JAZL/ChemGist-CHON huggingface dataset:
Compound: ALLYLAMINE
SMILES: NCC=C
InChIKey: VVJKKWFAADXIJK-UHFFFAOYSA-N
Synonyms: ALLYLAMINE, 107-11-9, 2-Propen-1-amine, Monoallylamine, 3-Aminopropene, 3-Aminopropylene, 2-Propenylamine, 2-Propenamine, 3-Amino-1-propene, Allyl Amine, DTXSID8024440, NSC-7600, 48G762T011, 3 Aminopropylene, RefChem:5527, DTXCID404440, 203-463-9, prop-2-en-1-amine, NSC 7600, 2-Propen-1-ylamine, MFCD00008199, allylamin, 1-amino-2-propene, CCRIS 4746, HSDB 2065, EINECS 203-463-9, UN2334, ailylamine, BRN 0635703, allyl-amine, N-allylarnine, N-allylamine, AI3-23214, 2-propenyl amine, UNII-48G762T011, (2-propenyl)amine, Allylamine, 98%, Allylamine, >=99%, ALLYLAMINE [MI], ALLYLAMINE [HSDB], prop-2-ene, 1-amino-, CH2=CHCH2NH2, EC 203-463-9, SCHEMBL15197, SCHEMBL30634, SCHEMBL45818, 4-04-00-01057 (Beilstein Handbook Reference), WLN: Z2U1, Allylamine;3-amino-1-propene, CHEMBL57286, SCHEMBL218130, SCHEMBL630035, 2-Propen-1-amine, homopolymer, SCHEMBL5533285, SCHEMBL13123560, SCHEMBL30629646, NSC7600, CHEBI:188938, Allylamine [UN2334]  [Poison], STR00193, BDBM50225454, STL185583, AKOS000119634, Allylamine, purum, >=98.0% (GC), EBC-613102, UN 2334, NCGC00159381-02, FP159051, A0219, NS00006698, EN300-19995, InChI=1/C3H7N/c1-2-3-4/h2H,1,3-4H, Q417414, F2190-0363, Poly(allylamine) solution - Average MW 15000 15 % aqueous solution
Theoretical properties:
molecular_formula: C3H7N
molecular_weight: 57.09 g/mol
exact_mass: 57.057849228 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 26 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: Strong ammonia odor causing sneezing and tears
boiling_point: 131 to 136 °F at 760 mmHg (EPA, 1998)
melting_point: -126 °F (NTP, 1992)
density: 0.76 at 68 °F (EPA, 1998) - Less dense than water; will float
solubility: Very soluble (NTP, 1992)
flash_point: -20 °F (EPA, 1998)
vapor_pressure: 242.0 [mmHg]
Descriptions:
pubchem: Allylamine is an alkylamine.
chembl: ALLYLAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Allylamine is an organic compound with the formula C3H5NH2.  This colorless liquid is the simplest stable unsaturated amine.
Compound: Tetrahydroharmol
SMILES: Oc1cc2[nH]c3C(NCCc3c2cc1)C
InChIKey: AZTMWIPCEFFOJD-UHFFFAOYSA-N
Synonyms: Tetrahydroharmol, DHR7GV467K, 17952-75-9, 1-Methyl-1H,2H,3H,4H,9H-pyrido(3,4-b)indol-7-ol, 2,3,4,9-Tetrahydro-1-methyl-1H-pyrido(3,4-b)indol-7-ol, 1-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-7-ol, RefChem:1059198, Harmalol, dihydro-, Tetrahydroharmol hydrochloride, UNII-DHR7GV467K, 1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-7-ol, 1H-Pyrido(3,4-b)indol-7-ol, 2,3,4,9-tetrahydro-1-methyl-, Tetrahydroharmalol hydrochloride, 1,2-Dihydroharmaline, CHEMBL14122, SCHEMBL8321957, AZTMWIPCEFFOJD-UHFFFAOYSA-N, CHEBI:191646, DTXSID101027096, NCI60_013482, 1,2,3,4-Tetrahydro-7-hydroxy-1-methyl-b-carboline, Q15427887, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-7-ol #, 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carbolin-7-ol hydrochloride, 2,3,4,9-Tetrahydro-1-methyl-1H-pyrido[3,4-b]indol-7-ol, 8CI
Theoretical properties:
molecular_formula: C12H14N2O
molecular_weight: 202.25 g/mol
exact_mass: 202.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 48.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 254 - 255 °C
Descriptions:
pubchem: Tetrahydroharmol is a harmala alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydroharmol is a bioactive β-carboline and harmala alkaloid. It acts as a reversible inhibitor of monoamine oxidase A.
