mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has the role of serotonergic agonist. It has the role of vasoconstrictor agent. Its functional parent is N,N-dimethyltryptamine.  It is also related to or classified as sulfonamide . It is also related to or classified as tryptamines.
The molecule <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It has the role of antiemetic. It is also related to or classified as organochlorine compound . It is also related to or classified as phenothiazines, N-(2-hydroxyethyl)piperazine, N-alkylpiperazine.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It is also related to or classified as carotenol.
The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O</smiles> is an organic sodium salt that is the sodium salt of cefmetazole. It has the role of antimicrobial agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a D-4-hydroxyphenylglycine.
The molecule <smiles>CCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as 3-hydroxyvaleryl. It has a role as a human metabolite. It derives from a 3-hydroxypentanoic acid.
The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C</smiles> is A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has the role of metabolite. It has the role of non-narcotic analgesic. It has the role of hallucinogen. It has the role of epitope. It has the role of cannabinoid receptor agonist. It is also related to or classified as diterpenoid . It is also related to or classified as polyketide . It is also related to or classified as benzochromene, phytocannabinoid.
The molecule <smiles>Nc1ccc(cc1)\N=N\c1ccccc1</smiles> is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It has the role of dye. It has the role of allergen. Its functional parent is azobenzene. It is also related to or classified as azobenzenes . It is also related to or classified as primary arylamine .
The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is 1D-myo-inositol 1,2,3,5,6-pentakisphosphate. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-). It is also related to or classified as myo-inositol pentakisphosphate.
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)CN(C)C</smiles> is 1-[(3R,9S,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]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=CCC(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin.
The molecule <smiles>[197Au]</smiles> is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as gold(0) .
The molecule <smiles>C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is A 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has the role of 5-hydroxytryptamine 2B receptor agonist. It has the role of 5-hydroxytryptamine 2C receptor agonist. It is also related to or classified as 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl It has a role as a human blood serum metabolite.
The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC</smiles> is A progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has the role of antineoplastic agent. It has the role of progestin. It has the role of progesterone receptor agonist.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[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)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-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]-4-pyridinecarboxamide. 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@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)O)C(=O)[O-])(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroorienticin B.
The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a glycoside phosphate that is salicin bearing an O-phospho group at position 6. It derives from a salicin. It is a conjugate acid of a salicin-6-phosphate(2-).
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12</smiles> is A carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has the role of antifungal agent. It has the role of apoptosis inducer. It has the role of fungal metabolite. It has the role of Penicillium metabolite. It has the role of EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor.  It is also related to or classified as polyketide .   It is also related to or classified as carboxylic ester . It is also related to or classified as hexahydronaphthalenes, 2-pyranones, statin (naturally occurring).
The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is (2S)-7-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1</smiles> is N-[[(cyclohexylamino)-sulfanylidenemethyl]amino]carbamic acid tert-butyl ester. Its functional parent is carbazic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate base of an ADP. It is a conjugate acid of an ADP(3-).
The molecule <smiles>CC(CCN=C(N)N)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. It contains a guanidino group. It derives from a valeric acid. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion.
The molecule <smiles>O=C1C(OC)=C(O)C=2C(O)=C3C(C)(C)[C@@H](OC3=C4C2C1=C(O)C=C4C)C</smiles> is Erabulenol A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon.
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)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> is an ADP-D-ribose with alpha configuration at the anomeric centre. It is also related to or classified as ADP-D-ribose .
The molecule <smiles>CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Adametizine B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O[C@@H]9[C@H]([C@@H]([C@H](O[C@H]9O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc dodecasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C(C(=O)O)N=C(N)N</smiles> is the N-amidino derivative of glycine. It has a role as a human metabolite, a mouse metabolite, a nutraceutical, a rat metabolite and a bacterial metabolite. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid zwitterion.
The molecule <smiles>O=C/1N[C@]2(OC3=C4C(C(=O)C5=C(C4=C2)C=C(O)C=C5O)=C(O)C=C3C)C(=O)N\C1=C/C=6C7=C(C(=CC(=C7)CC=C(C)C)CC=C(C)C)NC6C(C=C)(C)C</smiles> is (+)-(R)-variecolortide D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. 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)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. 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@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.
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)O)CO)CCCCCCCCC(OC)=O</smiles> is methyl-8-{[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide . It is also related to or classified as glucosamine oligosaccharide, lactosamines.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=N5)C(=O)O)CO</smiles> is (2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[oxo(2-pyridinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>COP(=O)([O-])[O-]</smiles> is dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a phosphoantigen and an epitope. It is a conjugate base of a methyl dihydrogen phosphate.
The molecule <smiles>CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C</smiles> is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9R,10S)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C(=O)[C@@]2(C3=C(C4=C(C5=C(N4[C@@]2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O</smiles> is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.
The molecule <smiles>C=1(Cl)C(=C(C=CC1)Cl)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> is 2-(2,6-Dichlorophenyl)-3-(4,6-diphenylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidines.
The molecule <smiles>C1=CC(=CC=C1C=CC(=O)NC(=S)NNC(=O)C2=NC=CN=C2)F</smiles> is 3-(4-fluorophenyl)-N-[[[oxo(2-pyrazinyl)methyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C1CCc2nnnn2CC1</smiles> is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
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-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-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]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)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>C1CC1(C(=O)[O-])N</smiles> is an alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid. It derives from a cyclopropanecarboxylate. It is a conjugate base of a 1-aminocyclopropanecarboxylic acid and a 1-aminocyclopropanecarboxylic acid zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[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)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C</smiles> is a dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has a role as an antigen.
The molecule <smiles>[129Xe]</smiles> is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as xenon(0) . It is also related to or classified as xenon atom .
The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> is Fumonisin FP1. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)C\C=C(/C)[C@H](O)[C@H](C)\C=C\C=C/[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1</smiles> is A polyketide that is 2,3-dihydrofuran substituted by hydroxy, methyl, oxo, methyl and (2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trien-1-yl groups at positions 2, 2, 3, 4, and 5, respectively. It is a cytotoxic natural product found in several myxobacteria species and inhibits the growth of some filamentous fungi. It has the role of toxin. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as polyketide .   It is also related to or classified as lactol . It is also related to or classified as secondary alcohol . It is also related to or classified as oxolanes, triol.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(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]-3-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13578. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC=C(C)C)c1ccc(C)cc1</smiles> is an alpha-curcumene that has R configuration at the chiral centre. It has the role of metabolite. It is also related to or classified as alpha-curcumene .