JAZL/ChemGist-CHON huggingface dataset:
Compound: delta-Cadinol
SMILES: O[C@]1([C@@H]2[C@@H](C=C(C)CC2)[C@H](C(C)C)CC1)C
InChIKey: LHYHMMRYTDARSZ-ZQDZILKHSA-N
Synonyms: delta-Cadinol, (1R,4S,4aR,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol, DTXSID00173061, RefChem:1083122, DTXCID4095552, 19435-97-3, (1R,4S,4aR,8aS)-1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, Muurolol, 1-Naphthalenol, 1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-, (1R-(1alpha,4beta,4abeta,8abeta))-, (-)-TORREYOL, 1beta-Cadin-4-en-10-ol, orb2563884, SCHEMBL5653564, (1R,4S,4aR,8aS)-4-Isopropyl-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-ol, CHEBI:156223, LHYHMMRYTDARSZ-ZQDZILKHSA-N, HY-N12804, CS-1050966, G89228, Q5254530, [1R-(1alpha,4beta,4abeta,8abeta)]-1,2,3,4,4a,7,8,8a-octahydro-1,6-dimethyl-4-(1-methylethyl)-1-naphthalenol
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (-)-delta-cadinol is a cadinane sesquiterpenoid that consists of 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1R,4S,4aR,8aS)-configuration. It has a role as a plant metabolite and an algal metabolite. It is a member of octahydronaphthalenes, a cadinane sesquiterpenoid and a tertiary alcohol. It is an enantiomer of a (+)-delta-cadinol.
chebi: A cadinane sesquiterpenoid that consists of 1,6-dimethyl-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene having a hydroxy substituent at position 1 and (1<i>R</i>,4<i>S</i>,4a<i>R</i>,8a<i>S</i>)-configuration.
wikipedia: δ-Cadinol is an organic compound, a sesquiterpenoid alcohol produced by many plants as well as some animals and microorganisms.  It is a white crystalline solid, soluble in isopropyl ether and ethanol. It is an epimer of α-cadinol.
δ-Cadinol exists in nature as either of two enantiomers distinguished by the prefixes (+)- and (−)-. The (+)-isomer was identified by E. Shinozaki in 1922 from the leaves of Torreya nucifera and originally named torreyol.  The (−)-isomer was isolated in 1951 by Haagen-Smit and others from Pinus albicaulus and first called albicaulol. Its structure was determined in 1970 by Lars Westfelt. Other names were given to δ-cadinol based on its various biological sources before the structures were confirmed, including sesquigoyol for (+)-δ-cadinol and pilgerol for (−)-δ-cadinol. Lambertol is thought to be either (+)-δ-cadinol or (−)-δ-cadinol. Cedrelanol was originally thought to be identical to (−)-δ-cadinol but was later confirmed to have the structure of τ-cadinol.
Compound: base J
SMILES: O=c1[nH]c(=O)c(CO[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)c[nH]1
InChIKey: SUDBRAWXUGTELR-HPFNVAMJSA-N
Synonyms: base J, 979DWB8FWS, UNII-979DWB8FWS, 53910-89-7, 5-((beta-D-Glucopyranosyloxy)methyl)-2,4(1H,3H)-pyrimidinedione, 2,4(1H,3H)-Pyrimidinedione, 5-((beta-D-glucopyranosyloxy)methyl)-, 2,4(1H,3H)-Pyrimidinedione, 5-[(beta-D-glucopyranosyloxy)methyl]-, DTXSID201030137, .BETA.-D-GLUCOSYL-HYDROXYMETHYLURACIL, (2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)methyl beta-D-glucopyranoside, 5-((.BETA.-D-GLUCOPYRANOSYLOXY)METHYL)-2,4(1H,3H)-PYRIMIDINEDIONE
Theoretical properties:
molecular_formula: C11H16N2O8
molecular_weight: 304.25 g/mol
exact_mass: 304.09066547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 158 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: β-D-Glucopyranosyloxymethyluracil or base J is a hypermodified nucleobase found in the DNA of kinetoplastids including the human pathogenic trypanosomes. It was discovered in 1993, in the trypanosome Trypanosoma brucei and was the first hypermodified nucleobase found in eukaryotic DNA; it has since been found in other kinetoplastids, including Leishmania.
Within these organisms Base J acts as a RNA polymerase II transcription terminator, with its removal in knockout cells being accompanied by a massive read-through at RNA polymerase II termination sites, which ultimately proves lethal to the cell.