Compound: Glucosepane
SMILES: O=C(O)[C@@H](N)CCCNC=1N=C2N(C[C@@H](O)[C@H](CC2N1)O)CCCC[C@H](N)C(=O)O
InChIKey: JTMICRULXGWYCN-WSOGJNRSSA-N
Synonyms: Glucosepane, Glucosepan, 66K23JT22H, 257290-23-6, DTXSID80894863, (2S)-2-Amino-6-((6R,7S)-2-(((S)-4-amino-4-carboxybutyl)amino)-6,7-dihydroxy-6,7,8,8a-tetrahydroimidazo(4,5-b)azepin-4(5H)-yl)hexanoic acid, (2S)-2-Amino-6-((6R,7S)-2-(((S)-4-amino-4-carboxybutyl)amino)-6,7-dihydroxy-6,7,8,8a-tetrahydroimidazo[4,5-b]azepin-4(5H)-yl)hexanoic acid, RefChem:906344, DTXCID601324425, (alphaS,6R,7S)-alpha-Amino-2-(((4S)-4-amino-4-carboxybutyl)amino)-6,7,8,8a-tetrahydro-6,7-dihydroxyimidazo(4,5-b)azepine-4(5H)-hexanoic acid, L-Norleucine, 6-((6R,7S)-2-(((4S)-4-amino-4-carboxybutyl)amino)-6,7,8,8a-tetrahydro-6,7-dihydroxyimidazo(4,5-b)azepin-4(5H)-yl)-, UNII-66K23JT22H, SCHEMBL22559684, SCHEMBL29364241, 6-[(6R,7S)-2-{[(4S)-4-Amino-4-carboxybutyl]amino}-6,7-dihydroxy-6,7,8,8a-tetrahydroimidazo[4,5-b]azepin-4(5H)-yl]-L-norleucine
Theoretical properties:
molecular_formula: C18H32N6O6
molecular_weight: 428.5 g/mol
exact_mass: 428.23833276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 11
heavy_atom_count: 30
topological_polar_surface_area: 207 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Glucosepane is a lysine-arginine protein cross-linking product and advanced glycation end product (AGE) derived from D-glucose. It is an irreversible, covalent cross-link product that has been found to make intermolecular and intramolecular cross-links in the collagen of the extracellular matrix (ECM) and crystallin of the eyes. Covalent protein cross-links irreversibly link proteins together in the ECM of tissues. Glucosepane is present in human tissues at levels 10 to 1000 times higher than any other cross-linking AGE, and is currently considered to be the most important cross-linking AGE.
SMILES: O=C(O)c1c(O)ccc(c1)/N=N/c2ccc(C(=O)NCCC(=O)O)cc2
InChIKey: IPOKCKJONYRRHP-FMQUCBEESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monohydroxybenzoic acid consisting of 5-aminosalicylic acid (mesalazine) linked to 4-aminobenzoyl-β-alanine <em>via</em> an azo bond.
chembl: BALSALAZIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O)c1c(O)ccc(c1)/N=N/c2cc(c(O)cc2)C(=O)O
InChIKey: QQBDLJCYGRGAKP-FOCLMDBBSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine).
