JAZL/ChemGist-CHON huggingface dataset:
Compound: ICI-118,551
SMILES: O(c1c2c(c(C)cc1)CCC2)CC(O)C(NC(C)C)C
InChIKey: VFIDUCMKNJIJTO-UHFFFAOYSA-N
Synonyms: ICI-118,551, DTXSID70874977, RefChem:1048317, DTXCID801013101, 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol, 72795-19-8, 72795-26-7, 3-(Isopropylamino)-1-((7-methyl-2,3-dihydro-1H-inden-4-yl)oxy)butan-2-ol, 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-[(propan-2-yl)amino]butan-2-ol, 91021-57-7, Lopac0_000714, ICI 118551;ICI-118551;ICI118551, SCHEMBL146178, CHEMBL513389, SCHEMBL29558331, BDBM25768, CHEBI:91879, VFIDUCMKNJIJTO-UHFFFAOYSA-N, 72795-20-1, XCA79519, CCG-204799, NCGC00015535-03, NCGC00015535-04, NCGC00024805-02, NCGC00024805-03, L000304, Q6571514, BRD-A78942461-003-01-3, (+/-)-1-[2,3-(dihydro-7-methyl-1h-inden-4-yl)oxy]-3-[(1-methylethyl)amino]-2-butanol, 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)-2-butanol, (+/-)-3-isopropylamino-1-(7-methylindan-4-yloxy)butan-2-ol; (2R,3R)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol; erythro-DL-1-(7-Methylindan-4-yloxy)-3-isopropylaminobutan-2-ol;
Theoretical properties:
molecular_formula: C17H27NO2
molecular_weight: 277.4 g/mol
exact_mass: 277.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)-2-butanol is a member of indanes.
chembl: ZENIDOLOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: ICI-118,551 is a selective β2 adrenergic receptor (adrenoreceptor) antagonist or beta blocker. ICI binds to the β2 subtype with at least 100 times greater affinity than β1 or β3, the two other known subtypes of the beta adrenoceptor. The compound was developed by Imperial Chemical Industries, which was acquired by AkzoNobel in 2008.
ICI-118,551 has no known therapeutic use in humans although it has been used widely in research to understand the action of the β2 adrenergic receptor, as few other specific antagonists for this receptor are known. ICI-118,551 has been used in pre-clinical studies using murine models.  When dissolved in saline, the compound crosses the blood–brain barrier. Common systemic doses used in rodent research are 0.5 or 1 mg/kg although efficacy has been demonstrated at doses as low as 0.0001 mg/kg (100 ng/kg) in rhesus monkeys. Doses up to 20 mg/kg have been used without toxicity. At room temperature in saline, the ICI 118,551 hydrochloride is soluble to at least 2.5 mg/mL.
Compound: 174689-38-4
SMILES: O(c1c(cccc1)CC)C[C@@H](O)CN[C@@H]2c3c(cccc3)CCC2
InChIKey: VFDHMSXXELYMRW-ICSRJNTNSA-N
Synonyms: 174689-38-4, SR-59230A free base, YZ574930OD, SR-59230A free base, (-)-, (2S)-1-(2-Ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]-2-propanol, 2-Propanol, 1-(2-ethylphenoxy)-3-((1,2,3,4-tetrahydro-1-naphthalenyl)amino)-, (S-(R*,R*))-, (2S)-1-(2-Ethylphenoxy)-3-(((1S)-1,2,3,4-tetrahydro-1-naphthalenyl)amino)-2-propanol, RefChem:934748, SR 59230A - parent, UNII-YZ574930OD, (S)-1-(2-ETHYLPHENOXY)-3-(((S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YL)AMINO)PROPAN-2-OL, Tocris-1511, SR-59230, GTPL547, SCHEMBL3692842, CHEMBL1326499, DTXSID6043884, SCHEMBL29766867, SCHEMBL30541631, BDBM86451, CHEBI:92621, EX-A3983A, MFCD00866998, SR 59,230A, NCGC00025196-01, NCGC00378545-01, CAS_174689-39-5, H37513, Q7392878, BRD-K35430135-003-01-5, BRD-K35430135-003-02-3, 1-(2-ethylphenoxy)-3-[[(1s)-1,2,3,4-tetrahydro-1-naphthalenyl]amino]-(2s)-2-propanol, 3-(2-ethylphenoxy)-[(1s)-1,2,3,4-tetrahydronaphth-1-ylamino]-(2s)-2-propanol
Theoretical properties:
molecular_formula: C21H27NO2
molecular_weight: 325.4 g/mol
exact_mass: 325.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2S)-1-(2-ethylphenoxy)-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-propanol is a member of tetralins.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: This is a list of listed buildings in Edinburgh, Scotland.