Base J is formed by the initial hydroxylation of thymidine and the subsequent glycosylation by an as yet unidentified glycosyltransferase.
Compound: 4-carbamoyl-2-acetamidobutanoic acid
SMILES: O=C(O)C(NC(=O)C)CCC(=O)N
InChIKey: KSMRODHGGIIXDV-UHFFFAOYSA-N
Synonyms: 4-carbamoyl-2-acetamidobutanoic acid, 5817-09-4, RefChem:520657, 825-602-8, Acetylglutamine, 2-acetamido-5-amino-5-oxopentanoic acid, N(2)-acetylglutamine, N(sup2)-Acetyl-L-glutamine, Glutamine, N2-acetyl-, L- (8CI), Ac-D-Gln-OH, Glutamine, N-acetyl-, alpha-N-Acetyl-L-glutamine;N2-Acetylglutamine, Aceglutamidum [INN-Latin], N-alpha-Acetyl-L-glutamine, Aceglutamida [INN-Spanish], Acetyl-D-glutamine, NCGC00183120-01, 2-acetamido-5-amino-5-oxo-pentanoic acid, bmse000145, bmse001000, SCHEMBL287577, ALPHA-N-ACETYL-GLUTAMINE, CHEMBL3184604, CHEBI:73685, HMS5083L03, 4-carbamoyl-2-acetamidobutanoicacid, EBC-47161, MSK169997, SBB067153, AKOS000159972, AKOS016605458, 2-(acetylamino)-4-carbamoylbutanoic acid, DB-046574, 2-(acetylamino)-5-amino-5-oxopentanoic acid, EN300-65857, Q4673064, Z85900147, 10B6E98F-2CB8-4D96-80D6-1CDC5541D3B2
Theoretical properties:
molecular_formula: C7H12N2O4
molecular_weight: 188.18 g/mol
exact_mass: 188.07970687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N(2)-acetylglutamine is a glutamine derivative with an acetyl group bound at the alpha-amino group. It has a role as a human urinary metabolite. It is a N-acetyl-amino acid and a N(2)-acylglutamine.
chebi: A glutamine derivative with an acetyl group bound at the α-amino group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: alpha-Amyrin
SMILES: O[C@@H]1C([C@H]2[C@]([C@@H]3[C@@]([C@]4(C([C@H]5[C@@](CC[C@H]([C@@H]5C)C)(C)CC4)=CC3)C)(C)CC2)(C)CC1)(C)C
InChIKey: FSLPMRQHCOLESF-SFMCKYFRSA-N
Synonyms: alpha-Amyrin, 638-95-9, Viminalol, alpha-Amyrine, 5alpha-urs-12-en-3beta-ol, (3beta)-urs-12-en-3-ol, 30ZAG40J8N, (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol, CHEBI:10213, DTXSID701025612, NSC-114787, 4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol, RefChem:27236, DTXCID801509877, 211-352-1, Urs-12-en-3beta-ol, a-amyrin, Urs-12-en-3-ol, (3b)-, CHEMBL455357, .alpha.-Amyrenol, (3.beta.)-Urs-12-en-3-ol, MFCD00016754, (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol, alfa-Amyrin, UNII-30ZAG40J8N, alpha -Amyrin, EINECS 211-352-1, NSC 114787, ALPHA AMYRIN, urs-12-ene-3beta-ol, AMYRIN, ALPHA-, Urs-12-en-3?-ol, amyrin, (3alpha)-isomer, SCHEMBL377781, .ALPHA.-AMYRIN [MI], orb1297469, orb3139284, (3?)-Urs-12-en-3-ol, alpha-Amyrin, analytical standard, FSLPMRQHCOLESF-SFMCKYFRSA-N, Urs-12-en-3-ol, (3beta)-, EX-A6942, HY-N8423, 3.BETA.-HYDROXYURS-12-ENE, BDBM50241956, NSC785140, AKOS024319514, EBC-616316, FA66691, FS-7707, LMPR0106170001, NSC-785140, DA-70724, CS-0144137, NS00042072, C08615, D85201, Q2501558, (3ss)-Urs-12-en-3-ol; 3ss-Hydroxyurs-12-ene; a-Amirin; a-Amyrin, (3S,4aR,6aR,6bS,8aR,11R,12S,12aR,14aR,14bR)-4,4,6a,6b,8a,11,12,14b-Octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-eicosahydro-picen-3-ol
Theoretical properties:
molecular_formula: C30H50O
molecular_weight: 426.7 g/mol
exact_mass: 426.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-amyrin is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
chebi: A pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3β position is substituted by a hydroxy group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: α-Amyrin synthase (EC 5.4.99.40, 2,3-oxidosqualene alpha-amyrin cyclase, mixed amyrin synthase) is an enzyme with systematic name (3S)-2,3-epoxy-2,3-dihydrosqualene mutase (cyclizing, alpha-amyrin-forming). This enzyme catalyses the following chemical reaction

(3S)-2,3-epoxy-2,3-dihydrosqualene 
  
    
      
        ⇌
      
    
    {\displaystyle \rightleftharpoons }
  
 alpha-amyrin
This multifunctional enzyme produces both alpha- and beta-amyrin.
