JAZL/ChemGist-CHON huggingface dataset:
Compound: 2-NONANOL
SMILES: OC(CCCCCCC)C
InChIKey: NGDNVOAEIVQRFH-UHFFFAOYSA-N
Synonyms: 2-NONANOL, NONAN-2-OL, 628-99-9, 1-Methyl-1-octanol, Methyl heptyl carbinol, FEMA No. 3315, NSC-9481, 292T5234DX, CHEBI:78304, DTXSID60862323, (+-)-2-Nonanol, RefChem:477246, DTXCID50811108, 211-065-1, 2-Nonyl Alcohol, Heptylmethylcarbinol, Heptyl methyl carbinol, (R)-()-2-Nonanol, Methylheptylcarbinol, MFCD00004593, n-Nonan-2-ol, Nonanol-(2), 2-hydroxynonane, 1-Octanol, methyl-, 2-Nonanol (natural), UNII-292T5234DX, NSC9481, NSC 9481, EINECS 211-065-1, 2-Nonanol, 99%, AI3-37210, DL-NONAN-2-OL, 2-NONANOL [FHFI], 2-Nonanol, >=97%, SCHEMBL162308, SCHEMBL208361, SCHEMBL276345, CHEMBL454517, orb1680068, SCHEMBL1246349, SCHEMBL3930548, SCHEMBL6440333, SCHEMBL6902315, (+/-)-2-NONANOL, SCHEMBL11774646, FEMA 3315, LMFA05000619, MSK163113, SBB008521, AKOS009157271, MSK163113-100M, SB83909, MSK163113-1000M, AS-56260, SY049785, 2-Nonanol Solution in Methanol, 100ug/mL, 2-Nonanol Solution in Methanol, 1000ug/mL, CS-0319684, N0334, NS00042763, D97855, Q4596913, 2-NONANOL, 2-Nonadecanol, 1-Methyl-1-octanol, Heptyl methyl carbinol, Methyl heptyl carbinol, 2-Nonanol (natural), NONAN-2-OL, N30307_ALDRICH, W331503_ALDRICH, FEMA No. 3315, 74290_FLUKA, NSC9481, NSC 9481, EINECS 211-065-1, SBB008521, AI3-37210, TL8004308, 628-99-9, 74683-66-2
Theoretical properties:
molecular_formula: C9H20O
molecular_weight: 144.25 g/mol
exact_mass: 144.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 10
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 193.00 to 194.00 °C. @ 760.00 mm Hg
melting_point: -35.5 °C
density: 0.823-0.847 (20Â°)
solubility: 0.259 mg/mL at 15 °C
Descriptions:
pubchem: Nonan-2-ol is a secondary alcohol that is nonane substituted by a hydroxy group at position 2. It has a role as a pheromone, a volatile oil component, a flavouring agent, a plant metabolite, a bacterial metabolite and a rat metabolite. It is a nonanol and a secondary alcohol.
chebi: A secondary alcohol that is nonane substituted by a hydroxy group at position 2.
chembl: 2-NONANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Nonanol is a simple alcohol. It has the odor of cucumber, and has been identified in oysters. It is used by several insects as pheromones. It is commercially available.