Compound: Piboserod
SMILES: O=C(NCC1CCN(CCCC)CC1)c2c3OCCCn3c4c2cccc4
InChIKey: KVCSJPATKXABRQ-UHFFFAOYSA-N
Synonyms: Piboserod, 152811-62-6, N-[(1-butylpiperidin-4-yl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide, N-((1-butylpiperidin-4-yl)methyl)-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide, SB207256, 4UQ3S81B25, DTXSID60165129, N-[(1-BUTYLPIPERIDIN-4-YL)METHYL]-2H,3H,4H-[1,3]OXAZINO[3,2-A]INDOLE-10-CARBOXAMIDE, piboserodum, N-((1-butylpiperidin-4-yl)methyl)-2H,3H,4H-(1,3)oxazino(3,2-a)indole-10-carboxamide, N-((1-butylpiperidin-4-yl)methyl)-3,4-dihydro-2H-(1,3)oxazino(3,2-a)indole-10-carboxamide, RefChem:174124, DTXCID8087620, 110-127-4, SB-207266, MFCD00923681, SB 207266, PIBOSEROD,2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO-, N-[(1-butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-a]indole-10-carboxamide, Piboserod [INN], Piboserod [INN:BAN], Serotonin 5-HT4 Receptor Antagonists, UNII-4UQ3S81B25, Piboserod?, N-[(1-butyl-4-piperidyl)methyl]-3,4-dihydro-2H-[1,3]oxazino[3,2-a]indole-10-carboxamide, N-((1-BUTYL-4-PIPERIDYL)METHYL)-3,4-DIHYDRO-2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, PIBOSEROD [MI], PIBOSEROD [WHO-DD], GTPL225, SCHEMBL467339, CHEMBL356359, orb1305814, SCHEMBL30234609, BDBM85026, KVCSJPATKXABRQ-UHFFFAOYSA-N, EX-A1189, PDSP1_001702, PDSP2_001685, AKOS015909931, DB04873, FD10684, N-(1-Butylpiperidine-4-ylmethyl)-1,2-(trimethyleneoxy)-1H-indole-3-carboxamide, SB 207266-A, NCGC00250378-01, AC-36094, AS-82492, BP166459, HY-15574, SB 207256, NS00068599, Q75884, SB-207266, >=98% (HPLC), L000973, BRD-K02750403-001-01-4, BRD-K02750403-001-02-2, 2H-(1,3)OXAZINO(3,2-A)INDOLE-10-CARBOXAMIDE, N-((1-BUTYL-4-PIPERIDINYL)METHYL)-3,4-DIHYDRO-, N-((1-Butyl-4-piperidyl)-methyl)-3,4-dihydro-2H-(1,3)oxazino(3,2-a)indole-10-carboxamide, N-[(1-Butyl-4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-alpha]indole-10-carboxamide, N-[(1-Butyl4-piperidinyl)methyl]-3,4-dihydro-2H-[1,3]-oxazino[3,2-a]indole-10-carboxamide
Theoretical properties:
molecular_formula: C22H31N3O2
molecular_weight: 369.5 g/mol
exact_mass: 369.24162724 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIBOSEROD is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piboserod is a selective 5-HT4 receptor antagonist which was marketed and manufactured by GlaxoSmithKline (GSK) under the trade name Serlipet for the management of atrial fibrillation and irritable bowel syndrome. In 2007 the Norwegian company Bio-Medisinsk Innovasjon AS (BMI) completed a clinical phase II study to investigate the effect of piboserod in patients with chronic heart failure.
