JAZL/ChemGist-CHON huggingface dataset:
Compound: dodecahedrane
SMILES: C12C3C4C5C6C7C8C5C3C9C1C%10C(C98)C7C%11C%10C2C4C%116
InChIKey: OOHPORRAEMMMCX-UHFFFAOYSA-N
Synonyms: dodecahedrane, 4493-23-6, FBO87C776P, (C20-Ih)[5]fullerane, (5)FULLERANE-C20-IH, CHEBI:33013, DTXSID90196340, (C20-Ih)(5)fullerane, 5,2,1,6,3,4-(2,3)Butanediyl(1,4)diylidenedipentaleno(2,1,6-cde:2',1',6'-gha)pentalene, hexadecahydro-, 5,2,1,6,3,4-[2,3]Butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene, hexadecahydro-, RefChem:135392, DTXCID00118831, Pentagonal dodecahedrane, undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane, hexadecahydro-5,2,1,6,3,4-[2,3]butanediyl[1,4]diylidenedipentaleno[2,1,6-cde:2',1',6'-gha]pentalene, undecacyclo[9.9.0.0(2,9).0(3,7).0(4,20).0(5,18).0(6,16).0(8,15).0(10,14).0(12,19).0(13,17)]icosane, UNII-FBO87C776P, DODECAHEDRANE [MI], SCHEMBL1333334, OOHPORRAEMMMCX-UHFFFAOYSA-N, Q418284, UNDECACYCLO(9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012.19.013,17)EICOSANE, Undecacyclo[9.9.0.0~2,9~.0~3,7~.0~4,20~.0~5,18~.0~6,16~.0~8,15~.0~10,14~.0~12,19~.0~13,17~]icosane
Theoretical properties:
molecular_formula: C20H20
molecular_weight: 260.4 g/mol
exact_mass: 260.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dodecahedrane is a polyhedrane.
wikipedia: Dodecahedrane is a chemical compound, a hydrocarbon with formula C20H20, whose carbon atoms are arranged as the vertices (corners) of a regular dodecahedron.  Each carbon is bound to three neighbouring carbon atoms and to a hydrogen atom. This compound is one of the three possible Platonic hydrocarbons, the other two being cubane and tetrahedrane.
Dodecahedrane does not occur in nature and has no significant uses. It was synthesized by Leo Paquette in 1982, primarily for the "aesthetically pleasing symmetry of the dodecahedral framework".
For many years, dodecahedrane was the simplest real carbon-based molecule with full icosahedral symmetry. Buckminsterfullerene (C60), discovered in 1985, also has the same symmetry, but has three times as many carbons and 50% more atoms overall. The synthesis of the C20 fullerene C20 in 2000, from brominated dodecahedrane, may have demoted C20H20 to second place.
Compound: L-xylulose
SMILES: O=C([C@H](O)[C@@H](O)CO)CO
InChIKey: ZAQJHHRNXZUBTE-WVZVXSGGSA-N
Synonyms: L-xylulose, L-threo-Pentulose, 527-50-4, L-threo-2-Pentulose, (3R,4S)-1,3,4,5-tetrahydroxypentan-2-one, L-threo-pent-2-ulose, DL1M07LQ7A, CHEBI:17399, DTXSID201315618, RefChem:151986, GlyTouCan:G69371PB, DTXCID401745518, G69371PB, L-Xylulose (1.0 M in water), Xylulose, L-, UNII-DL1M07LQ7A, L-threo-2-Pentulose; L-threo-Pentulose (7CI,8CI); L-Xylulose, L-Xul, SCHEMBL37388, orb1737685, XYLULOSE L-ISOMER [MI], ZAQJHHRNXZUBTE-WVZVXSGGSA-N, L-Xylulose, 1.0 M aqueous solution, MX07932, HY-113317, CS-0059582, G77004, Q423204
Theoretical properties:
molecular_formula: C5H10O5
molecular_weight: 150.13 g/mol
exact_mass: 150.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-xylulose is a xylulose. It has a role as a mouse metabolite, an Escherichia coli metabolite and a human metabolite. It is an enantiomer of a D-xylulose.
wikipedia: Xylulose is a ketopentose, a monosaccharide containing five carbon atoms, and including a ketone functional group. It has the chemical formula C5H10O5. In nature, it occurs in both the L- and D-enantiomers. 1-Deoxyxylulose is a precursor to terpenes via the DOXP pathway.
