JAZL/ChemGist-CHON huggingface dataset:
Compound: cirazoline
SMILES: O(c1c(cccc1)C2CC2)CC3=NCCN3
InChIKey: YAORIDZYZDUZCM-UHFFFAOYSA-N
Synonyms: cirazoline, 59939-16-1, Cirazolina, Cirazolinum, LD-3098, 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole, DTXSID4045131, QK318GVY3Y, 2-(2'-cyclopropylphenoxymethyl)imidazoline hydrochloride, DTXCID2025131, 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-1H-imidazole, RefChem:126334, 1H-Imidazole, 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-, monohydrochloride, Cirazoline [INN], CHEMBL13852, 2-((o-Cyclopropylphenoxy)methyl)-2-imidazoline, NCGC00015196-04, 1H-Imidazole, 2-((2-cyclopropylphenoxy)methyl)-4,5-dihydro-, Cirazolinum [INN-Latin], Cirazolina [INN-Spanish], CAS-59939-16-1, UNII-QK318GVY3Y, 1H-Imidazole, 2-[(2-cyclopropylphenoxy)methyl]-4,5-dihydro-, Tocris-0888, Lopac-C-223, Lopac0_000354, BSPBio_001586, GTPL515, KBioGR_000306, KBioSS_000306, SCHEMBL126496, orb1740449, SCHEMBL29430417, CHEBI:92950, KBio2_000306, KBio2_002874, KBio2_005442, KBio3_000611, KBio3_000612, Bio1_000412, Bio1_000901, Bio1_001390, Bio2_000306, Bio2_000786, HMS1361P08, HMS1791P08, HMS1989P08, HMS2089E21, HMS3402P08, Tox21_110095, BDBM50027060, Tox21_110095_1, CCG-204449, DB09202, SDCCGSBI-0050342.P002, IDI1_034056, NCGC00015196-01, NCGC00015196-02, NCGC00015196-03, NCGC00015196-05, NCGC00015196-06, NCGC00015196-07, NCGC00015196-08, NCGC00015196-09, NCGC00015196-13, NCGC00024847-01, NCGC00024847-02, NCGC00024847-03, NCGC00024847-04, NCGC00024847-05, DB-053499, HY-113985, CS-0064818, NS00068068, L000800, Q5121338, BRD-K54142781-001-02-1, BRD-K54142781-003-02-7, BRD-K54142781-003-08-4, BRD-K54142781-003-11-8, 2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imidazole, 2-(2-Cyclopropyl-phenoxymethyl)-4,5-dihydro-1H-imidazole (cirazoline)
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: 4
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-cyclopropylphenoxy)methyl]-4,5-dihydro-1H-imidazole is an aromatic ether.
chembl: CIRAZOLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cirazoline is a full agonist at the α1A adrenergic receptor, a partial agonist at both the α1B and α1D adrenergic receptors, and a nonselective antagonist to the α2 adrenergic receptor. It is believed that this combination of properties could make cirazoline an effective vasoconstricting agent.
Cirazoline has also been shown to decrease food intake in rats, purportedly through activation of α1 adrenoceptors in the paraventricular nucleus in the hypothalamus of the brain. Administration of cirazoline also seemed to present impairment in the spatial memory of monkeys through the activation of the same receptors that showed decreased food intake in rats. However, in preliminary studies, through stimulation of α2 adrenoceptors, working memory is comparatively improved.