Compound: 23978-09-8
SMILES: O1CCOCCN2CCOCCOCCN(CC1)CCOCCOCC2
InChIKey: AUFVJZSDSXXFOI-UHFFFAOYSA-N
Synonyms: 23978-09-8, 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane, Cryptand 222, Cryptating agent 222, Cryptate 222, Cryptofix 222, Kriptofix 222, Ligand 222, Kryptand 222, Cryptand C 222, 2,2,2-Cryptand, Cryptand-222, 18V22YHN6G, 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo(8.8.8)hexacosane, NSC-264495, DTXSID00178697, A-(222), RefChem:508187, DTXCID60101188, 245-962-4, Kryptofix 222, Cryptand 2.2.2, 2,2,2-Crypt, MFCD00005111, Crypt-2,2,2, C18H36N2O6, NSC 264495, Kryptofix Merck 222, 13,16,21,24-Hexaoxa-1,10-diazabicyclo-(8,8,8)-hexacosane, NSC264495, Kryptofix-222, [2.2.2]cryptand, EINECS 245-962-4, BRN 0620282, UNII-18V22YHN6G, 2,2-Cryptand, SCHEMBL27017, 2,2,2-CRYPTATE, CRYPTAND 222 [MI], (2,2,2)CRYPAND, orb1306550, BBL028994, STK530369, AKOS005463220, AKOS015854436, CS-W011776, DS-5217, HY-W011060, AC-37613, SY010940, H0932, NS00020283, ST50306906, A51055, F239231, Q4596986, 4,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane, 4,7,13,16,21,24-hexaoxa-1,10-diaza-bicyclo[8.8.8]hexacosane, 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo-[8.8.8]hexacosane, 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8.]hexacosane, 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane, 98%, 4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]-hexacosane (Kryptofix 2.2.2)
Theoretical properties:
molecular_formula: C18H36N2O6
molecular_weight: 376.5 g/mol
exact_mass: 376.25733687 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 26
topological_polar_surface_area: 61.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: In chemistry, cryptands are a family of synthetic, bicyclic and polycyclic,  multidentate ligands for a variety of cations. The Nobel Prize for Chemistry in 1987 was given to Donald J. Cram, Jean-Marie Lehn, and Charles J. Pedersen for their efforts in discovering and determining uses of cryptands and crown ethers, thus launching the now flourishing field of supramolecular chemistry. The term cryptand implies that this ligand binds substrates in a crypt, interring the guest as in a burial. These molecules are three-dimensional analogues of crown ethers but are more selective and strong as complexes for the guest ions. The resulting complexes are lipophilic.
Compound: Dotriacontanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: QOEHNLSDMADWEF-UHFFFAOYSA-N
Synonyms: Dotriacontanol, 1-Dotriacontanol, dotriacontan-1-ol, UNII-82J5YYF71H, 82J5YYF71H, NSC-53834, CHEBI:77414, DTXSID10873227, NSC 53834, RefChem:135713, DTXCID60820827, 79554-32-8, 6624-79-9, n-Dotriacontanol, 1-dotriacontanol;Laccerol, dotriacontyl alcohol, NSC53834, SCHEMBL15716, orb1984099, SCHEMBL18429727, SCHEMBL27160620, QOEHNLSDMADWEF-UHFFFAOYSA-N, GAA62479, HY-N9976, LMFA05000458, MFCD16619578, AKOS028108599, DB-312106, CS-0227077, Q4545776
Theoretical properties:
molecular_formula: C32H66O
molecular_weight: 466.9 g/mol
exact_mass: 466.511366725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 30
heavy_atom_count: 33
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dotriacontan-1-ol is an ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as a plant metabolite. It derives from a hydride of a dotriacontane.
chebi: An ultra-long-chain primary fatty alcohol that is dotriacontane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group.
wikipedia: 1-Dotriacontanol is a fatty alcohol with 32 carbon atoms.  It has been found in Prosopis glandulosa and Euphorbia granulata.