Compound: D-ribulose
SMILES: O=C([C@H](O)[C@H](O)CO)CO
InChIKey: ZAQJHHRNXZUBTE-NQXXGFSBSA-N
Synonyms: D-ribulose, 488-84-6, (3R,4R)-1,3,4,5-tetrahydroxypentan-2-one, D-erythropentulose, Ribulose, D-, Z7U4KG0138, CHEBI:17173, RefChem:937748, GlyTouCan:G13347EW, G13347EW, 207-687-8, D-Arabinoketose, D-Arabinulose, D-Riboketose, D-ribosone, D-Erythro-2-pentulose, D-erythro-Pent-2-ulose, D-Ribulose (~1M aqueous solution), ribosone, erythropentulose, UNII-Z7U4KG0138, 1,3,4,5-tetrahydroxypentan-2-one, D-ERYTHRO-2-KETOPENTOSE, erythro-pentulose, 2-Ribulose, RBL, D-Rul, EINECS 207-687-8, DL-erythro-Pentulose, D-RIBULOSE [MI], UNII-DJM6K5T6YA, SCHEMBL44299, D-Ribulose (~1M solution), DL-ERYTHRO-2-PENTULOSE, CHEMBL195989, orb1692409, SCHEMBL31338625, AKOS027430464, MR03858, DB-230306, HY-121305, NS00042853, C05052, D-Ribulose, 0.5-1.0 mol/L aqueous solution, G90919, Q40075, 3912CBFB-62B6-40A7-ABE6-D010F07A767D
Theoretical properties:
molecular_formula: C5H10O5
molecular_weight: 150.13 g/mol
exact_mass: 150.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: D-ribulose is the D-stereoisomer of ribulose. It has a role as an Escherichia coli metabolite and a human metabolite.
chebi: The <small>D</small>-stereoisomer of ribulose.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ribulose-1,5-bisphosphate carboxylase/oxygenase, commonly known by the abbreviations RuBisCo, rubisco, RuBPCase, or RuBPco, is an enzyme (EC 4.1.1.39) involved in the light-independent (or "dark") part of photosynthesis, including the carbon fixation by which atmospheric carbon dioxide is converted by plants and other photosynthetic organisms to energy-rich molecules such as glucose. It emerged approximately four billion years ago in primordial metabolism prior to the presence of oxygen on Earth.  It is probably the most abundant enzyme on Earth. In chemical terms, it catalyzes the carboxylation of ribulose-1,5-bisphosphate (also known as RuBP).
Compound: L-ribulose
SMILES: O=C([C@@H](O)[C@@H](O)CO)CO
InChIKey: ZAQJHHRNXZUBTE-UCORVYFPSA-N
Synonyms: L-ribulose, L-erythro-2-Pentulose, 2042-27-5, L-Erythro-pentulose, Ribulose, L-, L-Arabinoketose, L-Arabinulose, L-Riboketose, (3S,4S)-1,3,4,5-tetrahydroxypentan-2-one, L-erythro-pent-2-ulose, 202306UV02, CHEBI:16880, DTXSID901315019, GlyTouCan:G10912JX, RefChem:1048342, DTXCID501744937, G10912JX, L-erythro-2-Pentulose (9CI), UNII-202306UV02, L-Rul, orb1695470, SCHEMBL3649734, L-erythro-Pentulose (7CI,8CI), ZAQJHHRNXZUBTE-UCORVYFPSA-N, L-Ribulose, >=90% (HPLC), AKOS015915876, DB03947, HY-121305A, MR03777, DA-65079, NS00068436, G79769, Q27094808
Theoretical properties:
molecular_formula: C5H10O5
molecular_weight: 150.13 g/mol
exact_mass: 150.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 98 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: L-ribulose is a ribulose. It has a role as an Escherichia coli metabolite.
wikipedia: Ribulose is a ketopentose — a monosaccharide containing five carbon atoms, and including a ketone functional group.  It has chemical formula C5H10O5. Two enantiomers are possible, d-ribulose (d-erythro-pentulose) and l-ribulose (l-erythro-pentulose). d-Ribulose is the diastereomer of d-xylulose.