Compound: Uvaricin
SMILES: O=C1O[C@@H](C)C=C1CCCCCCCCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@@H]3O[C@@H]([C@@H](OC(=O)C)CCCCCCCCCC)CC3)CC2
InChIKey: JQOYPOSGHDJFLI-AVNCTIOFSA-N
Synonyms: Uvaricin, 82064-83-3, YGW6MN47BB, RefChem:908456, ((1S)-1-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxy-13-((2S)-2-methyl-5-oxo-2H-furan-4-yl)tridecyl)tetrahydrofuran-2-yl)tetrahydrofuran-2-yl)undecyl) acetate, 2(5H)-Furanone, 3-(13-(5'-(1-(acetyloxy)undecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-, 2(5H)-Furanone, 3-((13R)-13-((2R,2'R,5R,5'R)-5'-((1S)-1-(acetyloxy)undecyl)octahydro(2,2'-bifuran)-5-yl)-13-hydroxytridecyl)-5-methyl-, (5S)-, [(1S)-1-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-hydroxy-13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecyl]oxolan-2-yl]oxolan-2-yl]undecyl] acetate, CHEMBL504329, C08572, (+)-UVARICIN, CHEBI:9916, SCHEMBL5881208, DTXSID401002455, DTXSID501043967, Q2481797, (1S)-1-[(2R,2'R,5R,5'R)-5'-{(1R)-1-Hydroxy-13-[(5S)-5-methyl-2-oxo-2,5-dihydrofuran-3-yl]tridecyl}[2,2'-bioxolan]-5-yl]undecyl acetate, (1S)a1a[(2R,2'R,5R,5'R)a5'a[(1R)a1aHydroxya13a[(5S)a5amethyla2aoxoa2,5adihydrofurana3ayl]tridecyl]a[2,2'abioxolan]a5ayl]undecyl acetate, 145165-09-9, 2(5H)-FURANONE, 3-((13R)-13-((2R,2R,5R,5R)-5-((1S)-1-(ACETYLOXY)UNDECYL)OCTAHYDRO(2,2-BIFURAN)-5-YL)-13-HYDROXYTRIDECYL)-5-METHYL-, (5S)-, 2(5H)-FURANONE, 3-(13-(5-(1-(ACETYLOXY)UNDECYL)OCTAHYDRO(2,2-BIFURAN)-5-YL)-13-HYDROXYTRIDECYL)-5-METHYL-, (2R-(2.ALPHA.(2R*,5R*(S*)),5.BETA.(R*(S*))))-
Theoretical properties:
molecular_formula: C39H68O7
molecular_weight: 649.0 g/mol
exact_mass: 648.49650450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 27
heavy_atom_count: 46
topological_polar_surface_area: 91.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Uvaricin is a polyketide.
chembl: UVARICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Uvaricin is a bis(tetrahydrofuranoid) fatty acid lactone that was first isolated in 1982 from the roots of the Annonaceae Uvaria acuminata. Uvaricin was the first known example in a class of compounds known as acetogenins. Acetogenins, which are found in plants of the family Annonaceae, seem to kill cells by inhibiting NADH dehydrogenase in the mitochondrion. A method to synthesize uvaricin was first published in 1998, and an improved stereoselective synthesis published in 2001.
Compound: Rodiasine
SMILES: O1c2c(OC)c(OC)cc3c2[C@@H](N(C)CC3)Cc4cc(c(OC)cc4)-c5c(O)ccc(C[C@@H]6c7cc1c(OC)cc7CCN6C)c5
InChIKey: HIQZXOFBXJICTD-IHLOFXLRSA-N
Synonyms: Rodiasine, 6391-64-6, CHEBI:8886, DTXSID20331803, (1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo[22.6.2.13,7.18,12.114,18.027,31.022,33]pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol, (1R,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-23-oxa-15,30-diazaheptacyclo(22.6.2.13,7.18,12.114,18.027,31.022,33)pentatriaconta-3(35),4,6,8,10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol, RefChem:179763, DTXCID30282897, C09624, CHEMBL1170881, Q7356764
Theoretical properties:
molecular_formula: C38H42N2O6
molecular_weight: 622.7 g/mol
exact_mass: 622.30428706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rodiasine is a bisbenzylisoquinoline alkaloid and an isoquinoline alkaloid fundamental parent.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rodiasine is a cyclic bisbenzylisoquinoline alkaloid that was first isolated from the South American greenheart tree Chlorocardium rodiei. The synthesis of O-demethylrodiasine (antioquine) and its derivatives, and the possible application of these compounds as anti-cancer, calcium channel blockers, and anti-parasitic drugs has been described.
Compound: Amikhelline
SMILES: O=c1c2c(oc(c1)C)c(OCCN(CC)CC)c3occc3c2O
InChIKey: QZBPFSZZMYTRIA-UHFFFAOYSA-N
Synonyms: Amikhelline, Amikhelline [INN], 4439-67-2, Amikhellin, BD9T227F6M, Amikellina, Amikhellinum, 9(2-(Diethylamino)ethoxy)-4-hydroxy-7-methyl-5H-furo(3,2-g)(1)benzopyran-5-one, Amikellina [INN-Spanish], Amikhellinum [INN-Latin], UNII-BD9T227F6M, Amikelina, orb1740235, CHEMBL2104025, SCHEMBL29378234, DTXSID20196151, 9-[2-(Diethylamino)ethoxy]-4-hydroxy-7-methyl-5H-furo[3,2-g][1]benzopyran-5-one, NS00124876, Q4746265
Theoretical properties:
molecular_formula: C18H21NO5
molecular_weight: 331.4 g/mol
exact_mass: 331.14197277 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 72.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: AMIKHELLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Amikhelline is an antimitotic drug. It acts as a DNA intercalator and inhibits DNA polymerase.