Compound: 1-Nonacosanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: PKBSGDQYUYBUDY-UHFFFAOYSA-N
Synonyms: 1-Nonacosanol, Nonacosanol, 6624-76-6, UNII-KE2MXY103L, KE2MXY103L, n-nonacosanol, NONACOSANYL ALCOHOL, NSC 53831, NSC-53831, DTXSID40216446, RefChem:76625, DTXCID40138937, nonacosan-1-ol, NSC53831, SCHEMBL16265, SCHEMBL1609522, SCHEMBL4756812, SCHEMBL4756817, C29H60O, PKBSGDQYUYBUDY-UHFFFAOYSA-N, GAA62476, LMFA05000457, SBB061616, AKOS024391052, ST51047623, Q4545798
Theoretical properties:
molecular_formula: C29H60O
molecular_weight: 424.8 g/mol
exact_mass: 424.464416533 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 27
heavy_atom_count: 30
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-Nonacosanol is a straight-chain aliphatic 29-carbon primary fatty alcohol. It is found in a variety of plants including sisal (Agave sisalana).
Compound: 1-Heptacosanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: ULCZGKYHRYJXAU-UHFFFAOYSA-N
Synonyms: 1-Heptacosanol, Heptacosanol, heptacosan-1-ol, Heptacosanol (VAN), n-heptacosanol, UNII-VO02AJN4KP, VO02AJN4KP, EINECS 217-906-9, NSC 53829, NSC-53829, CHEBI:133981, DTXSID20173861, RefChem:75844, 1-Heptacosanol (8CI), 1-Heptacosanol (8CI)(9CI), DTXCID0096352, ULCZGKYHRYJXAU-UHFFFAOYSA-N, 2004-39-9, MFCD00057822, C27H56O, 1-Heptacosanol, >=98%, SCHEMBL15346, orb1683984, SCHEMBL1421403, SCHEMBL4755737, SCHEMBL4755740, HY-N8574, NSC53829, LMFA05000456, AKOS040760882, CS-0148639, NS00026507, G87019, Q4545780
Theoretical properties:
molecular_formula: C27H56O
molecular_weight: 396.7 g/mol
exact_mass: 396.433116406 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 25
heavy_atom_count: 28
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Heptacosan-1-ol is a very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has a role as a marine metabolite, a plant metabolite and an algal metabolite.
chebi: A very long-chain primary fatty alcohol that is heptacosane in which one of the terminal methyl hydrogens has been replaced by a hydroxy group.
wikipedia: 1-Heptacosanol is a fatty alcohol.
Compound: 1-Hexacosanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: IRHTZOCLLONTOC-UHFFFAOYSA-N
Synonyms: 1-Hexacosanol, 506-52-5, Hexacosan-1-ol, CERYL ALCOHOL, n-Hexacosanol, Hexacosyl alcohol, Cerylic alcohol, M7SD300NNB, DTXSID3027162, NSC-4058, CHEBI:28415, RefChem:25806, DTXCID507162, 208-044-4, Hexacosanol, MFCD00002940, NSC4058, 1-Hexacosanol 10 microg/mL in Methyl-tert-butyl ether, UNII-M7SD300NNB, Cerylalkohol, C26H54O, NSC 4058, EINECS 208-044-4, 1-hexacosanol [M+H]+, 1-Hexacosanol (>90%), SCHEMBL15830, HEXACOSANOL [USP-RS], orb1296997, SCHEMBL1612066, SCHEMBL4755732, SCHEMBL4755734, LMFA05000002, AKOS015839859, EBC-615927, HY-W127493, 1-Hexacosanol, >=97% (capillary GC), TS-10157, 1-Hexacosanol, synthetic, >=97.0% (GC), CS-0185721, H0342, NS00019402, ST45022110, C08381, T72543, F828253, Q4545790, HEXACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC], Hexacosanol, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C26H54O
molecular_weight: 382.7 g/mol
exact_mass: 382.417466342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 24
heavy_atom_count: 27
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hexacosan-1-ol is a very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has a role as an insecticide and a plant metabolite. It is a very long-chain primary fatty alcohol and a hexacosanol.
