JAZL/ChemGist-CHON huggingface dataset:
Compound: Isosaccharinic acid
SMILES: O=C(O)[C@@](O)(CO)C[C@H](O)CO
InChIKey: SGOVJIDEXZEOTB-NJGYIYPDSA-N
Synonyms: Isosaccharinic acid, 1518-54-3, 2Z6W76T3BN, RefChem:149943, (2S,4S)-2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid, 3-Deoxy-2-C-(hydroxymethyl)-D-erythro-pentonic acid, D-erythro-Pentonic acid, 3-deoxy-2-C-(hydroxymethyl)-, D-gluco-Isosaccharinic acid, Glucose Impurity 1, 2,4,5-trihydroxy-2-(hydroxymethyl)pentanoic acid, SCHEMBL7149057, DTXSID10934347, .ALPHA.-ISOSACCHARINIC ACID, .ALPHA.-D-GLUCOISOSACCHARINIC ACID, 3-deoxy-2-c-hydroxymethyl-d-erythro-pentonic acid, 2-(hydroxy-methyl)-3-deoxy-d-erythro-pentonic acid, Q6086309
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": null, "chebi": null, "chembl": null, "wikipedia": "Isosaccharinic acid (ISA) is a six-carbon sugar acid which is formed by the action of calcium hydroxide on lactose and other carbohydrates. It is of interest because it may form in intermediate-level nuclear waste stores when cellulose is degraded by the calcium hydroxide in cements such as Portland cement. The calcium salt of the alpha form of ISA is very crystalline and quite insoluble in cold water, but in hot water it is soluble.\nISA is thought to form by means of a series of reactions in which calcium ions acting as lewis acids catalyze two of the three steps. The first step is likely to be a rearrangement of the reducing sugar end of the cellulose (or lactose) into a keto sugar, the second step is likely to be a reaction similar to the base catalyzed dehydration which often occurs after an aldol reaction. In this second step an alkoxide (derived from a sugar) takes the role of the hydroxide leaving group, this second step is not likely to require the lewis acidity of the calcium. The final step is a benzilic acid rearrangement from a 1,2-diketone (1,5,6-trihydroxyhexane-2,3-dione) which is formed from the carbohydrate.\nUnder acidic conditions sugars tend to form furans such as furfural and 5-hydroxymethylfurfural by a series of dehydrations of the carbohydrate.\nIn acidic solutions the acid tends to form a 5-membered ring (lactone) by forming an ester between the carboxylic acid group and one of the alcohols. When treated under anhydrous conditions with acetone, an acid and a dehydration agent two of the alcohol groups can be protected as a cyclic acetone acetal thus leaving behind only one alcohol, prolonged treatment with 2,2-dimethoxypropane forms a protected form of ISA where all four of the alcohol groups are protected as acetone acetals and the carboxylic acid is in the form of the methyl ester. These protected forms of ISA have been used as a starting material for chiral organic compounds anthracyclines."}
Compound: COELENTERAMIDE
SMILES: O=C1C=CC(=C2NC(=C(NC(=O)Cc3ccc(O)cc3)N=C2)Cc4ccccc4)C=C1
InChIKey: JIAUJOOGSKJAFH-UHFFFAOYSA-N
Synonyms: COELENTERAMIDE, 50611-86-4, N-[3-BENZYL-5-(4-HYDROXYPHENYL)PYRAZIN-2-YL]-2-(4-HYDROXYPHENYL)ACETAMIDE, S5MSB8RF66, CHEBI:41487, DTXSID10416113, N-(3-benzyl-5-(4-hydroxyphenyl)pyrazin-2-yl)-2-(4-hydroxyphenyl)acetamide, RefChem:127390, DTXCID901774994, CEI, 2psj, Oplophorus oxyluciferin, Oxyluciferin (oplophorus), SCHEMBL134644, orb1942073, CJIIERPDFZUYPI-UHFFFAOYSA-N, JIAUJOOGSKJAFH-UHFFFAOYSA-N, DB04049, DA-62437, HY-145385, CS-0372386, NS00070306, Q5140606, 2-(p-Hydroxyphenylacetyl)amino-3-benzyl-5-(p-hydroxyphenyl)pyrazine, 3-benzyl-5-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)acetylamino]pyrazine, 3-Benzyl-5-(4-hydroxyphenyl)-2-[[(4-hydroxyphenyl)acetyl]amino]pyrazi, 2-(4-Hydroxyphenyl)-N-(5-(4-hydroxyphenyl)-3-(phenylmethyl)pyrazin-2-yl)ethanamide, 4-Hydroxy-N-[5-(4-hydroxyphenyl)-3-(phenylmethyl)-2-pyrazinyl]benzeneacetamide, Benzeneacetamide, 4-hydroxy-N-[5-(4-hydroxyphenyl)-3-(phenylmethyl)-2-pyrazinyl]-
Theoretical properties:
molecular_formula: C25H21N3O3
molecular_weight: 411.5 g/mol
exact_mass: 411.15829154 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 95.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxidized Oplophorus luciferin is a member of pyrazines. It has a role as a member of oxidized luciferins. It is functionally related to an Oplophorus luciferin.
wikipedia: Coelenteramide is the oxidized product, or oxyluciferin, of the bioluminescent reactions in many marine organisms that use coelenterazine. It was first isolated as a blue fluorescent protein from Aequorea victoria after the animals were stimulated to emit light. Under basic conditions, the compound will break down further into coelenteramine and 4-hydroxyphenylacetic acid.