Compound: 2-Nitrophenyl octyl ether
SMILES: O=[N+]([O-])c1c(OCCCCCCCC)cccc1
InChIKey: CXVOIIMJZFREMM-UHFFFAOYSA-N
Synonyms: 2-Nitrophenyl octyl ether, 37682-29-4, Octyl o-nitrophenyl ether, Benzene, 1-nitro-2-(octyloxy)-, o-NPOE, DTXSID3068047, 2-nitrophenyloctyl ether, RefChem:477217, DTXCID2039386, 1-Nitro-2-(octyloxy)benzene, 2-Nitrophenyl n-Octyl Ether, 1-nitro-2-octoxybenzene, 1-(2-nitrophenoxy)octane, 1-Nitro-2-octyloxybenzene, MFCD00014693, 4NSH6FFF2H, 2-(Octyloxy)nitrobenzene, 2-(n-Octyloxy)nitrobenzene, EINECS 253-623-7, UNII-4NSH6FFF2H, 1-nitro-2-octoxy-benzene, SCHEMBL50769, 114205-81-1, SCHEMBL8778559, SCHEMBL29361974, 1-Nitro-2-(octyloxy)benzene #, 2-Nitrophenyl octyl ether, 99%, BBL100837, GEO-02035, SBB009146, STL554631, AKOS005255104, MS-20083, SY075359, NS00030262, S0380, ST50307647, D92251, F013676, Q7031552, 2-Nitrophenyl octyl ether, Selectophore(TM), >=99.0%, 2-nitrophenyl n-octyl ether [matrix for fabms and liquid sims]
Theoretical properties:
molecular_formula: C14H21NO3
molecular_weight: 251.32 g/mol
exact_mass: 251.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-(2-Nitrophenoxy)octane, also known as nitrophenyl octyl ether and abbreviated NPOE, is a chemical compound that is used as a matrix in fast atom bombardment mass spectrometry, liquid secondary ion mass spectrometry, and as a highly lipophilic plasticizer in polymer membranes used in ion selective electrodes.
Compound: SAIB
SMILES: O=C(O[C@H]1[C@H](O[C@H](COC(=O)C)[C@H]([C@@H]1OC(=O)C(C)C)OC(=O)C(C)C)O[C@@]2(O[C@H](COC(=O)C(C)C)[C@H]([C@@H]2OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C)C(C)C
InChIKey: UVGUPMLLGBCFEJ-SWTLDUCYSA-N
Synonyms: SAIB, Sucrose acetoisobutyrate, SAIB 100S, Sucrose, diacetate hexaisobutyrate, H5KI1C3YTV, Isobutyric acid, hexaester with sucrose diacetate, INS NO.444, INS-444, alpha-D-Glucopyranoside, 6-O-acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-beta-D-fructofuranosyl, 6-acetate 2,3,4-tris(2-methylpropanoate), ((2R,3R,4S,5S)-5-((acetyloxy)methyl)-5-(((2R,3R,4S,5R,6R)-6-((acetyloxy)methyl)-3,4,5-tris((2-methylpropanoyl)oxy)oxan-2-yl)oxy)-3,4-bis((2-methylpropanoyl)oxy)oxolan-2-yl)methyl 2-methylpropanoate, [(2R,3R,4S,5S)-5-[(acetyloxy)methyl]-5-{[(2R,3R,4S,5R,6R)-6-[(acetyloxy)methyl]-3,4,5-tris[(2-methylpropanoyl)oxy]oxan-2-yl]oxy}-3,4-bis[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate, RefChem:186394, DTXCID709340, DTXSID5029340, 204-771-6, 126-13-6, DTXSID3027035, Saccharose acetate isobutyrate, Sucrose Acetate Isobutyrate, Sucrose di(acetate) hexaisobutyrate, E444, [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]oxy-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate, HSDB 5657, AI3-25354, EINECS 204-771-6, UNII-H5KI1C3YTV, sucrose acetate isobutylate, Sucrose acetate isobutanoate, SCHEMBL591902, CCRIS 8550, CHEBI:177717, Sucrose acetate 2-methylpropanoate, AKOS015896890, Sucrose diacetate hexaisobutyrate, 8CI, SUCROSE ACETATE ISOBUTYRATE [FCC], 6-O-Acetyl-1,3,4-tris-O-(2-methyl-1-oxopropyl)-beta-D-fructofuranosyl alpha-D-glucopyranoside 6-acetate 2,3,4-tris(2-methylpropanoate), SUCROSE ACETATE ISOBUTYRATE [HSDB], E-444, EC 204-771-6, Q410537, SUCROSE DIACETATE HEXAISOBUTYRATE [USP-RS], Isobutyric acid, hexaester with sucrose diacetate (8CI), 1-O-acetyl-3,4,6-tris-O-(2-methylpropanoyl)-beta-D-fructofuranosyl 6-O-acetyl-2,3,4-tris-O-(2-methylpropanoyl)-alpha-D-glucopyranoside
Theoretical properties:
molecular_formula: C40H62O19
molecular_weight: 846.9 g/mol
exact_mass: 846.38852974 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 27
heavy_atom_count: 59
topological_polar_surface_area: 238 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: CLEAR SEMI-SOLID
color: CLEAR SEMI-SOLID
density: 1.146 @ 25 °C/25 °C
Descriptions:
pubchem: Sucrose acetate isobutyrate is a glycoside.