Compound: 157013-32-6
SMILES: n1c(nc2n(C)c(cc2c1N3CCCC3)C)N4CCCC4
InChIKey: UADIKEUOAMACNA-UHFFFAOYSA-N
Synonyms: 157013-32-6, 6,7-dimethyl-2,4-di(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine, U-89843A, 6,7-Dimethyl-2,4-di-1-pyrrolidinyl-7H-pyrrolo(2,3-d)pyrimidine, 7H-Pyrrolo[2,3-d]pyrimidine, 6,7-dimethyl-2,4-di-1-pyrrolidinyl-, 6,7-dimethyl-2,4-dipyrrolidin-1-ylpyrrolo[2,3-d]pyrimidine, PNU-89843, 7Z7PKS2MXZ, 6,7-dimethyl-2,4-dipyrrolidin-1-ylpyrrolo[3,2-e]pyrimidine, 6,7-DIMETHYL-2,4-DI-1-PYRROLIDINYL-7H-PYRROLO[2,3-D]PYRIMIDINE, 1-[6,7-dimethyl-2-(pyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine, CCRIS 7716, MFCD00871265, UNII-7Z7PKS2MXZ, CHEMBL134859, orb1703959, SCHEMBL9270597, DTXSID80166193, u-89843e, AKOS028111324, NCGC00378707-01, AS-71740, DA-58846, HY-129431, CS-0105473, Y10757, Q7862887, BRD-K84507776-003-01-4, 6,7-dimethyl-2,4-dipyrrolidin-1-yl-pyrrolo[2,3-d]pyrimidine
Theoretical properties:
molecular_formula: C16H23N5
molecular_weight: 285.39 g/mol
exact_mass: 285.19534575 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 37.2 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: U-89843A (PNU-89843) is a sedative drug which acts as an agonist at GABAA receptors, specifically acting as a positive allosteric modulator selective for the α1, α3 and α6 subtypes. It has sedative effects in animals but without causing ataxia, and also acts as an antioxidant and may have neuroprotective effects. It was developed by a team at Upjohn in the 1990s.
Compound: Antibiotic MA 144A1
SMILES: O=C1c2c(O)c3c(C(C(=O)OC)C(O)(CC)CC3OC4OC(C(OC5OC(C(OC6OC(C(=O)CC6)C)C(C5)O)C)C(C4)N(C)C)C)cc2C(=O)c7c1c(O)ccc7
InChIKey: USZYSDMBJDPRIF-UHFFFAOYSA-N
Synonyms: Antibiotic MA 144A1, 1-Naphthacenecarboxylic acid,2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-a-L-lyxo-hexopyranosyl]-3-(dimethylamino)-a-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1a,2b,4b)]-, ACLACINOMYCIN A1, aclacinomycin A zwitterion, C42H53NO15, MFCD00866250, acene-1-carboxylate, Neuro_000108, SCHEMBL4533, ACLARUBICIN FREE BASE, SCHEMBL31277372, BCBcMAP01_000191, DTXSID30860715, USZYSDMBJDPRIF-UHFFFAOYSA-N, STK177207, AKOS005410748, SMP1_000003, 1-Naphthacenecarboxylic acid, 2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R-trans)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-, methyl ester, [1R-(1.alpha.,2.beta.,4.beta.)]-, methyl 4-[4-(dimethylamino)-5-[4-hydroxy-6-methyl-5-(6-methyl-5-oxo-tetrahydropyran-2-yl)oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate, SR-01000945148, SR-01000945148-1, BRD-A80805100-001-01-9, BRD-A80805100-001-02-7, Methyl (1R,2R,4S)-2-ethyl-1,2,3,4,6,11-hexahydro-2,5,7-trihydroxy-6,11-dioxo-4-[[2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-[(2R,6S)-tetrahydro-6-methyl-5-oxo-2H-pyran-2-yl]-.alpha.-L-lyxo-hexopyranosyl]-3-(dimethylamino)-.alpha.-L-lyxo-hexopyranosyl]oxy]-1-naphthacenecarboxylate, Methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-([2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl]oxy)-1,2,3,4,6,11-hexahydro-1-N #, Methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxooxan-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate, methyl 2-ethyl-2,5,7-trihydroxy-6,11-dioxo-4-({2,3,6-trideoxy-4-O-[2,6-dideoxy-4-O-(6-methyl-5-oxotetrahydro-2H-pyran-2-yl)hexopyranosyl]-3-(dimethylamino)hexopyranosyl}oxy)-1,2,3,4,6,11-hexahydrotetr
Theoretical properties:
molecular_formula: C42H53NO15
molecular_weight: 811.9 g/mol
exact_mass: 811.34151998 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 10
heavy_atom_count: 58
topological_polar_surface_area: 217 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group.
