JAZL/ChemGist-CHON huggingface dataset:
Compound: Atiprimod
SMILES: N1(CC2(CCC(CCC)(CCC)CC2)CC1)CCCN(CC)CC
InChIKey: SERHTTSLBVGRBY-UHFFFAOYSA-N
Synonyms: Atiprimod, azaspirane, 123018-47-3, SK&F-106615, SKF 106615, SKF-106615, MG7D3QD743, DTXSID10153834, N,N-Diethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamine, atiprimodum, N,N-Diethyl-8,8-dipropyl-2-azaspiro[4.5]decane-2-propanamine, (3-(8,8-dipropyl-2-azaspiro(4.5)decan-2-yl)propyl)diethylamine, (3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)propyl)diethylamine, RefChem:115426, Azaspirane SK&F106615, DTXCID1076325, N,N-diethyl-8,8-dipropyl-2-azaspiro(4.5)decane-2-propanamine dihydrochloride, SK&F106615, atiprimod hydrochloride, Atiprimod [INN], Atiprimod (free base), 3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine, antiprimod, 2-Azaspiro[4.5]decane-2-propanamine, N,N-diethyl-8,8-dipropyl-, UNII-MG7D3QD743, 2-Azaspiro(4.5)decane-2-propanamine, N,N-diethyl-8,8-dipropyl-, 3-(8,8-dipropyl-2-azaspiro[4.5]decan-2-yl)-N,N-diethylpropan-1-amine;dihydrochloride, ATIPRIMOD [MART.], SCHEMBL93890, CHEMBL103735, orb1738304, 3-(8,8-dipropyl-3-azaspiro[4.5]decan-3-yl)-N,N- diethylpropan-1-amine, DB05513, NCGC00379163-01, CS-0007168, NS00068603, Q4815831, BRD-K38527262-300-01-0, 2-(3-(DIETHYLAMINO)PROPYL)-8,8-DIPROPYL-2-AZASPIRO(4.5)DECANE, 2-AZASPIRO(4.5)DECANE-2-PROPANAMINE N,N-DIETHYL-8,8-DIPROPYL-
Theoretical properties:
molecular_formula: C22H44N2
molecular_weight: 336.6 g/mol
exact_mass: 336.350449412 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 10
heavy_atom_count: 24
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ATIPRIMOD is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Atiprimod (INN, codenamed SK&F106615) is a substance being studied in the treatment of certain multiple myelomas and other advanced cancers. It may block the growth of tumors and the growth of blood vessels from surrounding tissue to the tumor.  This drug is also being researched as a potential treatment for various autoimmune diseases.  
It was first developed by GlaxoSmithKline as a potential treatment for rheumatoid arthritis.
This compound has also been shown to kill mantle cell lymphoma cells in vitro.
Compound: 2-hydroxypropanedial
SMILES: O=CC(O)C=O
InChIKey: NVXLIZQNSVLKPO-UHFFFAOYSA-N
Synonyms: 2-hydroxypropanedial, 497-15-4, Reductone, Triose reductone, Tartronic aldehyde, 2-Hydroxymalonaldehyde, 5R0YG3SBR7, 2-hydroxy-1,3-propanedial, RefChem:909948, Hydroxypropanedial, Tartronaldehyde, Glucic acid, Tartronal, Glucose-reductone, Glucosereductone, Propanedial, hydroxy-, Propanedial, 2-hydroxy-, propanolonal, Hydroxy-Propanedial, BRN 1740168, UNII-5R0YG3SBR7, 4-01-00-04145 (Beilstein Handbook Reference), SCHEMBL313772, SCHEMBL557723, Propanedial, hydroxy- (9CI), SCHEMBL3188225, SCHEMBL6572606, SCHEMBL21357884, DTXSID60902415, CHEBI:173321, GLUCOSE-REDUCTONE TARTRONAL, AKOS006277080, FH24484, DB-297653, Q5572308
Theoretical properties:
molecular_formula: C3H4O3
molecular_weight: 88.06 g/mol
exact_mass: 88.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 143 °C
Descriptions:
pubchem: Glucosereductone is a carbonyl compound.
wikipedia: Glucic acid is an organic compound with the chemical formula C3H4O3. It is classified as a reductone.