wikipedia: SAIB or Saib or Saïb may refer to:

Sucrose acetate isobutyrate, an emulsifier, used as an additive in food and cosmetics
Swedish Accident Investigation Board, now the Swedish Accident Investigation Authority
Swiss Accident Investigation Board, now the Swiss Transportation Safety Investigation Board
People
Saib is an Arabic male given name
Saib Tabrizi (1601/2–1677), Persian poet
Saib Shawkat, Arab nationalist in the 20th century
Moussa Saïb (born 1969), Algerian football manager and former player
Compound: 4-Phenyl-1-(4-phenylbutyl)piperidine
SMILES: N1(CCC(c2ccccc2)CC1)CCCCc3ccccc3
InChIKey: HQGDPZPNAXRCSA-UHFFFAOYSA-N
Synonyms: 4-Phenyl-1-(4-phenylbutyl)piperidine, 136534-70-8, 4-Ppbp, HDL2DSB8CH, Piperidine, 4-phenyl-1-(4-phenylbutyl)-, DTXSID50904029, RefChem:100341, DTXCID201331951, CHEMBL325238, 4-BBPB maleate, Tocris-0620, NCGC00024688-01, starbld0019162, UNII-HDL2DSB8CH, 207572-62-1, 4-BBPB?, SCHEMBL866873, CHEBI:104237, HQGDPZPNAXRCSA-UHFFFAOYSA-N, BDBM50007400, 4-phenyl-1-(4-phenylbutyl) piperidine, NCGC00024688-02, 4-Phenyl-1-(4-phenyl-butyl)-piperidine, PD071104, 4-Phenyl-1-(4-phenyl-butyl)-piperidine: maleate, Q4637191, BRD-K78061844-050-01-9, BRD-K78061844-103-01-6
Theoretical properties:
molecular_formula: C21H27N
molecular_weight: 293.4 g/mol
exact_mass: 293.214349865 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-phenyl-1-(4-phenylbutyl)piperidine is a member of piperidines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sigma receptors (σ-receptors) are protein receptors that bind ligands such as 4-PPBP (4-phenyl-1-(4-phenylbutyl) piperidine), SA 4503 (cutamesine), ditolylguanidine, dimethyltryptamine, and siramesine. There are two subtypes, sigma-1 receptors  (σ1) and sigma-2 receptors (σ2), which are classified as sigma receptors for their pharmacological similarities, even though they are evolutionarily unrelated. Some early literature proposed a third subtype ("sigma-3") based on phenylaminotetralin (PAT) ligands, but later work showed this binding corresponded to the histamine H1 receptor; "sigma-3" is not recognized in current nomenclature.
The fungal protein ERG2, a C-8 sterol isomerase, falls into the same protein family as sigma-1. Both localize to the ER membrane, although sigma-1 is also reported to be a cell surface receptor. Sigma-2 is an EXPERA domain protein with a mostly intracellular (ER membrane) localization.
Compound: Cutamesine
SMILES: O(c1c(OC)ccc(c1)CCN2CCN(CCCc3ccccc3)CC2)C
InChIKey: UVSWWUWQVAQPJR-UHFFFAOYSA-N
Synonyms: Cutamesine, 165377-43-5, 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine, 9J7A4144BX, DTXSID50167935, 1-(2-(3,4-DIMETHOXYPHENYL)ETHYL)-4-(3-PHENYLPROPYL)PIPERAZINE, cutamesina, cutamesinum, RefChem:128968, DTXCID9090426, Cutamesine [INN], 1-(3,4-dimethoxyphenethyl)-4-(3-phenylpropyl)piperazine, Piperazine, 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)-, CHEMBL408867, SA4503;AGY 94806, CUTAMESINE HYDROCHLORIDE, CHEMBL1822240, UNII-9J7A4144BX, CUTAMESINE [WHO-DD], SA4503 FREE BASE, SCHEMBL968642, orb1179838, orb3027337, SCHEMBL29358558, UVSWWUWQVAQPJR-UHFFFAOYSA-N, GLXC-26152, QGA37743, BDBM50338990, AKOS030526637, CS-3289, DB06618, SB16845, NCGC00263126-01, NCGC00263126-04, AC-35557, BS-16118, HY-14813, Cutamesine (SA 4503; AGY 94806), DB-097492, SA4503, >=98% (HPLC), C73195, BRD-K90777969-300-01-2, BRD-K90777969-300-02-0, N-phenylpropyl-N''''-3,4-dimethoxyphenethyl piperazine
Theoretical properties:
molecular_formula: C23H32N2O2
molecular_weight: 368.5 g/mol
exact_mass: 368.246378268 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 27
topological_polar_surface_area: 24.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: [11C]SA4503 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cutamesine (SA 4503) is a synthetic sigma receptor agonist which is selective for the σ1 receptor, a chaperone protein mainly found in the endoplasmic reticulum of cells in the central nervous system. These σ1 receptors play a key role in the modulation of Ca2+ release and apoptosis. Cutamesine's activation of the σ1 receptor is tied to a variety of physiological phenomena in the CNS, including activation of dopamine-releasing neurons and repression of the MAPK/ERK pathway.