chebi: A very long-chain primary fatty alcohol that is hexacosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group.
wikipedia: 1-Hexacosanol , also known as ceryl alcohol, is a saturated primary fatty alcohol with a carbon chain length of 26 that is a white waxy solid at room temperature. It is freely soluble in chloroform and insoluble in water. It occurs naturally in the epicuticular wax and plant cuticle of many plant species.
Compound: 1-Tetracosanol
SMILES: OCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: TYWMIZZBOVGFOV-UHFFFAOYSA-N
Synonyms: 1-Tetracosanol, 506-51-4, LIGNOCERYL ALCOHOL, Tetracosan-1-ol, Lignocerol, n-Tetracosanol, Tetracosyl alcohol, Lignoceric alcohol, n-Tetracosanol-1, HSDB 5674, UNII-2N0PI37IOC, EINECS 208-043-9, 2N0PI37IOC, NSC 93768, NSC-93768, DTXSID8027161, CHEBI:77413, EC 208-043-9, RefChem:25873, DTXCID107161, TETRACOSANOL (CONSTITUENT OF SAW PALMETTO), 208-043-9, Tetracosanol, MFCD00042662, 1-Tetracosanol 10 microg/mL in Methyl-tert-butyl ether, A1EM1, SCHEMBL17228, orb1296995, SCHEMBL1610834, SCHEMBL4756477, SCHEMBL4756480, LIGNOCERYL ALCOHOL [HSDB], NSC93768, LMFA05000222, AKOS015839851, EBC-617702, HY-W127492, AS-56560, BP-41337, SY052177, Lignoceryl alcohol, >=99% (capillary GC), CS-0185720, NS00007752, T72542, Q2806593, TETRACOSANOL (CONSTITUENT OF SAW PALMETTO) [DSC]
Theoretical properties:
molecular_formula: C24H50O
molecular_weight: 354.7 g/mol
exact_mass: 354.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 22
heavy_atom_count: 25
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 210 °C at 0.4 mm Hg
melting_point: 77 °C
density: Waxy consistency ... lower specific density than water ... odorless except for traces of impurities such as carbonyl compounds and hydrocarbons, which are usually present. ... /Tetradecanol and higher alcohols/
Descriptions:
pubchem: Tetracosan-1-ol is a very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (Oenothera biennis), pitaya fruits (Hylocereus polyrhizus and Hylocereus undatus), and the flowers of Arabian jasmine ( Jasminum sambac). It has a role as a vulnerary and a plant metabolite. It is a very long-chain primary fatty alcohol and a tetracosanol.
chebi: A very long-chain primary fatty alcohol that is tetracosane in which a hydrogen attached to one of the terminal carbons is replaced by a hydroxy group. It has been isolated from a variety of plants, including grape seeds, evening primrose (<em>Oenothera biennis</em>), pitaya fruits (<em>Hylocereus polyrhizus</em> and <em>Hylocereus undatus</em>), and the flowers of Arabian jasmine (<em> Jasminum sambac</em>).
wikipedia: 1-Tetracosanol (lignoceryl alcohol) is a fatty alcohol containing 24 carbon atoms, usually derived from the fatty acid lignoceric acid.