Compound: IPRONIDAZOLE
SMILES: O=[N+]([O-])c1n(c(C(C)C)nc1)C
InChIKey: NTAFJUSDNOSFFY-UHFFFAOYSA-N
Synonyms: IPRONIDAZOLE, 14885-29-1, 1H-Imidazole, 1-methyl-2-(1-methylethyl)-5-nitro-, 2-Isopropyl-1-methyl-5-nitroimidazole, Ipronidazol, Ro 7-1554, Ipronidazolo, Ipronidazolum, NSC-109212, DTXSID7046839, RO-7-1554, NSC109212, Ro-71554, 045BU63E23, DTXCID5026839, RefChem:791229, 238-957-3, Ipropran, Ro 07-1554, 1-methyl-5-nitro-2-propan-2-ylimidazole, Imidazole, 2-isopropyl-1-methyl-5-nitro-, 1H-Imidazole, 2-isopropyl-1-methyl-5-nitro-, NSC 109212, 1-Methyl-2-(1-methylethyl)-5-nitro-1H-imidazole, M+B 16905, 2-Isopropyl-1-methyl-5-nitro-1H-imidazole, 1-methyl-5-nitro-2-(propan-2-yl)-1H-imidazole, 2-isopropyl-1-methyl-5-nitro-imidazole, NCGC00181095-01, Ipronidazolo [DCIT], Ipronidazol [INN-Spanish], Ipronidazolum [INN-Latin], Ipronidazile (1000 ug/mL in Methanol), 1-Methyl-2-isopropyl-5-nitroimidazole, EINECS 238-957-3, BRN 0744577, Ipronidazole [USAN:INN:BAN], UNII-045BU63E23, IPRONIDAZOLE [MI], Ipronidazole (USAN/INN), IPRONIDAZOLE [INN], IPRONIDAZOLE [USAN], IPRONIDAZOLE [MART.], SCHEMBL159633, CHEMBL334786, orb2695741, orb3025445, IPRONIDAZOLE [GREEN BOOK], MSK5542, CHEBI:181451, Tox21_112711, MSK5542-100M, AKOS006271453, FM24647, 2-Isopropyl-1-methyl-5- nitroimidazole, NCGC00181095-02, CAS-14885-29-1, HY-151217, Ipronidazole Solution in Methanol, 100ug/mL, NS00010365, 2-Isopropyl-1-methyl-5-nitro-1H-imidazole #, D04608, H37432, Ipronidazole, VETRANAL(TM), analytical standard, Q6065435, 5-(Hydroxy(oxido)amino)-2-isopropyl-1-methyl-1H-imidazole, N-(3-methyl-2-propan-2-ylimidazol-4-yl)-N-oxidohydroxylamine, InChI=1/C7H11N3O2/c1-5(2)7-8-4-6(9(7)3)10(11)12/h4-5H,1-3H
Theoretical properties:
molecular_formula: C7H11N3O2
molecular_weight: 169.18 g/mol
exact_mass: 169.085126602 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ipronidazole is a member of imidazoles and a C-nitro compound.
chembl: IPRONIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ipronidazole is an antiprotozoal drug of the nitroimidazole class used in veterinary medicine.  It is used for the treatment of histomoniasis in turkeys and for swine dysentery.