Compound: ZORUBICIN
SMILES: O=C1c2c(O)c3c(C[C@@](O)(C(=NNC(=O)c4ccccc4)C)C[C@@H]3O[C@@H]5O[C@H]([C@@H](O)[C@H](C5)N)C)c(c2C(=O)c6c1c(OC)ccc6)O
InChIKey: FBTUMDXHSRTGRV-BJISBDEGSA-N
Synonyms: ZORUBICIN, zorubicine, Zorubicina, Zorubicinum, 54083-22-6, V25F9362OP, Daunomycin benzoylhydrazone, Benzoylhydrazone daunorubicin, Rubidazon, DTXSID4043852, Benzoic acid hydrazide, 3-hydrazone with daunorubicin, RP 22,050, RP-22050, N-(1-((2S,4S)-4-((2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl)ethylideneamino)benzamide, N-[1-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]ethylideneamino]benzamide, RefChem:196255, DTXCID00820563, L01DB05, benzoic acid hydrazide 3-hydrazone with daunorubicin, (2S-cis)-Benzoic Acid(1-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)ethylidene)hydrazide, Benzoic acid, (1-(4-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy)-1-,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)ethylidene)hydrazide, (2S-cis), Zorubicin [INN], ZORUBICIN [MI], Zorubicine [INN-French], Zorubicinum [INN-Latin], Zorubicina [INN-Spanish], SCHEMBL8232, ZORUBICIN [WHO-DD], UNII-V25F9362OP, CCRIS 2260, orb1740350, Benzoic acid (1-(4-((3-amino-2,3,6-trideoxy-.alpha.-L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)ethylidene)hydrazide, (2S-cis)-, DB11618, BRN 1417621, Benzoic acid, (1-(4-((3-amino-2,3,6-trideoxy-alpha,L-lyxo-hexopyranosyl)oxy)-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenyl)ethylidene)hydrazide, (2S-cis)-, N'-(1-{(2S,4S)-4-[(3-Amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl)oxy]-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl}ethylidene)benzohydrazide
Theoretical properties:
molecular_formula: C34H35N3O10
molecular_weight: 645.7 g/mol
exact_mass: 645.23224432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 6
heavy_atom_count: 47
topological_polar_surface_area: 210 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Zorubicin (INN) is a benzoylhydrazone derivative of the anthracycline antineoplastic antibiotic daunorubicin. Zorubicin intercalates into DNA; it as well interacts with topoisomerase II and inhibits DNA polymerases and therefore is used to treat cancer.
Compound: (9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
SMILES: O=C1c2c(O)c3c(C[C@@](O)(C(=O)CO)CC3O[C@@H]4O[C@H]([C@@H](O[C@H]5OCCCC5)[C@H](C4)N)C)c(c2C(=O)c6c1c(OC)ccc6)O
InChIKey: KMSKQZKKOZQFFG-YHKVCKOMSA-N
Synonyms: (9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione, SCHEMBL8324, AKOS015966350, NS00011896, Q3905585
Theoretical properties:
molecular_formula: C32H37NO12
molecular_weight: 627.6 g/mol
exact_mass: 627.23157562 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 7
heavy_atom_count: 45
topological_polar_surface_area: 204 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An anthracycline that is doxorubicin in which the hydroxy group at position 4' is replaced by a (2<i>R</i>)-tetrahydro-2<em>H</em>-pyran-2-yloxy group.
wikipedia: Pirarubicin (INN) is an anthracycline drug.
An analogue of the anthracycline antineoplastic antibiotic doxorubicin. Pirarubicin intercalates into DNA and interacts with topoisomerase II, thereby inhibiting DNA replication and repair and RNA and protein synthesis. This agent is less cardiotoxic than doxorubicin and exhibits activity against some doxorubicin-resistant cell lines.