Ribulose sugars are composed in the pentose phosphate pathway from arabinose.  They are important in the formation of many bioactive substances.  For example, d-ribulose is an intermediate in the fungal pathway for d-arabitol production.  Also, as the 1,5-bisphosphate, d-ribulose combines with carbon dioxide at the start of the photosynthesis process in green plants (carbon dioxide trap).
Ribulose has the same stereochemistry at carbons 3 and 4 as the five-carbon aldoses ribose and arabinose.
Compound: (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
SMILES: O=C([C@@H](O)[C@@H](O)[C@H](O)CO)CO
InChIKey: BJHIKXHVCXFQLS-PQLUHFTBSA-N
Synonyms: (3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, RefChem:934847, GlyTouCan:G98468VS, G98468VS, 17598-81-1, lyxo-2-Hexulose, keto-D-tagatose, DL-Tagatose, Tagatose [NF], MFCD00134449, D-(-)-Tagatose, Tagatose (NF), REl-(3S,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one, Tagatose, D- (8CI), EINECS 201-772-3, UNII-T7A20Y888Y, D-Tagatose (Standard), D-TAGATOSE [MI], D-TAGATOSE [FCC], TAGATOSE [MART.], TAGATOSE [USP-RS], SCHEMBL4035, TAGATOSE, D- [II], orb1302618, orb1695118, CHEMBL1236183, CHEBI:47693, DTXSID201349225, D-(-)-Tagatose, >=98.5%, GEO-02222, HY-42680R, s5387, D-(-)-Tagatose, analytical standard, AKOS015856492, AKOS015902493, CCG-266424, DB04936, MT00204, NCGC00248704-01, AS-44378, HY-42680, SY036138, CS-0028435, NS00069024, T1501, A11737, D09007, F050971, Q414089, W-200517, BRD-K18320600-001-01-9, Tagatose, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C6H12O6
molecular_weight: 180.16 g/mol
exact_mass: 180.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Keto-D-tagatose is the straight-chain keto form of D-tagatose. It is an enantiomer of a keto-L-tagatose.
chebi: The straight-chain <em>keto</em> form of <small>D</small>-tagatose.
chembl: TAGATOSE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 7-Methylindole
SMILES: [nH]1c2c(cccc2cc1)C
InChIKey: KGWPHCDTOLQQEP-UHFFFAOYSA-N
Synonyms: 7-Methylindole, 933-67-5, 7Z1E6HIT9S, NSC-618, DTXSID60239374, RefChem:546873, DTXCID80161865, 213-270-1, 7-Methyl-1H-indole, 1H-Indole, 7-methyl-, 7-Methylindol, Indole, 7-methyl-, MFCD00005684, NSC 618, CHEMBL326430, 7-methyl-indole, 7-Methyl-1H-indole; NSC 618, UNII-7Z1E6HIT9S, EINECS 213-270-1, 7-Methylindole, 97%, 7-Methyl-1H-indole #, BIDD:GT0219, SCHEMBL129649, SCHEMBL317549, SCHEMBL959953, 7-Methylindole technical grade, NSC618, orb3030233, SCHEMBL1435658, SCHEMBL3585380, SCHEMBL4465569, SCHEMBL10969893, SCHEMBL28878143, SCHEMBL29364263, Fr14161, AB2914, BDBM50232879, SBB055973, AKOS005202960, AB00504, CG-0508, CS-W007670, EBC-459063, FM00331, HY-W007670, FM180753, SY005774, DB-011507, M1702, NS00039551, ST51021119, EN300-74873, M-3944, F023374, Q4642877, F0001-2248, Z1171217428, InChI=1/C9H9N/c1-7-3-2-4-8-5-6-10-9(7)8/h2-6,10H,1H
Theoretical properties:
molecular_formula: C9H9N
molecular_weight: 131.17 g/mol
exact_mass: 131.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 15.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00603 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7-Methylindole is a mildly toxic off-white crystalline organic compound with chemical formula C9H9N.