Compound: 1-Cyclohexylpiperazine
SMILES: N1(C2CCCCC2)CCNCC1
InChIKey: XPDSXKIDJNKIQY-UHFFFAOYSA-N
Synonyms: 1-Cyclohexylpiperazine, 17766-28-8, 2U3UBJ45HD, DTXSID40170357, RefChem:75504, DTXCID3092848, 241-750-0, Piperazine, 1-cyclohexyl-, 1-Cyclohexyl-piperazine, N-cyclohexylpiperazine, MFCD00044809, cyclohexylpiperazine, CHEMBL574182, n-cyclohexylpiperazine;1-cyclohexylpiperazine, 4-cyclohexylpiperazine, EINECS 241-750-0, n-cyclohexyl piperazine, 1-cyclohexyl piperazine, 4-(1-cyclohexyl)piperazine, Oprea1_321928, SCHEMBL41910, SCHEMBL43171, 4-(1-cyclohexyl) piperazine, SCHEMBL943337, orb3030306, SCHEMBL1481847, SCHEMBL3534078, SCHEMBL5468916, Fr14059, STR05851, BDBM50299720, SBB003875, STL164346, AKOS000268795, AB01995, CS-W020172, LF-0543, SB17773, SY002319, 1-Cyclohexylpiperazine, >=97.0% (GC), C1783, NS00025856, ST50213770, EN300-110637, P10044, F024933, Q4545777, F2169-0412, Z335802128
Theoretical properties:
molecular_formula: C10H20N2
molecular_weight: 168.28 g/mol
exact_mass: 168.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 15.3 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: 1-Cyclohexylpiperazine is a derivative of piperazine, and a precursor for PB-28.
Compound: 1-cyclohexyl-4-(3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl)-piperazine
SMILES: O(c1c2c(ccc1)C(CCC2)CCCN3CCN(C4CCCCC4)CC3)C
InChIKey: PHRCDWVPTULQMT-UHFFFAOYSA-N
Synonyms: 1-cyclohexyl-4-(3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl)-piperazine, PB28 cpd, 1-CH-MTH-N-PP, 1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperazine, RefChem:431704, 1-cyclohexyl-4-(3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalen-1-yl)-n-propyl)-piperazine, PB-28, 172906-90-0, PB28, 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl]piperazine, PB 28, CHEMBL53325, XTX7Z22467, 1-cyclohexyl-4-(3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propyl)piperazine, 1-Cyclohexyl-4-(3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl)propyl)piperazine, Piperazine, 1-cyclohexyl-4-(3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl)propyl)-, 1-cyclohexyl-4-[3-(1,2,3,4-tetrahydro-5-methoxy-1-naphthalenyl)propyl]piperazine, Trisodium 8-Methoxy-1,3,6-pyrenetrisulfonate; 8-Methoxypyrene-1,3,6-trisulfonic Acid Sodium Salt (1:3), SCHEMBL466974, UNII-XTX7Z22467, GTPL6681, orb1691511, SCHEMBL31060454, DTXSID00676880, CHEBI:189648, 1-(3-(5-methoxytetralin-1-yl)propyl)-4-cyclohexylpiperazine, GLXC-22766, BDBM50048866, AKOS040757003, HY-108511A, NCGC00165875-01, NCGC00165875-02, NCGC00165875-03, CS-0077889, Q7118323, 1-Cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl)propyl]piperazine, 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)propyl]piperazine, 1-cyclohexyl-4-[3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-n-propyl]piperazine
Theoretical properties:
molecular_formula: C24H38N2O
molecular_weight: 370.6 g/mol
exact_mass: 370.298413840 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 15.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: PB28 is a member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (2) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities. It has a role as an anticoronaviral agent, a sigma-2 receptor agonist, an antineoplastic agent and an apoptosis inducer. It is a member of piperazines, an aromatic ether and a member of tetralins.