Compound: Nitramide
SMILES: O=[N+]([O-])N
InChIKey: SFDJOSRHYKHMOK-UHFFFAOYSA-N
Synonyms: Nitramide, nitric amide, NITROAMINE, 7782-94-7, N-NITROAMINE, UNII-B8N6F7BJTL, B8N6F7BJTL, amidodioxidonitrogen, NITRAMIDE [MI], NO2NH2, NITRAMINE (H2NNO2), N(NH2)O2, CHEBI:29273, DTXSID20999028, dihydrido-1kappa(2)H-dioxido-2kappa(2)O-dinitrogen, RefChem:166044, DTXCID101426006, 96332-13-7, Nitrylamide, SCHEMBL57162, H2N-NO2, SCHEMBL459148, SCHEMBL515456, SCHEMBL528275, SCHEMBL587945, Q3082228
Theoretical properties:
molecular_formula: H2N2O2
molecular_weight: 62.028 g/mol
exact_mass: 62.011627311 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 71.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitramide is a nitramine.
wikipedia: Nitramide or nitroamine is a chemical compound with the molecular formula H2N−NO2. It is an isomer of hyponitrous acid. Nitramide can be viewed as a nitrogen analog of nitric acid (HO−NO2), in which the hydroxyl group −OH is replaced with the amino group −NH2.
Substituted derivatives R1R2N−NO2 are termed nitramides or nitroamines as well and see wide use as explosives: examples include RDX and HMX.
Compound: Efaroxan
SMILES: O1c2c(cccc2)CC1(C3=NCCN3)CC
InChIKey: RATZLMXRALDSJW-UHFFFAOYSA-N
Synonyms: Efaroxan, 89197-32-0, Efaroxano, Efaroxanum, DTXSID8045149, G00490L21H, NSC-759562, DTXCID6025149, 2-((2-ethyl-2,3-dihydrobenzofuran-2-yl))-2-imidazoline, RefChem:136323, 2-(2-ethyl-3H-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole, Efaroxan (hydrochloride), NCGC00015410-04, RX 821037, 2-(2-ethyl-2,3-dihydro-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole, Efaroxanum [INN-Latin], 2-(2-Ethyl-2,3-dihydrobenzofuran-2-yl)-4,5-dihydro-1H-imidazole, Efaroxano [INN-Spanish], CAS-89197-32-0, Efaroxan [INN:BAN], UNII-G00490L21H, Spectrum_001997, EFAROXAN [INN], Spectrum3_001863, Lopac0_000521, BSPBio_003306, KBioSS_002570, CHEMBL57895, SCHEMBL127096, SCHEMBL29368577, CHEBI:93806, KBio2_002561, KBio2_005129, KBio2_007697, KBio3_002808, RATZLMXRALDSJW-UHFFFAOYSA-N, (+-)-2-(2-Ethyl-2,3-dihydro-2-benzofuranyl)-2-imidazoline, HMS2089D15, Tox21 110139, Tox21_110139, 1H-Imidazole, 2-(2-ethyl-2,3-dihydro-2-benzofuranyl)-4,5-dihydro-, BDBM50179393, Tox21_110139_1, CCG-204611, NSC 759562, SDCCGSBI-0050504.P003, MRF-0000021, NCGC00015410-03, NCGC00015410-05, NCGC00015410-06, NCGC00015410-08, NCGC00015410-13, NCGC00024793-02, NCGC00024793-03, SBI-0050504.P002, NS00124896, AB00918533_03, L001351, Q5347187, BRD-A10739734-003-05-6, BRD-A10739734-003-09-8, BRD-A10739734-003-10-6, (+/-)-2-(2-ethyl-2,3-dihydro-2-benzofuranyl)-2-imidazoline, 2-(2-ETHYL-2,3-DIHYDRO-2-BENZOFURANYL)-4,5-DIHYDRO-1H-IMIDAZOLE
Theoretical properties:
molecular_formula: C13H16N2O
molecular_weight: 216.28 g/mol
exact_mass: 216.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 33.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-(2-ethyl-3H-benzofuran-2-yl)-4,5-dihydro-1H-imidazole is a member of 1-benzofurans.
chembl: EFAROXAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Efaroxan is an α2-adrenergic receptor antagonist and antagonist of the imidazoline receptor.