Compound: 1-METHYLINDOLE
SMILES: n1(c2c(cccc2)cc1)C
InChIKey: BLRHMMGNCXNXJL-UHFFFAOYSA-N
Synonyms: 1-METHYLINDOLE, 1-Methyl-1H-indole, 603-76-9, N-Methylindole, 1H-Indole, 1-methyl-, Indole, 1-methyl-, 8H698ROJ5F, DTXSID3060534, NSC-212534, RefChem:76397, DTXCID5042792, 210-057-5, methylindole, N-methyl indole, MFCD00005800, NSC 212534, CHEMBL19912, 1-Methylindole (N-), UNII-8H698ROJ5F, N-methylindol, 1-methyl indole, 1-methyl-indole, N- methyl indole, EINECS 210-057-5, Ramosetron Impurity 19, 1-Methylindole, >=97%, SCHEMBL29812, SCHEMBL137023, SCHEMBL193935, SCHEMBL443607, SCHEMBL686703, SCHEMBL689746, orb3027212, SCHEMBL1419206, SCHEMBL1450364, SCHEMBL2378376, SCHEMBL29384135, HY-Y1162, BBL100303, BDBM50098763, NSC212534, STL553897, AKOS005198531, CS-W008981, EBC-152122, FM11783, PB48626, AC-19059, AS-11848, DB-011620, M0561, NS00034347, ST51023429, EN300-21605, F11257, F208790, doi:10.14272/BLRHMMGNCXNXJL-UHFFFAOYSA-N.1, Q4545796, 1-Methyl-1H-indole; N-Methylindole; NSC 212534;, F0001-1582, Z104504048, InChI=1/C9H9N/c1-10-7-6-8-4-2-3-5-9(8)10/h2-7H,1H
Theoretical properties:
molecular_formula: C9H9N
molecular_weight: 131.17 g/mol
exact_mass: 131.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 4.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.05 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Methylindole is an irritating, potentially toxic organic compound which occurs as a deep yellow viscous liquid with a very strong unpleasant odor.
It has the chemical formula C9H9N.
SMILES: O=C(O)Cc1cc2/C(/c3c(cccc3)COc2cc1)=C/CCN(C)C
InChIKey: JBIMVDZLSHOPLA-QGMBQPNBSA-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: 5-METHYLINDOLE
SMILES: [nH]1c2c(cc(C)cc2)cc1
InChIKey: YPKBCLZFIYBSHK-UHFFFAOYSA-N
Synonyms: 5-METHYLINDOLE, 614-96-0, DTXSID6060638, KT52363RI5, NSC-522562, RefChem:537284, DTXCID2043030, 210-400-9, 5-Methyl-1H-indole, 1H-Indole, 5-methyl-, Indole, 5-methyl-, 5-Methylindol, 5-methyl indole, MFCD00005680, NSC 522562, 916979-65-2, UNII-KT52363RI5, 5-Methyl-indole; 5-Methyl-1H-indole; 5-Methylindol; NSC 522562;, 5-methyl-indole, 5- methyl indole, EINECS 210-400-9, Indole, 2, 4b3d, 5-Methylindole, 99%, 5-Methyl-1H-indole #, SCHEMBL30882, BIDD:GT0670, SCHEMBL208359, SCHEMBL208360, SCHEMBL295907, CHEMBL112462, orb2940062, SCHEMBL1091782, SCHEMBL1436983, SCHEMBL1436985, SCHEMBL1437968, SCHEMBL30138435, BDBM93042, ALBB-033002, BBL011007, NSC522562, SBB055972, STK802137, AKOS004119728, CG-0510, CS-W001972, EBC-454734, FM32194, HY-W001972, PB24528, AC-16659, BP-11265, SY013930, DB-031752, M0348, NS00034705, EN300-62051, M-3914, F040072, Q4639639, F8889-8320, Z979311300, InChI=1/C9H9N/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6,10H,1H, 5MI
Theoretical properties:
molecular_formula: C9H9N
molecular_weight: 131.17 g/mol
exact_mass: 131.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 15.8 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: 5-Methylindole is an irritating organic compound with chemical formula 
C9H9N.  5-Methylindole is used as an intermediate in the synthesis of compounds with a variety of pharmacological properties, such as staurosporine-like bisindole inhibitors of protein kinases.