Compound: Tetratriacontanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: UTGPYHWDXYRYGT-UHFFFAOYSA-N
Synonyms: Tetratriacontanoic acid, Geddic acid, Gheddic acid, 38232-04-1, n-tetratriacontanoic acid, VE67QZ85C0, C34:0, CHEBI:76216, DTXSID00191624, RefChem:1099754, DTXCID40114115, UNII-VE67QZ85C0, Ghedoic acid, SCHEMBL135988, LMFA01010034, FA 34:0, Q2823321
Theoretical properties:
molecular_formula: C34H68O2
molecular_weight: 508.9 g/mol
exact_mass: 508.52193141 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 32
heavy_atom_count: 36
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetratriacontanoic acid is a straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is an ultra-long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a tetratriacontanoate.
chebi: A straight-chain saturated fatty acid that is tetratriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid.
wikipedia: Geddic acid, or tetratriacontanoic acid, is a 34-carbon-long carboxylic acid and saturated fatty acid. It occurs in cotton, carnauba, candelilla wax, and in ghedda wax (wild beeswax), from which its common name is derived.
Compound: Nimorazole
SMILES: O=[N+]([O-])c1n(cnc1)CCN2CCOCC2
InChIKey: MDJFHRLTPRPZLY-UHFFFAOYSA-N
Synonyms: Nimorazole, 6506-37-2, Naxogin, Nitrimidazine, Nimorazol, 4-(2-(5-Nitro-1H-imidazol-1-yl)ethyl)morpholine, Nimorazolo, 4-[2-(5-Nitroimidazol-1-yl)ethyl]morpholine, Nimorazolum, K-1900, Morpholine, 4-[2-(5-nitro-1H-imidazol-1-yl)ethyl]-, DTXSID1057795, K 1900, 4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine, 4-(2-(5-Nitroimidazol-1-yl)ethyl)morpholine, NSC-107524, 469ULX0H4G, Morpholine, 4-(2-(5-nitro-1H-imidazol-1-yl)ethyl)-, DTXCID2031584, Naxogin 500, RefChem:165953, K1900, P01AB06, 229-394-4, Nulogyl, Esclama, Naxofem, Acterol, Acterol forte, Sirledi, N-2-Morpholinoethyl-5-nitroimidazole, 1-(2-N-Morpholinylethyl)-5-nitroimidazole, NSC 107524, MFCD00866796, MLS002703984, Morpholine, 4-(2-(5-nitroimidazol-1-yl)ethyl)-, Nimorazole (INN), NIMORAZOLE [INN], 1-(.beta.-Morpholinoethyl)-5-nitroimidazole, Morpholine, 4-[2-(5-nitroimidazol-1-yl)ethyl]-, Nimorazolo [DCIT], Nimorazol [INN-Spanish], Nimorazolum [INN-Latin], 1-(beta-Morpholinoethyl)-5-nitroimidazole, 1-(N-p-Ethylmorpholine)-5-nitroimidazole, Nimorazole [INN:BAN], EINECS 229-394-4, 4-(2-(5-Nitroimidazol-1-yl)ethyl)-morpholine, BRN 0533758, UNII-469ULX0H4G, Nimorazole?, Naxogin (TN), Nimorazole (Standard), NIMORAZOLE [MI], NIMORAZOLE [MART.], NIMORAZOLE [WHO-DD], SCHEMBL21836, CHEMBL435966, orb1306650, orb3025272, MSK5558, CHEBI:134929, GLXC-05724, HMS5085C20, GAA50637, Tox21_113897, HY-16349R, MSK5558-100M, NSC107524, s6411, AKOS022174968, DB12172, NCGC00261977-01, AC-35227, AS-31120, DA-21636, HY-16349, SMR001570693, CAS-6506-37-2, WLN: T6N DOTJ A2- AT5N CNJ ENW, Nimorazole Solution in Methanol, 100ug/mL, NS00006047, D07352, Q7037737, 4-[2-(5-Nitro-1H-imidazol-1-yl)ethyl]morpholine #, BRD-K79145628-001-05-5
Theoretical properties:
molecular_formula: C9H14N4O3
molecular_weight: 226.23 g/mol
exact_mass: 226.10659032 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 76.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nimorazole is a member of imidazoles and a C-nitro compound.
chembl: NIMORAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Nimorazole (INN) is a nitroimidazole anti-infective. It is also being investigated for the treatment of head and neck cancer.