Compound: Cyperquat
SMILES: [n+]1(ccc(-c2ccccc2)cc1)C
InChIKey: FMGYKKMPNATWHP-UHFFFAOYSA-N
Synonyms: Cyperquat, 1-METHYL-4-PHENYLPYRIDINIUM, N-Methyl-4-phenylpyridine, 48134-75-4, N-Methyl-4-phenylpyridinium ion, N-Methyl-4-phenylpyridinium, Pyridinium, 1-methyl-4-phenyl-, R865A5OY8J, 1-Methyl-4-phenylpyridinium Ion, 1 Methyl 4 phenylpyridine, 1 Methyl 4 Phenylpyridinium, CHEBI:641, DTXSID4058106, RefChem:76329, N Methyl 4 phenylpyridine, DTXCID7031874, 1 Methyl 4 phenylpyridinium Ion, 1 Methyl 4 phenylpyridinium Chloride, 1-Methyl-4-phenylpyridine, MPP+, 1-methyl-4-phenylpyridin-1-ium, Pyridinium,1-methyl-4-phenyl-, Cyperquat [ANSI], CCRIS 2187, WRF, CYPERQUAT ION, BRN 1618932, CYPERQUAT CATION, CYPERQUAT [ISO], Cyperquat [ANSI:ISO], UNII-R865A5OY8J, SCHEMBL37321, CHEMBL311617, GTPL4568, SCHEMBL20240517, BDBM81945, CAS_39484, NSC_39484, NS00075435, 5-20-07-00550 (Beilstein Handbook Reference), Q161645
Theoretical properties:
molecular_formula: C12H12N+
molecular_weight: 170.23 g/mol
exact_mass: 170.096974387 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 3.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-methyl-4-phenylpyridinium is a pyridinium ion that is N-methylpyridinium having a phenyl substituent at the 4-position. It has a role as a herbicide, a neurotoxin, an apoptosis inducer and a human xenobiotic metabolite.
chebi: A pyridinium ion that is <em>N</em>-methylpyridinium having a phenyl substituent at the 4-position.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: MPP+ (1-methyl-4-phenylpyridinium) or cyperquat is a positively charged organic molecule with the chemical formula C12H12N+. It is a monoaminergic neurotoxin that acts by interfering with oxidative phosphorylation in mitochondria by inhibiting complex I, leading to the depletion of ATP and eventual cell death.
MPP+ arises in the body as the toxic metabolite of the closely related compound MPTP. MPTP is converted in the brain into MPP+ by the enzyme MAO-B, ultimately causing parkinsonism in primates by killing certain dopamine-producing neurons in the substantia nigra. The ability for MPP+ to induce Parkinson's disease has made it an important compound in Parkinson's research since this property was discovered in 1983.
The chloride salt of MPP+ found use in the 1970s as an herbicide under the common name cyperquat. Though no longer in use as an herbicide, cyperquat's closely related structural analog paraquat still finds widespread usage, raising a number of health and safety concerns.