Compound: SCHEMBL865714
SMILES: O=c1occ([C@@H]2[C@@]3([C@@](O)(C4C([C@@]5([C@@H](C[C@@H](O)CC5)CC4)C)CC3)C[C@@H]2OC(=O)C)C)cc1
InChIKey: VOZHMAYHYHEWBW-JNUCAMJOSA-N
Synonyms: SCHEMBL865714
Theoretical properties:
molecular_formula: C26H36O6
molecular_weight: 444.6 g/mol
exact_mass: 444.25118886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: MBMBGCFOFBJSGT-KUBAVDMBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A docosahexaenoic acid having six <i>cis</i>-double bonds at positions 4, 7, 10, 13, 16 and 19.
chembl: DOCONEXENT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O1c2c(/C(=C\CCN(C)C)/c3c(C1)cccc3)cccc2
InChIKey: ODQWQRRAPPTVAG-BOPFTXTBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CIDOXEPIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: N-Nitroso-L-proline
SMILES: O=NN1[C@H](C(=O)O)CCC1
InChIKey: WLKPHJWEIIAIFW-BYPYZUCNSA-N
Synonyms: N-Nitroso-L-proline, n-Nitrosoproline, 7519-36-0, 1-NITROSO-L-PROLINE, Nitrosoproline, L-Proline, 1-nitroso-, NPRO, Proline, 1-nitroso-, L-, F8MI03SGY0, DTXSID3021061, NSC-109545, RefChem:164028, DTXCID301061, 1-nitrosopyrrolidine-2-carboxylic acid, (2S)-1-nitrosopyrrolidine-2-carboxylic acid, L-Proline, nitroso-, N-nitroso-proline, (S)-1-nitrosopyrrolidine-2-carboxylic acid, Proline, N-nitroso-, L-, NO-Pro, NSC 109545, Nitroso-L-Proline, UNII-F8MI03SGY0, L-nitrosoproline, BRN 0473006, (2S)-1-nitrosoproline, 1-Nitrosoproline, (L)- #, SCHEMBL5114651, N-NITROSOPROLINE [IARC], CHEMBL4566042, CHEBI:82515, EBC-54224, MFCD01698777, AKOS006276211, FN26370, N-Nitroso-L-proline(Mixture of Isomers), SY343119, C19485, H59340, EN300-7635552, Q7120397, Z1198157871
Theoretical properties:
molecular_formula: C5H8N2O3
molecular_weight: 144.13 g/mol
exact_mass: 144.05349212 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 10
topological_polar_surface_area: 70 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-Nitrosoproline is a L-proline derivative.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitrosoproline is a nitroso derivative of the amino acid proline.