chembl: OLSALAZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Dimethoxymethane
SMILES: O(COC)C
InChIKey: NKDDWNXOKDWJAK-UHFFFAOYSA-N
Synonyms: Dimethoxymethane, 109-87-5, METHYLAL, Formal, Methane, dimethoxy-, Formaldehyde dimethyl acetal, Dimethyl formal, Anesthenyl, 2,4-Dioxapentane, Methylene dimethyl ether, Bis(methoxy)methane, Methoxymethyl methyl ether, Formaldehyde methyl ketal, Metylal, Formaldehyde dimethylacetal, 7H1M4G2NUE, DTXSID1025564, CHEBI:48341, RefChem:134194, DTXCID905564, 203-714-2, Dimethoxy methane, bis(methyloxy)methane, MFCD00008495, Methylene glycol dimethylether, Metylal [Polish], Dimethylformal, Methylene Glycol Dimethyl Ether, HSDB 1820, EINECS 203-714-2, UN1234, UNII-7H1M4G2NUE, AI3-16096, CCRIS 9397, Methylenedioxydimethane, METHYLAL [HSDB], METHYLAL [MI], Dimethoxymethane 99.5%, Dimethylacetal formaldehyde, METHYLAL [WHO-DD], EC 203-714-2, SCHEMBL4641, SCHEMBL4642, SCHEMBL57907, CHEMBL15537, SCHEMBL113678, SCHEMBL387585, (CH3O)2CH2, SCHEMBL2398523, SCHEMBL8412586, MSK161529, AKOS000120977, FD34669, UN 1234, Dimethoxymethane, ReagentPlus(R), 99%, Methylal [UN1234]  [Flammable liquid], D0637, NS00003248, Formaldehyde dimethyl acetal, analytical standard, Q411496, InChI=1/C3H8O2/c1-4-3-5-2/h3H2,1-2H, F0001-0207, Formaldehyde dimethyl acetal, absolute, over molecular sieve (H2O <=0.01%), >=99.0% (GC)
Theoretical properties:
molecular_formula: C3H8O2
molecular_weight: 76.09 g/mol
exact_mass: 76.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS, CLEAR LIQUID
color: COLORLESS, CLEAR LIQUID
odor: CHLOROFORM ODOR
boiling_point: 108 °F at 760 mmHg (USCG, 1999)
melting_point: -157 °F (USCG, 1999)
density: 0.861 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: 33 % (NIOSH, 2024)
flash_point: 0 °F (USCG, 1999)
vapor_pressure: 337.08 mmHg at 70 °F (USCG, 1999)
Descriptions:
pubchem: Dimethoxymethane is an acetal that is the dimethyl acetal derivative of formaldehyde. It is a diether and an acetal. It is functionally related to a methanediol.
chebi: An  acetal that is the dimethyl acetal derivative of formaldehyde.
chembl: DIMETHOXYMETHANE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dimethoxymethane, also called methylal, is a colorless flammable liquid with a low boiling point, low viscosity and excellent dissolving power. It has a chloroform-like odor and a pungent taste.  It is the dimethyl acetal of formaldehyde. Dimethoxymethane is soluble in three parts water and miscible with most common organic solvents.
Compound: TETRAMETHYLAMMONIUM HYDROXIDE
SMILES: [OH-].[N+](C)(C)(C)C
InChIKey: WGTYBPLFGIVFAS-UHFFFAOYSA-M
Synonyms: TETRAMETHYLAMMONIUM HYDROXIDE, 75-59-2, TMAH, NMW-W, Hydroxyde de tetramethylammonium, Ammonium, tetramethyl-, hydroxide, NMD 3, Tetramethyl ammonium hydroxide, Methanaminium, N,N,N-trimethyl-, hydroxide, DTXSID3029108, 5GKP7317Q2, DTXCID309108, Methanaminium, N,N,N-trimethyl-, hydroxide (1:1), RefChem:6296, 200-882-9, TMAOH, tetramethylazanium;hydroxide, MFCD00008280, C4H13NO, Tetramethylammonium hydroxide solution, Tetramethylammonium Hydroxide (25% w/w solution in Water), EINECS 200-882-9, UN1835, tetramethylammoniumhydroxide, N,N,N-trimethylmethanaminium hydroxide, Hydroxyde de tetramethylammonium [French], UNII-5GKP7317Q2, HSDB 8160, tetramethylammonium oxide, TMAH 10 % in water, tetramethylamonium hydroxide, EC 200-882-9, N,N,N-Trimethylmethanaminium hydroxide (1:1), tetramethylammonium;hydroxide, SCHEMBL15477, SCHEMBL504668, CHEMBL3187523, Tox21_202572, AKOS015903652, Tetramethylammonium hydroxide, 25% aq, FT47018, CAS-75-59-2, NCGC00260121-01, TETRAMETHYLAMMONIUM HYDROXIDE [MI], DB-050413, NS00078439, T1201, T1404, T1460, Tetramethylammonium hydroxide 25 wt% in Methanol, F492426, Q420868, Tetramethylammonium hydroxide, 10% aqueous solution, Tetramethylammonium hydroxide, 25% aqueous solution, Tetramethylammonium hydroxide, 25% w/w in methanol, Tetramethylammonium hydroxide [UN1835]  [Corrosive], European Pharmacopoeia Reagent Tetramethylammonium Hydroxide Solution 1L
Theoretical properties:
molecular_formula: C4H13NO
molecular_weight: 91.15 g/mol
exact_mass: 91.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: The free base is known only in solution or as a solid pentahydrate, forming colorless, deliquescent needles
color: The free base is known only in solution or as a solid pentahydrate, forming colorless, deliquescent needles
odor: Strong ammonia-like
melting_point: 63 °C
density: Specific gravity of solution approximately 1.00 at 24 °C/4 °C
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetramethylammonium hydroxide (TMAH or TMAOH) is a quaternary ammonium salt with molecular formula N(CH3)4+OH−. It is commonly encountered in form of concentrated solutions in water or methanol. TMAH in solid state and its aqueous solutions are all colorless, but may be yellowish if impure. Although TMAH has virtually no odor when pure, samples often have a strong fishy smell due to presence of trimethylamine which is a common impurity. TMAH has several diverse industrial and research applications.