SMILES: O=C/1C(c2cc(C(=O)O)ccc2)=CC=C\C1=N/Nc3c(=O)n(-c4cc(c(C)cc4)C)[nH]c3C
InChIKey: TYEXNVNUZXJNBN-YYADALCUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 21436-03-3
SMILES: N[C@@H]1[C@@H](N)CCCC1
InChIKey: SSJXIUAHEKJCMH-WDSKDSINSA-N
Synonyms: 21436-03-3, (1S,2S)-Cyclohexane-1,2-diamine, (1S,2S)-(+)-1,2-Diaminocyclohexane, 1,2-Diaminocyclohexane, (+)-, trans-(+)-1,2-diaminocyclohexane, (1S,2S)-1,2-CYCLOHEXANEDIAMINE, RefChem:411504, (1S)trans1,2Cyclohexanediamine, (1S)trans1,2Diaminocyclohexane, 606-765-2, MFCD00062986, (1S,2S)-(+)-1,2-Cyclohexanediamine, (1s,2s)-1,2-diaminocyclohexane, 1,2-CYCLOHEXANEDIAMINE, (1S,2S)-, D2V3LYG9F0, (1S)-trans-1,2-Diaminocyclohexane, (S,S)-(+)-1,2-Diaminocyclohexane, MFCD00063747, (1S)-(+)-trans-1,2-Diaminocyclohexane, 1,2-Cyclohexanediamine #, Pyridoxal phosphate (calcium salt), (+)-S,S-1,2-Diaminocyclohexane, UNII-D2V3LYG9F0, (1s,2s)-diaminocyclohexane, SCHEMBL73950, (+)-1,2-diaminocyclohexane, Pyridoxal, 5-(dihydrogen phosphate), calcium salt (1:1) (8CI), orb2939729, 1S,2S-(+)-Diaminocyclohexane, (S,S)-cyclohexane-1,2-diamine, (1S,2S)-1,2-cyclohexandiamine, (1S,2S)-cyclohexane-1,2-diamin, CS-M0769, (+)-(s,s)-1,2-diaminocyclohexane, (1S,25)-cyclohexane-1,2-diamine, (S,S)-trans-1,2-diaminocyclohexane, EBC-44118, (15, 2S)-cyclohexane-1,2-diamin, (1S,2S) -cyclohexane-1,2-diamine, (1S,2S)-cyclo-hexane-1,2-diamine, AKOS015854191, (S,S)-1,2-DIAMINOCYCLOHEXANE, 1,2-cyclohexanediamine, (1S-trans)-, AC-7032, FD32585, GS-3224, trans-1,2-Diaminocyclohexane (Racemic), (1S,2S)-(-)-1,2-diaminocyclohexane, BP-12309, HY-76211, SY004140, (1S,2S)-(+)-1,2-Diaminocyclohexane, 98%, EN300-114074, F012706, F012707, Q161459, F0001-0266, Z1147137780, (1S
Theoretical properties:
molecular_formula: C6H14N2
molecular_weight: 114.19 g/mol
exact_mass: 114.115698455 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 52 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dames of Malta refers to either the female Protestant fraternal order known as Ladies of the Knights Hospitallers of St. John of Jerusalem or to female members of the Roman Catholic Sovereign Military Order of Malta (Sovereign Hospitaller Order of St. John of Jerusalem of Rhodes and of Malta).
Compound: N-METHYL-3-PIPERIDYL BENZILATE
SMILES: O=C(OC1CN(CCC1)C)C(O)(c2ccccc2)c3ccccc3
InChIKey: ZBEILXWHVSVDBN-UHFFFAOYSA-N
Synonyms: N-METHYL-3-PIPERIDYL BENZILATE, 3321-80-0, Benzilic acid, 1-methyl-3-piperidyl ester, 3A5HM769QX, alpha-Hydroxy-alpha-phenylbenzeneacetic acid, 1-methyl-3-piperidinyl ester, Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-methyl-3-piperidinyl ester, JB-336, RefChem:163705, 222-033-1, 1-Methyl-3-piperidyl benzilate, JB 336, (1-methylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate, CHEMBL139948, DTXSID2046258, NCGC00160607-01, Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 1-methyl-3-piperidinyl ester, EINECS 222-033-1, BRN 0299160, UNII-3A5HM769QX, DEA No. 7484, 4-21-00-00021 (Beilstein Handbook Reference), SCHEMBL1739564, 1-Methyl-3-piperidyl benzylate, DTXCID0026258, Tox21_111933, BDBM50473047, (11C)(+)3-MPB, AKOS024327589, PD014275, CAS-3321-80-0, NS00029441, N-METHYL-3-HYDROXYPIPERIDINE BENZILATE, 1-Methylpiperidin-3-yl hydroxydi(phenyl)acetate, 1-Methyl-3-piperidinyl hydroxy(diphenyl)acetate #, 3-PIPERIDINOL, 1-METHYL-, BENZILATE (ESTER), Q15409361, (1-methyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate, alpha-Hydroxy-alpha-phenyl-benzeneacetic acid 1-methyl-3-piperidinyl ester, .ALPHA.-HYDROXY-.ALPHA.-PHENYLBENZENEACETIC ACID, 1-METHYL-3- PIPERIDINYL ESTER, BENZENEACETIC ACID, .ALPHA.-HYDROXY-.ALPHA.-PHENYL-, 1-METHYL-3- PIPERIDINYL ESTER
Theoretical properties:
molecular_formula: C20H23NO3
molecular_weight: 325.4 g/mol
exact_mass: 325.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 49.8 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: 3-Quinuclidinyl benzilate (QNB) (IUPAC name 1-azabicyclo[2.2.2]octan-3-yl hydroxy(diphenyl)acetate; US Army code EA-2277; NATO code BZ; Soviet code Substance 78) is an odorless and bitter-tasting military-grade incapacitating agent. It impairs muscle movement and causes delirium and hallucinations to the point of helplessness.