chebi: A member of the class of tetralins that is tetralin that is substituted by 3-(4-cyclohexylpiperazin-1-yl)propyl and methoxy groups at positions 1 and 5, respectively. It is a sigma 2 (σ<small><sub>2</sub></small>) receptor agonist (Ki = 0.68 nM) and exhibits antineoplastic and anti SARS-CoV-2 activities.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2,5-DIMETHYLFURAN
SMILES: o1c(ccc1C)C
InChIKey: GSNUFIFRDBKVIE-UHFFFAOYSA-N
Synonyms: 2,5-DIMETHYLFURAN, 625-86-5, Furan, 2,5-dimethyl-, 2,5-Dimethylfurane, 2,5-dimethyl-furan, DTXSID7022093, DR5HL9OJ7Y, NSC-6220, DTXCID102093, FEMA NO. 4106, CHEBI:89052, RefChem:444578, 210-914-3, 2,5-Dimethyl furan, MFCD00003250, NSC 6220, 2,5-Dimethyl furane, CCRIS 3158, EINECS 210-914-3, UNII-DR5HL9OJ7Y, 2,5-Dimethylfuran; 2-Methyl-5-methylfuran; NSC 6220, AI3-21212, NSC6220, 2,5-DIMETYLFURAN, 2,5-Dimethylfuran, 99%, SCHEMBL31103, SCHEMBL193324, SCHEMBL435303, WLN: T5OJ B1 E1, DIMETHYLFURAN, 2,5-, SCHEMBL1799996, SCHEMBL3185276, SCHEMBL3228911, 2,5-Dimethylfuran, >=99%, CHEMBL1416448, SCHEMBL14839934, 2,5-DIMETHYLFURAN [MI], 2,5-DIMETHYLFURAN [FHFI], STR09233, Tox21_202472, MSK001783, AKOS000120051, EBC-627095, FD22378, PS-9347, MSK001783-1000M, NCGC00091694-01, NCGC00260021-01, CAS-625-86-5, DB-015920, DB-302475, D0725, NS00022555, EN300-19818, F16580, 2,5-Dimethylfuran 100 microg/mL in Acetonitrile, Q209267, 2,5-Dimethylfuran 1000 microg/mL in Acetonitrile, 2,5-Dimethylfuran Solution in Methanol, 1000_g/mL, F0001-1679, InChI=1/C6H8O/c1-5-3-4-6(2)7-5/h3-4H,1-2H
Theoretical properties:
molecular_formula: C6H8O
molecular_weight: 96.13 g/mol
exact_mass: 96.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 198 to 201 °F at 760 mmHg (NTP, 1992)
melting_point: -81 °F (NTP, 1992)
density: 0.8883 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 72.5 °F (NTP, 1992)
flash_point: 30.2 °F (NTP, 1992)
vapor_pressure: 53 mmHg at 72 °F ; 174 mmHg at 124 °F; 404 mmHg at 167 °F (NTP, 1992)
Descriptions:
pubchem: 2,5-dimethylfuran is a member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups. It has a role as a fuel, an antifungal agent, a fumigant, a plant metabolite, a bacterial metabolite, a Maillard reaction product and a human urinary metabolite.
chebi: A member of the class of furans that is furan in which the hydrogens at positions 2 and 5 are replaced by methyl groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,5-Dimethylfuran is a heterocyclic compound with the formula (CH3)2C4H2O. Although often abbreviated DMF, it should not be confused with dimethylformamide. A derivative of furan, this simple compound is a potential biofuel, being derivable from cellulose.