Compound: SORBITAN MONOSTEARATE
SMILES: O=C(OC[C@@H](O)[C@H]1OC[C@@H]([C@H]1O)O)CCCCCCCCCCCCCCCCC
InChIKey: HVUMOYIDDBPOLL-XWVZOOPGSA-N
Synonyms: SORBITAN MONOSTEARATE, 1338-41-6, Arlacel 60, Sorbitan monooctadecanoate, Sorgen 50, Sorbitan, monostearate, Sorbitan stearate, Stearate de sorbitan, Lipsorb s, Liposorb S, Sorbitan C, Sorbitani stearas, Armotan MS, FEMA No. 3028, Sorbitan 0, Hodag SMS, Drewsorb 60, Anhydrosorbitol monostearate, Crill 3, Montane 60, Durtan 60, Newcol 60, NVZ4I0H58X, Crill K 3, Nikkol SS 30, Nonion SP 60, Nonion SP 60R, Sorbon S 60, Estearato de sorbitano, Rikemal S 250, Ionet S 60, Nissan nonion SP 60, Span 55, Emsorb 2505, Sorbitan, monooctadecanoate, INS NO.491, MS 33F, INS-491, MS 33, Stearic acid, monoester with sorbitan, 1,4-Anhydro-D-glucitol, 6-octadecanoate, E-491, RefChem:888280, 2-(3,4-dihydroxyoxolan-2-yl)-2-hydroxyethyl octadecanoate, 215-664-9, 616-298-6, Span 60, Anhydrosorbitol stearate, Sorbitan stearate [INN], Glycomul S, Liposorb S-20, Sorbitan Monostearate (Technical Grade), NCGC00164333-01, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] octadecanoate, Spantrade mark 60, D-Glucitol, anhydro-, monooctadecanoate, Span(R) 60, 5093-91-4, UNII-NVZ4I0H58X, C24H46O6, HSDB 778, Sorbitani stearas [INN-Latin], Sorbitan monostearate [USAN:NF], Stearate de sorbitan [INN-French], EINECS 215-664-9, Estearato de sorbitan, Estearato de sorbitano [INN-Spanish], D-Glucitol, 1,4-anhydro-, 6-octadecanoate, DSSTox_CID_7396, EC 215-664-9, SCHEMBL5447, DSSTox_RID_78436, DSSTox_GSID_27396, SORBITAN STEARATE [MI], CHEMBL3186117, DTXSID70872695, CHEBI:183394, SORBITAN STEARATE [MART.], SORBITAN MONOSTEARATE [II], SORBITAN MONOSTEARATE [FCC], SORBITAN STEARATE [WHO-DD], 1,4-Anhydro-D-glucitol 6-stearate, SORBITAN MONOSTEARATE [FHFI], SORBITAN MONOSTEARATE [HSDB], SORBITAN MONOSTEARATE [USAN], Tox21_112100, MSK162891, SORBITAN MONOSTEARATE [VANDF], AKOS040744690, HY-W129593, MS54861, SORBITAN STEARATE [EP MONOGRAPH], 1,4-Anhydro-6-O-octadecanoyl-D-glucitol, CAS-1338-41-6, CS-0187722, S0062, F987522, Q907898, Sorbitan monostearate, meets FCC analytical specifications, [(2R)-2-[(2R,3R,4S)-3,4-dihydroxytetrahydrofuran-2-yl]-2-hydroxy-ethyl] octadecanoate
Theoretical properties:
molecular_formula: C24H46O6
molecular_weight: 430.6 g/mol
exact_mass: 430.32943918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 20
heavy_atom_count: 30
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White to tan waxy solid
color: White to tan waxy solid
odor: SLIGHT ODOR
melting_point: 49-65 °C
density: 1.0 @ 25 °C
solubility: Soluble in ethanol, isopropanol, mineral oil, and vegetable oil.