Compound: 2,6-DIISOPROPYLNAPHTHALENE
SMILES: c12c(cc(C(C)C)cc1)ccc(c2)C(C)C
InChIKey: GWLLTEXUIOFAFE-UHFFFAOYSA-N
Synonyms: 2,6-DIISOPROPYLNAPHTHALENE, 24157-81-1, Naphthalene, 2,6-bis(1-methylethyl)-, 2,6-DIPN, 2,6-Bis(1-methylethyl)naphthalene, Naphthalene, 2,6-diisopropyl-, DTXSID7035272, 1X71YEU9QB, NSC-166467, DTXCID5015272, CHEBI:145669, 2,6-disopropylnaphtalene, RefChem:83260, 246-045-1, 2,6-di(propan-2-yl)naphthalene, 2,6-Di-iso-propylnaphthalene, MFCD00021648, EINECS 246-045-1, UNII-1X71YEU9QB, EPA Pesticide Chemical Code 055803, NSC 166467, Amplify, NSC166467, Naphthalene,6-diisopropyl-, 2,6-diisopropyl naphthalene, SCHEMBL181347, 2,6-bis(methylethyl)naphthalene, CHEMBL3182870, SCHEMBL30031337, Naphthalene,6-bis(1-methylethyl)-, Tox21_301083, DIISOPROPYLNAPHTHALENE, 2,6-, AKOS015838375, CS-W014993, FD62592, MSK001109-100A, 2,6-Diisopropylnaphthalene, AldrichCPR, MSK001109-1000A, NCGC00163959-01, NCGC00163959-02, NCGC00254984-01, AS-40344, SY009039, CAS-24157-81-1, D1598, NS00010761, ST50405143, F341830, Q424809, 2,6-Diisopropylnaphthalene Solution in Acetonitrile, 1000ug/mL, 2,6-Diisopropylnaphthalene Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C16H20
molecular_weight: 212.33 g/mol
exact_mass: 212.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 16
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2,6-diisopropylnaphthalene is a member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage. It has a role as an agrochemical and a plant growth retardant.
chebi: A member of the class of napthalenes that is naphthalene which is substituted by an isopropyl group at positions 2 and 6. It is a plant growth regulator which inhibits the sprouting of potatoes during storage.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-Diisopropylnaphthalene (2,6-DIPN) is an organic compound with the formula C10H6(i-Pr)2 (where i-Pr = isopropyl). 2,6-DIPN is one of several isomers of diisopropylnaphthalene. It is a white or colorless solid.
2,6-DIPN is plant growth regulator.  It helps inhibit the sprouting of potatoes during storage, especially in combination with chlorpropham. 2,6-DIPN is intended for use in the manufacturing of products intended to prevent sprouting of stored potatoes.
2,6-DIPN can be oxidized to 2,6-naphthalenedicarboxylic acid.
Compound: Phenamidine
SMILES: O(c1ccc(C(=N)N)cc1)c2ccc(C(=N)N)cc2
InChIKey: DMABBVCVVXMJDH-UHFFFAOYSA-N
Synonyms: Phenamidine, 101-62-2, 4,4'-Oxydibenzamidine, di(4-amidinophenyl)ether, 382086V7IB, DTXSID10143619, RefChem:172596, DTXCID5066110, 202-960-8, 4-(4-carbamimidoylphenoxy)benzenecarboximidamide, 4,4/'-DIBENZAMIDINE OXIDE, UNII-382086V7IB, EINECS 202-960-8, PHENAMIDINE [MI], SCHEMBL483100, CHEMBL588339, BENZAMIDINE, 4,4'-OXYDI-, 4-(4-carbamimidoylphenoxy)benzamidine, 4,4'-Oxydi(benzene-1-carboximidamide), 4,4'-OXYBISBENZENECARBOXIMIDAMIDE, NS00023074, Q2085485, C-[4-(4-Diaminomethyl-phenoxy)-phenyl]-methanediamine
Theoretical properties:
molecular_formula: C14H14N4O
molecular_weight: 254.29 g/mol
exact_mass: 254.11676108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenamidine is an antiprotozoal drug of the amidine class used in veterinary medicine.  It is used to treat Babesia infection (babesiosis) dogs, horses, and cattle.  Because the drug causes frequent allergic reactions, it is usually combined with an antihistamine.