SMILES: O=C(OC)/C(/c1c(Oc2ncnc(c2)Oc3c(C#N)cccc3)cccc1)=C/OC
InChIKey: WFDXOXNFNRHQEC-GHRIWEEISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An aryloxypyrimidine having a 4,6-diphenoxypyrimidine  skeleton in which one of the phenyl rings is cyano-substituted at C-2 and the other carries a 2-methoxy-1-(methoxycarbonyl)vinyl substituent, also at C-2. An inhibitor of mitochondrial respiration by blocking electron transfer between cytochromes b and c<small><sub>1</sub></small>, it is used widely as a fungicide in agriculture.
chembl: AZOXYSTROBIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Bifeprunox
SMILES: O=c1oc2c(N3CCN(Cc4cc(-c5ccccc5)ccc4)CC3)cccc2[nH]1
InChIKey: CYGODHVAJQTCBG-UHFFFAOYSA-N
Synonyms: Bifeprunox, 350992-10-8, Bifeprunoxum, AP69E83Z79, 7-(4-(Biphenyl-3-ylmethyl)piperazin-1-yl)benzoxazol-2(3H)-one, DTXSID80188592, 7-[4-(Biphenyl-3-ylmethyl)piperazin-1-yl]benzoxazol-2(3H)-one, RefChem:568327, DTXCID40111083, 1-(2-Oxo-benzoxazolin-7-yl)-4-(3-biphenyl)methylpiperazinemesylate, 7-(4-((3-phenylphenyl)methyl)piperazin-1-yl)-2,3-dihydro-1,3-benzoxazol-2-one, 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one, CHEMBL218166, 7-[4-[(3-phenylphenyl)methyl]piperazin-1-yl]-3h-benzooxazol-2-one, 7-[4-[(3-PHENYLPHENYL)METHYL]PIPERAZIN-1-YL]-3H-BENZO[D]OXAZOL-2-ONE, Bifeprunox [INN], Bifeprunoxum [INN-Latin], UNII-AP69E83Z79, Bifeprunox (USAN/INN), Bifeprunox [USAN:INN], Bifeprunox?, Bifeprunox Free Base, BIFEPRUNOX [MI], BIFEPRUNOX [USAN], BIFEPRUNOX [WHO-DD], SCHEMBL114371, orb1710255, CHEBI:177517, CYGODHVAJQTCBG-UHFFFAOYSA-N, BDBM50241119, AKOS015904572, DB04888, HY-14547, DB-129564, CS-0003435, NS00072630, D06566, T10542, L001659, Q4904729, 7-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-3H-benzooxazol-2-one, 2(3H)-Benzoxazolone, 7-(4-((1,1'-biphenyl)-3-ylmethyl)-1-piperazinyl)-, 7-[4-([1,1'-biphenyl]-3-ylmethyl)-1-piperazinyl]-2(3h)-benzoxazolone, 7-{4-[([1,1'-Biphenyl]-3-yl)methyl]piperazin-1-yl}-1,3-benzoxazol-2(3H)-one
Theoretical properties:
molecular_formula: C24H23N3O2
molecular_weight: 385.5 g/mol
exact_mass: 385.17902698 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bifeprunox is a member of biphenyls.
chembl: BIFEPRUNOX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Bifeprunox (INN; code name DU-127,090) is an atypical antipsychotic which, similarly to aripiprazole, combines minimal D2 receptor agonism with serotonin receptor agonism. It was under development for the treatment of schizophrenia, psychosis and Parkinson's disease.
In a multi-center, placebo-controlled study, 20 mg of bifeprunox was found to be significantly more effective than placebo at reducing symptoms of schizophrenia, with a low incidence of side effects. An NDA for Bifeprunox was filed with the U.S. Food and Drug Administration in January 2007. The FDA rejected the application in August 2007. In June 2009, Solvay and Wyeth decided to cease development because "efficacy data did not support pursuing the existing development strategy of stabilisation of non-acute patients with schizophrenia."
SMILES: O=C(O)C[C@H]([C@@H]1[C@@]2([C@H](/C(=C\C=C\3/C(=C)[C@H](O)C[C@H](C3)O)/CCC2)CC1)C)C
InChIKey: MBLYZRMZFUWLOZ-YRCJJYCLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxycalciol that is calcidiol in which the <em>pro</em>-<i>S</i> hydrogen of calcidiol is replaced by a hydroxy group and the C-23/C-27 unit is replaced by a carboxy group.