid. Its functional parent is ingenol.   It is also related to or classified as dodecanoate ester . It is also related to or classified as fatty acid ester . It is also related to or classified as cyclic terpene ketone, tetracyclic diterpenoid.
The molecule <smiles>C(CCCCCCC/C=C\CCCC)(=O)N</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of myristoleic acid with ammonia. Its functional parent is myristoleic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of etiocholanolone 3-glucuronide. It has a role as a human blood serum metabolite, a human urinary metabolite, a human xenobiotic metabolite and a marine xenobiotic metabolite. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of an etiocholanolone 3-glucuronide.
The molecule <smiles>CC1(C)CCC(=O)[C@@]2(C)OO[C@H]3C[C@@]12CC[C@]3(O)CO</smiles> is Merulin D. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@]12CC[C@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@](C[C@@H]5O)(C)C(=O)O)C)C)C)(C)C)O</smiles> is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium wilfordii and Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)[NH+](C)C)O)C)[C@@H](C)O)(C)O)C</smiles> is an organic cation that is the conjugate acid of novamethymycin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a novamethymycin.
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)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. 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(COC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@]3(O)[C@@H](OC(=O)C(C)C(C)C)C(C)=C[C@]3([C@H](C)C[C@]3(OC(=O)CCCCCCCCCCC)[C@@]1([H])C3(C)C)C2=O</smiles> is A tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is hexadecanoic acid. Its functional parent is dodecanoic acid. Its functional parent is 2,3-dimethylbutyric acid. Its functional parent is ingenol.   It is also related to or classified as dodecanoate ester . It is also related to or classified as fatty acid ester . It is also related to or classified as cyclic terpene ketone, tetracyclic diterpenoid.
The molecule <smiles>OC(=O)\C=C/C(Cl)=C\C(O)=O</smiles> is A 3-chloromuconic acid that is cis,cis-muconic acid substituted by a chloro substituent at position 3. Its functional parent is cis,cis-muconic acid. It is a conjugate acid of 3-chloro-cis,cis-muconate(2-). It is also related to or classified as 3-chloromuconic acid .
The molecule <smiles>C([C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)N)C(=O)O</smiles> is a dipeptide formed from two L-aspartic acid units. It has a role as a Mycoplasma genitalium metabolite. It derives from a L-aspartic acid.
The molecule <smiles>C(CC(O)=O)C(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 succinate. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5[C@H]([C@H]([C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is a member of the class of choloyl-CoAs that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of beta-muricholic acid. It derives from a beta-muricholic acid. It is a conjugate acid of a beta-muricholoyl-CoA(4-).
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactopyranosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-galactopyranosyl and alpha-D-glucopyranose residues joined in sequence by (1->4), (1->3) and (1->4) glycosidic linkages. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>CC(C\C=C\C=C/CCC(=C)CC(C)C\C(C)=C\C(O)=O)CC(=O)CC(O)CNC(=O)CC(C)OC(N)=O</smiles> is A fatty acid derivative isolated from the fermentation broth of Alcaligenes sp. YL-02632S. It is an antibiotic with antibacterial activity. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of bacterial metabolite.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as carbamate ester, monocarboxylic acid, fatty acid derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is an anionic ganglioside obtained by deprotonation of the neuraminosyl carboxy groups of ganglioside GD3 (d18:1/C18:0); major species at pH 7.3. It is an anionic ganglioside and a ganglioside GD3(2-). It is a conjugate base of an alpha-Neu5Ac-(2->8)-alpha-Neu5Ac-(2->3)-beta-Gal-(1->4)-beta-Glc-(1<->1')-Cer(d18:1/18:0).
The molecule <smiles>[H][C@@]12C[C@]3(CC[C@]1(O)CO)C(C)(C)C=CC(=O)[C@@]3(C)OO2</smiles> is Merulin C, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
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-[(4R,7S,8S)-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>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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.