Compound: Maduramicin acid
SMILES: O=C(O)C[C@]1(O[C@H]([C@H](OC)[C@H]([C@@H]1C)OC)[C@@H]([C@H]2O[C@]3(O[C@@]([C@@H]4O[C@@]([C@@H]5O[C@@H]([C@H]6O[C@](O)([C@H](C)C[C@@H]6C)C)C[C@@H]5O[C@H]7O[C@H]([C@H](OC)[C@H](C7)OC)C)(C)CC4)(C)CC3)C[C@@H]([C@H]2C)O)C)O
InChIKey: RWVUEZAROXKXRT-VQLSFVLHSA-N
Synonyms: Maduramicin acid, Maduramicin alpha, 6S6GVE3CIQ, 79356-08-4, X 14868A, DTXSID001044546, RefChem:925167, DTXCID901526666, Cygro, X-14868A, MADURAMICIN .ALPHA., H-Lys-Lys-Lys-OHacetate98%, ANTIBIOTIC X 14868A, 2-[(2R,3S,4S,5R,6S)-6-[(1R)-1-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-[(2R,3S,5R)-3-[(2R,4S,5S,6S)-4,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,5R,6S)-6-hydroxy-3,5,6-trimethyloxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]ethyl]-2-hydroxy-4,5-dimethoxy-3-methyloxan-2-yl]acetic acid, UNII-6S6GVE3CIQ, American Cyanamid 274297, CHEMBL1909065, SCHEMBL22574796, CHEBI:219859, HY-N7071, CS-0077215, Q6728839, (3R,4S,5S,6R,7S,22S)-23,27-Didemethoxy-2,6,22-tridemethyl-11-O-demethyl-22-[(2,6-dideoxy-3,4-di-O-methyl-.beta.-L-arabino-hexopyranosyl)oxy]-6-methoxy-lonomycin A, Lonomycin A, 23,27-didemethoxy-2,6,22-tridemethyl-11-O-demethyl-22-((2,6-dideoxy-3,4-di-O-methyl-beta-L-arabino-hexopyranosyl)oxy)-6-methoxy-, (3R,4S,5S,6R,7S,22S)-
Theoretical properties:
molecular_formula: C47H80O17
molecular_weight: 917.1 g/mol
exact_mass: 916.53955108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 17
rotatable_bond_count: 13
heavy_atom_count: 64
topological_polar_surface_area: 209 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: X-14868A is a glycoside.
chembl: MADURAMICIN ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Maduramicin (maduramycin) is an antiprotozoal agent used in veterinary medicine to prevent coccidiosis.  It is a natural chemical compound first isolated from the actinomycete Actinomadura rubra.
Compound: Darexaban
SMILES: O=C(Nc1c(O)cccc1NC(=O)c2ccc(OC)cc2)c3ccc(N4CCN(C)CCC4)cc3
InChIKey: IJNIQYINMSGIPS-UHFFFAOYSA-N
Synonyms: Darexaban, 365462-23-3, Tanexaban, N-[2-HYDROXY-6-(4-METHOXYBENZAMIDO)PHENYL]-4-(4-METHYL-1,4-DIAZEPAN-1-YL)BENZAMIDE, YM-150, YM150 cpd, YM150, N-(2-Hydroxy-6-(4-methoxybenzamido)phenyl)-4-(4-methyl-1,4-diazepan-1-yl)benzamide, KF322K101S, DTXSID101030146, darexabanum, RefChem:130958, DTXCID201515254, Darexaban [INN], N-(3-Hydroxy-2-(4-(4-methyl-1,4-diazepan-1-yl)benzamido)phenyl)-4-methoxybenzamide, CHEMBL1922235, Tanexaban [INN], N-[2-hydroxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide, UNII-KF322K101S, DAREXABAN [WHO-DD], orb1304515, SCHEMBL2227024, C27H30N4O4, EX-A5673, BDBM50358252, MFCD16620506, AKOS040751402, AT18264, DB12289, FD36340, BS-46688, HY-14853, DB-298615, CS-0003596, NS00072937, Q5222570, N-[2-[(4-methoxyphenyl)carbonylamino]-6-oxidanyl-phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
Theoretical properties:
molecular_formula: C27H30N4O4
molecular_weight: 474.6 g/mol
exact_mass: 474.22670545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 35
topological_polar_surface_area: 94.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DAREXABAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Darexaban (YM150) is a direct inhibitor of factor Xa created by Astellas Pharma. It is an experimental drug that acts as an anticoagulant and antithrombotic to prevent venous thromboembolism after a major orthopaedic surgery, stroke in patients with atrial fibrillation and possibly ischemic events in acute coronary syndrome. The development of darexaban was discontinued in September 2011.