BZ was first synthesized by the Swiss pharmaceutical company Hoffman-LaRoche in 1951, which unsuccessfully tried to develop it into a treatment for gastrointestinal disease. Within a few years, the United States Army took it up as part of its chemical weapons program. Allegations have been made that the U.S. army used it in the Vietnam War. The army denies this; in 1969 it officially banned the compound due to its "wide range of variability of effects, long onset time, and inefficiency of existing munitions." There have also been numerous, unproven allegations of its use in Syria, Bosnia and Russia.
Compound: N-ETHYL-3-PIPERIDYL BENZILATE
SMILES: O=C(OC1CN(CCC1)CC)C(O)(c2ccccc2)c3ccccc3
InChIKey: OJYOTLHNSMYONM-UHFFFAOYSA-N
Synonyms: N-ETHYL-3-PIPERIDYL BENZILATE, 1-Ethyl-3-piperidyl benzilate, 3567-12-2, 02J52696MZ, DTXSID20863199, 1-Ethyl-3-piperidinyl alpha-hydroxy-alpha-phenylbenzeneacetate, RefChem:829889, DTXCID20811857, Ditran JB 318, n-ethyl-3-piperidylbenzilate, Benzilic acid, 1-ethyl-3-piperidyl ester, CHEMBL342669, EPB, 3-Piperidinol, 1-ethyl-, benzilate (ester), JB 318, NSC-524174, (1-ethylpiperidin-3-yl) 2-hydroxy-2,2-diphenylacetate, EPB (VAN), DEA No. 7482, NSC 524174, BRN 0309916, SCHEMBL1742170, UNII-02J52696MZ, 3-Piperidinol, benzilate (ester), OJYOTLHNSMYONM-UHFFFAOYSA-N, GLXC-06494, WLN: T6MTJ COVXQR&R& C2, BDBM50473046, NSC524174, Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-ethyl-3-piperidinyl ester, Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, 1-ethyl-3-piperidinyl ester (9CI), NS00124080, 1-Ethylpiperidin-3-yl hydroxydi(phenyl)acetate, Benzeneacetic acid, 1-ethyl-3-piperidinyl ester, 4-21-00-00029 (Beilstein Handbook Reference), Q6951360, (1-ethyl-3-piperidyl) 2-hydroxy-2,2-diphenyl-acetate, Benzeneacetic acid, .alpha.-hydroxy-.alpha.-phenyl-, 1-ethyl-3-piperidinyl ester
Theoretical properties:
molecular_formula: C21H25NO3
molecular_weight: 339.4 g/mol
exact_mass: 339.18344366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 49.8 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: 3-Quinuclidinyl benzilate (QNB) (IUPAC name 1-azabicyclo[2.2.2]octan-3-yl hydroxy(diphenyl)acetate; US Army code EA-2277; NATO code BZ; Soviet code Substance 78) is an odorless and bitter-tasting military-grade incapacitating agent. It impairs muscle movement and causes delirium and hallucinations to the point of helplessness.
BZ was first synthesized by the Swiss pharmaceutical company Hoffman-LaRoche in 1951, which unsuccessfully tried to develop it into a treatment for gastrointestinal disease. Within a few years, the United States Army took it up as part of its chemical weapons program. Allegations have been made that the U.S. army used it in the Vietnam War. The army denies this; in 1969 it officially banned the compound due to its "wide range of variability of effects, long onset time, and inefficiency of existing munitions." There have also been numerous, unproven allegations of its use in Syria, Bosnia and Russia.