Compound: Ethylmorphine
SMILES: O1c2c(OCC)ccc3c2[C@@]45[C@@H]1[C@@H](O)C=C[C@H]4[C@H](N(C)CC5)C3
InChIKey: OGDVEMNWJVYAJL-LEPYJNQMSA-N
Synonyms: Ethylmorphine, Codethyline, DIONINE, 3-Ethoxymorphine, 76-58-4, DTXSID1046760, RWO67D87EU, R05DA01, IDS-NE-005(SECT.2), Ethomorphine, DTXCID9026760, (4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol, (1S,5R,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo(9.6.1.0^(1,13).0^(5,17).0^(7,18))octadeca-7(18),8,10,15-tetraen-14-ol, (1S,5R,13R,14S,17R)-10-ethoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-ol, (4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinolin-7-ol, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-ethoxy-17-methyl-, (5alpha,6alpha)-, RefChem:139188, (5ALPHA,6ALPHA)-7,8-DIDEHYDRO-4,5-EPOXY-3-ETHOXY-17-METHYLMORPHINAN-6-OL, (4R,4aR,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-7-ol, 200-970-7, 3-O-Ethylmorphine, Ethylmorphine [BAN], Morphine, ethyl-, CHEBI:4902, Dionin, Ethylmorphine (BAN), NCGC00168251-01, Ethyl morphine, Ethylmorphine (1.0 mg/mL in Methanol), EINECS 200-970-7, UNII-RWO67D87EU, DEA No. 9190, ETHYLMORPHINE [MI], Epitope ID:549273, SCHEMBL24971, ETHYLMORPHINE [WHO-DD], CHEMBL1712170, SCHEMBL29392212, Tox21_112610, Ethylmorphine 1.0 mg/ml in Methanol, Morphinan-6-alpha-ol, 7,8-didehydro-4,5-alpha-epoxy-3-ethoxy-17-methyl-, DB01466, CAS-76-58-4, Morphinan-6-ol, 7,8-didehydro-4,5-epoxy-3-ethoxy-17-methyl-, (5-alpha,6-alpha)-, NS00008572, C07537, D07929, Q554881, 3-Ethoxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-6alpha-ol, Morphinan-6-ol,7,8-didehydro-4,5-epoxy-3-ethoxy-17-methyl-,(5a,6a)-, (5.ALPHA.,6.ALPHA.)-7,8-DIDEHYDRO-4,5-EPOXY-3-ETHOXY-17-METHYLMORPHINAN-6-OL
Theoretical properties:
molecular_formula: C19H23NO3
molecular_weight: 313.4 g/mol
exact_mass: 313.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 41.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 199-201 °C
Descriptions:
pubchem: Ethylmorphine is a morphinane alkaloid.
chembl: ETHYLMORPHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ethylmorphine (also known as codethyline, dionine, and ethyl morphine) is an opioid analgesic and antitussive.
SMILES: Oc1c(/N=N/c2c(cc(/N=N/c3c(cccc3)C)cc2)C)c4c(cccc4)cc1
InChIKey: RCTGMCJBQGBLKT-PAMTUDGESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A bis(azo) compound that is 2-naphthol substituted at position 1 by a {2-methyl-4-[(2-methylphenyl)diazenyl]phenyl}diazenyl group. A fat-soluble dye predominantly used for demonstrating triglycerides in frozen sections, but which may also stain some protein bound lipids in paraffin sections.
chembl: SCARLET RED is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Pseudaconitine
SMILES: O=C(O[C@H]1[C@@]2(O)[C@@H](OC)C[C@]3([C@@H]1[C@H]([C@]45[C@@H](OC)C[C@@H](O)[C@@]6([C@H]4[C@H]([C@H]3C5N(C6)CC)OC)COC)C2)OC(=O)C)c7cc(OC)c(OC)cc7
InChIKey: YVPYMQHYESYLIR-CERQHTHQSA-N
Synonyms: Pseudaconitine, RefChem:930151, ((1S,2R,3R,4R,5S,6S,8R,9R,10R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecan-4-yl) 3,4-dimethoxybenzoate, 127-29-7, Pseudoaconitine, [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 3,4-dimethoxybenzoate, CHEMBL509646, (rac)-Pseudaconitine, CHEBI:8601, SCHEMBL30357141, C08704, Q2074372
Theoretical properties:
molecular_formula: C36H51NO12
molecular_weight: 689.8 g/mol
exact_mass: 689.34112606 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 13
heavy_atom_count: 49
topological_polar_surface_area: 152 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pseudoaconitine is a diterpenoid.
chembl: PSEUDACONITINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pseudaconitine, also known as nepaline (C36H51NO12), is an extremely toxic alkaloid found in high quantities in the roots of Aconitum ferox, also known as Indian Monkshood, which belongs to the family Ranunculaceae. The plant is found in East Asia, including the Himalayas.