Descriptions:
pubchem: Sorbitan monostearate is a fatty acid ester.
chembl: SORBITAN MONOSTEARATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Sorbitan monostearate is an ester of sorbitan (a sorbitol derivative) and stearic acid and is sometimes referred to as a synthetic wax.
Compound: Ampalex
SMILES: O=C(N1CCCCC1)c2cc3nccnc3cc2
InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-N
Synonyms: Ampalex, 154235-83-3, CX516, 1-(6-Quinoxalinylcarbonyl)piperidine, BDP-12, 1-(quinoxalin-6-ylcarbonyl)piperidine, CX 516, Piperidine, 1-(6-quinoxalinylcarbonyl)-, 1-piperidyl(quinoxalin-6-yl)methanone, Z5QU38B4V9, DTXSID70165574, 6-((piperidin-1-yl)carbonyl)quinoxaline, 6-[(piperidin-1-yl)carbonyl]quinoxaline, RefChem:580099, DTXCID3088065, piperidin-1-yl(quinoxalin-6-yl)methanone, CX-516, BDP 12, MFCD00943201, 173047-75-1, CHEMBL136800, 1-(quinoxalin-6-ylcarbonyl)-piperidine, 6-(piperidine-1-carbonyl)quinoxaline, piperidin-1-yl-quinoxalin-6-ylmethanone, UNII-Z5QU38B4V9, SPD-420, 1-Piperidinyl-6-quinoxalinylmethanone, BDP-12(Ampalex)?, Ampalex (CX-516), AMPALEX, CX-516, SCHEMBL194605, GTPL4165, orb1307268, Ampalex i(1/4)OECX-516, SCHEMBL20456888, SCHEMBL31660971, CHEBI:34605, EX-A265, ANDGGVOPIJEHOF-UHFFFAOYSA-N, HMS5086A10, LBC65321, BDBM50094009, AKOS008927689, 1-Piperidinyl-6-quinoxalinyl-methanone, DB06247, DS-1548, EBC-202021, FS-3368, NCGC00371146-01, CX516, >=98% (HPLC), DA-61028, HY-10933, Piperidin-1-yl-quinoxalin-6-yl-methanone, SY110536, (Piperidin-1-yl)(quinoxalin-6-yl)methanone, NS00068124, VU0430675-1, Q5014875, BRD-K24771047-001-01-6, &#60;span style="color: rgb(38, 38, 38);"&#62;Ampalex&#60;/span&#62;, CX5
Theoretical properties:
molecular_formula: C14H15N3O
molecular_weight: 241.29 g/mol
exact_mass: 241.121512110 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 18
topological_polar_surface_area: 46.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: CX-516 is a N-acylpiperidine.
chembl: CX516 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: CX-516 is an ampakine and nootropic that acts as an AMPA receptor positive allosteric modulator and had been undergoing development by a collaboration between Cortex, Shire, and Servier. It was studied as a potential treatment for Alzheimer's disease under the brand name Ampalex, and was also being examined as a treatment for ADHD.
CX-516 was the first ampakine compound developed by Cortex and while it showed good in vitro activity and positive results in animal tests, the human trials proved disappointing due mainly to low potency and short half-life. However, CX-516 is still widely used in animal research into the ampakine drugs and is the standard reference compound that newer, more potent drugs of this class such as farampator and CX-717 are compared to.