Compound: Decanal
SMILES: O=CCCCCCCCCC
InChIKey: KSMVZQYAVGTKIV-UHFFFAOYSA-N
Synonyms: Decanal, Decyl aldehyde, 112-31-2, Capraldehyde, Caprinaldehyde, Decanaldehyde, Capric aldehyde, 1-Decanal, n-Decanal, n-Decyl aldehyde, DECALDEHYDE, n-Decaldehyde, 1-Decyl aldehyde, Aldehyde C10, C-10 aldehyde, Decylic aldehyde, Caprinic aldehyde, Aldehyde C-10, FEMA No. 2362, DTXSID4021553, 31Z90Q7KQJ, NSC-6087, DTXCID801553, CHEBI:31457, RefChem:34312, 203-957-4, NSC 6087, MFCD00007031, NSC6087, Decanal (natural), 112-81-2, HSDB 288, EINECS 203-957-4, BRN 1362530, UNII-31Z90Q7KQJ, Dacanal, AI3-04860, DECANAL [FHFI], DECANAL [FCC], Decyl aldehyde (Standard), DECALDEHYDE [HSDB], EC 203-957-4, SCHEMBL2540, WLN: VH9, Decanal, analytical standard, N-decanal (capric aldehyde), decanal (ACD/Name 4.0), SCHEMBL74106, SCHEMBL351608, orb1299233, SCHEMBL3667866, SCHEMBL4417923, SCHEMBL9843844, CHEMBL2228377, SCHEMBL27746883, SCHEMBL28530353, KSMVZQYAVGTKIV-UHFFFAOYSA-, Decanal, natural, >=97%, FG, Decanal, >=95%, FCC, FG, Decanal, >=98% (GC), liquid, HY-W012570R, Tox21_302656, EBC-47431, LMFA06000052, MSK014048, s5376, SBB058676, AKOS000120018, CCG-266266, CS-W013286, FD34293, HY-W012570, NCGC00256769-01, BP-14109, CAS-112-31-2, LS-13888, DB-041074, D0032, NS00003646, ST51037233, EN300-20146, F85622, F223253, Q903525, Z104477054, InChI=1/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3
Theoretical properties:
molecular_formula: C10H20O
molecular_weight: 156.26 g/mol
exact_mass: 156.151415257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 8
heavy_atom_count: 11
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless to light-yellow liquid
color: Colorless to light-yellow liquid
odor: Floral-fatty odor
boiling_point: 404 to 410 °F at 760 mmHg (USCG, 1999)
melting_point: 64 °F (USCG, 1999)
density: 0.83 at 59 °F (USCG, 1999) - Less dense than water; will float
solubility: In water 0.00156 mg/L at 25 °C
flash_point: 185 °F (USCG, 1999)
vapor_pressure: 0.1 [mmHg]
Descriptions:
pubchem: Decanal is a saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has a role as an antifungal agent, a fragrance and a plant metabolite. It is a n-alkanal, a saturated fatty aldehyde and a medium-chain fatty aldehyde.
chebi: A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid).
chembl: DECANAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Decanal is an organic compound with the chemical formula CH3(CH2)8CHO.  A colorless oil, it is classified as an aldehyde.
Compound: a 7,8-dihydrobiopterin
SMILES: O=c1nc([nH]c2c1N=C(C(O)C(O)C)CN2)N
InChIKey: FEMXZDUTFRTWPE-UHFFFAOYSA-N
Synonyms: a 7,8-dihydrobiopterin, RefChem:551024, 6779-87-9, 7,8-dihydro biopterin, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydropteridin-4(1H)-one, 2-amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-1H-pteridin-4-one, 7,8-Dihydro-biopterin, 7,8-di-H-biopterin, GlyTouCan:G07253YS, P-quinonoid-dihydrobiopterin, SCHEMBL12559341, SCHEMBL19345662, SCHEMBL21009255, quinonoid dihydro-(6H)-biopterin, DTXSID001355854, G07253YS, FD04487, DB-055064, Q5276421, 2-Amino-6-(1,2-dihydroxypropyl)-7,8-dihydro-4(3H)-pteridinone, a 2-amino-4-hydroxy-6-(1,2-dihydroxypropyl)-7,8-dihydropteridine
Theoretical properties:
molecular_formula: C9H13N5O3
molecular_weight: 239.23 g/mol
exact_mass: 239.10183929 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7,8-dihydrobiopterin is a dihydropterin that is biopterin dihydrogenated at positions 7 and 8. It is a member of biopterins and a dihydropterin.