Compound: RefChem:1092985
SMILES: O=C(O[C@@H]1C[C@@H]2N(C)[C@H](C1)C[C@@H]2O)[C@@H](c3ccccc3)CO
InChIKey: WTQYWNWRJNXDEG-LEOABGAYSA-N
Synonyms: RefChem:1092985, Npc265160, SCHEMBL620576, Q4765340
Theoretical properties:
molecular_formula: C17H23NO4
molecular_weight: 305.4 g/mol
exact_mass: 305.16270821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: indanidine
SMILES: n1n(cc2c1cccc2NC3=NCCN3)C
InChIKey: PNHJTLDBYZVCGW-UHFFFAOYSA-N
Synonyms: indanidine, 85392-79-6, Indanidinum, N-(4,5-dihydro-1H-imidazol-2-yl)-2-methylindazol-4-amine, indanidina, MP564IFE34, DTXSID60234602, 4-(2-Imidazoline-amino)-2-methylindazol-chlorhydrate, 2H-Indazol-4-amine, N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-, hydrochloride, RefChem:148099, DTXCID50157093, Indanidine [INN], 4-(2-Imidazolin-2-ylamino)-2-methyl-2H-indazole, N-(4,5-dihydro-1H-imidazol-2-yl)-2-methyl-indazol-4-amine, UNII-MP564IFE34, Sgd 101/75, N-(4,5-Dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine, INDANIDINE [WHO-DD], GTPL512, SCHEMBL901850, 4-(2-Imidazolin-2-ylamino)-2-methyl-2H-imidazole, CHEMBL358373, orb1709414, PNHJTLDBYZVCGW-UHFFFAOYSA-N, KDA39279, BDBM50225289, AKOS040733445, CS-6658, DA-02246, HY-101717, L023961, Q6015692, 2H-Imidazole, 4-(2-imidazolin-2-ylamino)-2-methyl-, N-(4,5-Dihydro-1H-imidazol-2-yl)-2-methyl-2H-indazol-4-amine #
Theoretical properties:
molecular_formula: C11H13N5
molecular_weight: 215.25 g/mol
exact_mass: 215.11709544 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 54.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INDANIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Indanidine is an alpha-adrenergic agonist.
SMILES: N(\c1c2c(ccc1)cccc2)=C(/N(c3cc(ccc3)CC)C)\N
InChIKey: BFNCJMURTMZBTE-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: APTIGANEL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Guanazodine
SMILES: N=C(NCC1NCCCCCC1)N
InChIKey: ZCVAIGPGEINFCX-UHFFFAOYSA-N
Synonyms: Guanazodine, 32059-15-7, ((Octahydro-2-azocinyl)methyl)guanidine, guanazodina, 7N05KQ38YI, DTXSID30953934, 2-guanidinomethylheptamethyleneimine, N-[(Azocan-2-yl)methyl]guanidine, N-((azocan-2-yl)methyl)guanidine, guanazodinum, RefChem:144634, C02CC06, perhydroazocin-2-ylmethylguanidine, DTXCID201381970, guanidinomethyl-1-monoazacyclooctane, 2-(azocan-2-ylmethyl)guanidine, Guanazodine [INN], Guanazodine (INN), 1-Azacyclooct-2-ylmethyl guanidine, BRN 0473717, UNII-7N05KQ38YI, Guanidine, [(octahydro-2-azocinyl)methyl]-; alpha-Guanidinomethylheptamethylenimine, GUANAZODINE [MI], GUANIDINE, 1-AZACYCLOOCT-2-YLMETHYL-, GUANAZODINE [WHO-DD], 5-22-08-00154 (Beilstein Handbook Reference), SCHEMBL310388, CHEMBL2008565, SCHEMBL11730768, CHEBI:134828, AKOS006273696, DB13604, 1-AZACYCLOOCT-2-YLMETHYLGUANIDINE, NCI60_002569, Guanidine, ((octahydro-2-azocinyl)methyl)-, .ALPHA.-GUANIDINOMETHYLHEPTAMETHYLENIMINE, D07169, Q5613575, Guanidine, [(octahydro-2-azocinyl)methyl]-; -Guanidinomethylheptamethylenimine
Theoretical properties:
molecular_formula: C9H20N4
molecular_weight: 184.28 g/mol
exact_mass: 184.16879665 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 76.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Guanazodine is a member of guanidines.
chembl: GUANAZODINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Guanazodine is an anti-hypertensive sympatholytic drug.