Compound: Nitrourea
SMILES: O=[N+]([O-])NC(=O)N
InChIKey: CMUOJBJRZUHRMU-UHFFFAOYSA-N
Synonyms: Nitrourea, N-Nitrocarbamide, 1-Nitrourea, UREA, NITRO-, N-Nitrourea, Nitro urea, Urea, N-nitro-, UN0147, UNII-3UA35787YZ, 3UA35787YZ, NITROUREA [MI], EINECS 209-144-0, NSC 14982, NSC-14982, DTXSID4060311, UN-0147, RefChem:166154, DTXCID1041922, 209-144-0, 556-89-8, NSC14982, Nitroharnstoff, nitro isourea, SCHEMBL304553, STL453568, AKOS015919402, DB-052775, N0328, Nitro urea [UN0147]  [Explosive 1.1D], NS00033367, EN300-19850, Q7041515
Theoretical properties:
molecular_formula: CH3N3O3
molecular_weight: 105.05 g/mol
exact_mass: 105.01744097 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitrourea is a strong high explosive compound synthesized by the nitration of urea or by way of a dehydration reaction of urea nitrate with sulfuric acid at 0 °C (32 °F).
SMILES: O=C(c1c2OC(C=Cc2c(O)c(c1O)Cc3c(O)c(c(O)c(c3O)C)C(=O)C)(C)C)/C=C/c4ccccc4
InChIKey: DEZFNHCVIZBHBI-ZHACJKMWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A chromenol that is 2,2-dimethyl-2<em>H</em>-chromene substituted by hydroxy groups at positions 5 and 7, a 3-acetyl-2,4,6-trihydroxy-5-methylbenzyl group at position 6 and a (1<i>E</i>)-3-oxo-1-phenylprop-1-en-3-yl group at position 8. A potassium channel opener, it is isolated from <em>Mallotus philippensis</em>.
chembl: ROTTLERIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1[C@@]23C=C(C)[C@@H]([C@@]2(O)[C@H](O)C(=C[C@H]1[C@@H]4C(C)(C)[C@@H]4C[C@H]3C)CO)OC(=O)/C(=C/C)/C
InChIKey: VDJHFHXMUKFKET-WVXVGKHRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1[C@@H]2[C@@]([C@H]3CC[C@]4([C@H]([C@@H]3C1)CCC4=O)C)(CC\C(\C2)=N/OCCN)C
InChIKey: MPYLDWFDPHRTEG-PAAYLBSLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: alpha-Vetivone
SMILES: O=C1C=C2[C@](CC(=C(C)C)CC2)(C)[C@@H](C1)C
InChIKey: NIIPDXITZPFFTE-ABAIWWIYSA-N
Synonyms: alpha-Vetivone, Isonootkatone, 15764-04-2, UNII-WA62V77MMV, .alpha.-Vetivone, WA62V77MMV, (+)-Isonootkatone, (+)-.alpha.-Vetivon, (+)-.alpha.-Vetivone, EINECS 239-855-1, (4R,4aS)-4,4a-dimethyl-6-propan-2-ylidene-4,5,7,8-tetrahydro-3H-naphthalen-2-one, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R,4aS)-, .ALPHA.-VETIVONE [MI], DTXSID60884848, 4.beta.H,5.alpha.-Eremophila-1(10),7(11)-dien-2-one, 2(3H)-Naphthalenone, 4,4a,5,6,7,8-hexahydro-4,4a-dimethyl-6-(1-methylethylidene)-, (4R-cis)-, (4R,4aS)-6-isopropylidene-4,4a-dimethyl-4,5,7,8-tetrahydro-3H-naphthalen-2-one, (4R-CIS)-4,4A,5,6,7,8-HEXAHYDRO-4,4A-DIMETHYL-6-(1-METHYLETHYLIDENE)-2(3H)-NAPHTHALENONE, (+)-alpha-Vetivone, a-Vetivone, RefChem:111401, (+)-ALPHA-VETIVON, DTXCID201024269, 4betaH,5alpha-Eremophila-1(10),7(11)-dien-2-one, 239-855-1, C09744, (4R-cis)-4,4a,5,6,7,8-Hexahydro-4,4a-dimethyl-6-(1-methylethylidene)naphthalen-2(3H)-one, SCHEMBL1545445, CHEBI:10339, NIIPDXITZPFFTE-ABAIWWIYSA-N, NS00051642, Q8083965
Theoretical properties:
molecular_formula: C15H22O
molecular_weight: 218.33 g/mol
exact_mass: 218.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpha-Vetivone is a sesquiterpenoid.
wikipedia: α-Vetivone  is an organic compound that is classified as a sesquiterpene (derived from three isoprene units).  It is a major component of the oil of vetiver, which is used to prepare certain high value perfumes.
α-Vetivone is isolated by steam distillation of the roots of the grass Vetiveria zizanioides. Two other components of this distillate are the sesquiterpenes khusimol and β-vetivone shown below.