SMILES: O(CCO)CC
InChIKey: ZNQVEEAIQZEUHB-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A  hydroxyether that is the  ethyl ether derivative of ethylene glycol.
chembl: 2-ETHOXYETHANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1/C(=C/c2ccc(C)cc2)/C3CCC1(C3(C)C)C
InChIKey: HEOCBCNFKCOKBX-SDNWHVSQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: ENZACAMENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: cyclododeca-1,5,9-triene
SMILES: C1=CCCC=CCCC=CCC1
InChIKey: ZOLLIQAKMYWTBR-UHFFFAOYSA-N
Synonyms: cyclododeca-1,5,9-triene, 1,5,9-CYCLODODECATRIENE, 4904-61-4, DTXSID8027581, 6Q5S1IRJ4Q, DTXCID5065308, NSC-72433, c-CDDT, RefChem:417080, 225-533-8, MFCD00063609, NCIOpen2_000351, SCHEMBL80406, SCHEMBL1112352, SCHEMBL1540885, AKOS025243567, FC165302, DB-055050, NS00006530, trans, trans, cis-Cyclododeca-1,5,9-triene
Theoretical properties:
molecular_formula: C12H18
molecular_weight: 162.27 g/mol
exact_mass: 162.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless
color: Colorless
odor: Terpene-like odor
boiling_point: 447.8 °F at 760 mmHg (USCG, 1999)
melting_point: -0.4 °F (USCG, 1999)
density: 0.8925 (USCG, 1999) - Less dense than water; will float
flash_point: 160 °F (USCG, 1999)
vapor_pressure: 0.08 [mmHg]
Descriptions:
wikipedia: Cyclododecatrienes are cyclic trienes with the formula C12H18. Four isomers are known for 1,5,9-cyclododecatriene.  The trans,trans,cis-isomer is a precursor in the production of nylon-12.
Compound: RefChem:1092682
SMILES: O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)C(O)c3ccccc3
InChIKey: ZTVIKZXZYLEVOL-MCOXGKPRSA-N
Synonyms: RefChem:1092682, Npc13206, HOMATROPINE, 87-00-3, Homatropin, DL-HOMATROPINE, Homoatropine, Mandelyltropeine, 8QS6WCL55Z, Homotropine, Mandelytropeine, CHEBI:5747, DTXSID6044014, (1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate, 1aH,3aH-Tropan-3a-ol mandelate (ester) hydrobromide, Mandelic acid, 3d-tropanyl ester, Omatropina, Methylhomatropinum, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenylacetate, Omatropina [DCIT], 3alpha-Tropylmandelat, Tropinmandelsaeureester, NCGC00179630-03, Homatropine [INN:BAN], DL-Mandelsaeure-tropylester, UNII-8QS6WCL55Z, Tropine, mandelate (ester), s ethyl, EINECS 201-716-8, (+-)-Homatropine, BRN 0087959, HOMATROPINE [MI], Prestwick0_000062, Prestwick1_000062, Prestwick2_000062, Prestwick3_000062, Epitope ID:549280, (RS)-3alpha(1alphaH,5alphaH)-Tropanylmandelat, HOMATROPINE [VANDF], HOMATROPINE [MART.], SCHEMBL23969, BSPBio_000243, HOMATROPINE [WHO-DD], 5-21-01-00234 (Beilstein Handbook Reference), SPBio_002164, BPBio1_000269, MEGxp0_001876, CHEMBL1618018, SCHEMBL15275620, ACon1_000253, CHEBI:91858, DTXCID00809535, DTXSID00858826, ZTVIKZXZYLEVOL-DGKWVBSXSA-N, ZTVIKZXZYLEVOL-MCOXGKPRSA-N, HY-B0547, Tox21_113104, EBC-26401, AC-1301, DB11181, FS-6780, CAS-87-00-3, NCGC00179630-01, NCGC00179630-02, PD006610, 5216B, CS-0009509, NS00010367, C07814, AB00694561_08, EN300-18536062, Q1038115, BRD-A74975734-004-02-4, BRD-A74975734-004-10-7, HOMATROPINE HYDROBROMIDE IMPURITY A [EP IMPURITY], 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, mandelate (ester), HOMATROPINE METHYLBROMIDE IMPURITY B [EP IMPURITY], 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol, mandelate (ester), (1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate, (1R,3s,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate, (3-exo)-8-Methyl-8-azabicyclo[3.2.1]oct-3-yl hydroxy(phenyl)acetate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2-phenyl-acetate, Benzeneacetic acid, .alpha.-hydroxy-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, BENZENEACETIC ACID, .ALPHA.-HYDROXY-, 8-METHYL-8-AZABICYCLO(.2.1)OCT-3-YL ESTER, 16175-57-8
Theoretical properties:
molecular_formula: C16H21NO3
molecular_weight: 275.34 g/mol
exact_mass: 275.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Homatropine is a monocarboxylic acid.
chembl: HOMATROPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.