chebi: A dihydropterin that is biopterin dihydrogenated at positions 7 and 8.
wikipedia: Dihydrobiopterin (BH2) is a pteridine compound produced in the synthesis of L-DOPA, dopamine, serotonin, norepinephrine and epinephrine. It is restored to the required cofactor tetrahydrobiopterin by dihydrobiopterin reductase.
Compound: DTXSID20870121
SMILES: O=C(O)C12C(C3C(C4(C(C5(C(C(C(OC(=O)CC(C(=O)O)(C)C)CC5)(C)C)CC4)C)CC3)C)(C)CC1)C(C(=C)C)CC2
InChIKey: YJEJKUQEXFSVCJ-UHFFFAOYSA-N
Synonyms: DTXSID20870121, (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-((3-carboxy-3-methylbutanoyl)oxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid, AKOS032947317, 3-[(3-Carboxy-3-methylbutanoyl)oxy]lup-20(29)-en-28-oic acid
Theoretical properties:
molecular_formula: C36H56O6
molecular_weight: 584.8 g/mol
exact_mass: 584.40768950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 42
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb <em>Syzygium claviflorum</em>. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems.
Compound: Nealbarbital
SMILES: O=C1NC(=O)C(CC=C)(CC(C)(C)C)C(N1)=O
InChIKey: YHKPTICJRUESOY-UHFFFAOYSA-N
Synonyms: Nealbarbital, Nealbarbitone, 561-83-1, Nealbarbitalum, 5-Allyl-5-neopentylbarbituric acid, 25ATP958PA, DTXSID70871769, RefChem:164941, DTXCID40819395, 209-224-5, Censedal, Neallymal, Nepental, Nevental, Allylneopentylbarbituric acid, 5-Neopentyl-5-allylbarbituric acid, Barbituric acid, 5-allyl-5-neopentyl-, 5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione, 5-Allyl-5-(2,2-dimethylpropyl)barbituric acid, Neallylmalum, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-(2,2-dimethylpropyl)-5-(2-propenyl)-, Nealbarbital [INN], Nealbarbital [INN:BAN], Nealbarbitalum [INN-Latin], UNII-25ATP958PA, 5-Allyl-5-neopentylbarbitursaeure, EINECS 209-224-5, NEALBARBITAL [MI], NEALBARBITAL [WHO-DD], SCHEMBL668408, 5-(2,2-Dimethylpropyl)-5-(2-propenyl)barbituric acid, CHEMBL2106810, CHEBI:134970, NEOPENTYLALLYLBARBITURIC ACID, 5-(2,2-dimethylpropyl)-5-(prop-2-en-1-yl)-1,3-diazinane-2,4,6-trione, NS00042787, Q13570467, 5-Allyl-5-neopentyl-2,4,6(1H,3H,5H)-pyrimidinetrione #, 5-(2,2-Dimethylpropyl)-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
Theoretical properties:
molecular_formula: C12H18N2O3
molecular_weight: 238.28 g/mol
exact_mass: 238.13174244 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nealbarbital is a member of barbiturates.
chembl: NEALBARBITAL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nealbarbital (Censedal) is a barbiturate derivative developed by Aktiebolaget Pharmacia in the 1950s. It has sedative and hypnotic effects, and was used for the treatment of insomnia.
SMILES: O1CCN([n+]2noc(c2)/N=C(/OCC)\[O-])CC1
InChIKey: XLFWDASMENKTKL-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of oxadiazoles that is 1,2,3-oxadiazole substituted by morpholin-4-yl and (ethoxycarbonyl)azanidyl groups at positions 3 and 5, respectively. It is used as a vasodilator drug for the treatment of myocardial ischemic syndrome and congestive heart failure.
chembl: MOLSIDOMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.