It is an aminopyrazine.
Compound: 37156-84-6
SMILES: O=C1C=CC(=C2NC(=C(N)N=C2)Cc3ccccc3)C=C1
InChIKey: XMGXGGJFFSGNJK-UHFFFAOYSA-N
Synonyms: 37156-84-6, AF-350, 2-Amino-3-benzyl-5-(p-hydroxyphenyl)pyrazine, CE63ZJ743V, DTXSID30958363, AF350, Phenol, 4-(5-amino-6-(phenylmethyl)pyrazinyl)-, Phenol, 4-[5-amino-6-(phenylmethyl)pyrazinyl]-, 4-(5-AMINO-6-(PHENYLMETHYL)-2-PYRAZINYL)PHENOL, RefChem:912211, DTXCID901766975, Coelenteramine, 4-(5-amino-6-benzylpyrazin-2-yl)phenol, 2-amino-3-benzyl-5-(4-hydroxyphenyl)pyrazine, AF 350, 4-[5-azanyl-6-(phenylmethyl)pyrazin-2-yl]phenol, Phenol,4-[5-amino-6-(phenylmethyl)-pyrazinyl]-, Etioluciferin, AETIOLUCIFERIN, 4-(5-Amino-6-benzyl-2-pyrazinyl)phenol, Etioluciferin (oplophorus), UNII-CE63ZJ743V, Oprea1_099028, SCHEMBL935274, AKOS015891395, DB-014363, F81323, AG-205/15424030, Q5140608, 2-AMINO-3-BENZYL 5-(P-HYDROXYPHENYL)PYRAZINE, Coelenteramine, Oprea1_099028, AF 350, AF-350, CID5378034, 2-Amino-3-benzyl-5-(p-hydroxyphenyl)pyrazine, Phenol, 4-(5-amino-6-(phenylmethyl)pyrazinyl)-, Phenol, 4-[5-amino-6-(phenylmethyl)pyrazinyl]-, 37156-84-6, VKB
Theoretical properties:
molecular_formula: C17H15N3O
molecular_weight: 277.32 g/mol
exact_mass: 277.121512110 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 72 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Coelenteramine is a metabolic product of the bioluminescent reactions in organisms that utilize coelenterazine. It was first isolated from Aequorea victoria along with coelenteramide after coelenterates were stimulated to emit light.
Compound: 8-OH-PBZI
SMILES: Oc1cc2c(CC[C@H]3[C@@H]2CCN3CCC)cc1
InChIKey: LJDRQPOQHHOXHM-HIFRSBDPSA-N
Synonyms: 8-OH-PBZI, cis-8-oh-pbzi, 251327-33-0, cis8-OH-PBZI hydrobromide, B8GYQ9JV5F, Lopac0_000935, CHEMBL1618335, SCHEMBL15938228, DTXSID501028808, cis-(+/-)-8-OH-PBZI hydrobromide, CCG-205016, SDCCGSBI-0050909.P002, NCGC00162237-01, NCGC00162237-02, NCGC00162237-03, Q4644279, (3aS,9bR)-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-8-ol, (3aS,9bR)-2,3,3a,4,5,9b-Hexahydro-3-propyl-1H-benz[e]indol-8-ol, (3aS,9bR)-3-Propyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indol-8-ol, 1H-Benz[e]indol-8-ol, 2,3,3a,4,5,9b-hexahydro-3-propyl-, (3aS,9bR)-
Theoretical properties:
molecular_formula: C15H21NO
molecular_weight: 231.33 g/mol
exact_mass: 231.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 23.5 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: 8-OH-PBZI is a drug used in scientific research which acts as a potent and selective agonist for the dopamine D3 receptor.
Compound: HUA9N4Y9JB
SMILES: Oc1c2-c3c4c(cc(c3)O)CCN(C4Cc2ccc1O)CCC
InChIKey: HLRBSTGXOFUEHW-UHFFFAOYSA-N
Synonyms: HUA9N4Y9JB, 2,10,11-trihydroxy-n-propylnoraporphine, 586391-22-2, RefChem:1058800, 2-OH-NPA, (A+-)-, 6-Propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,10,11-triol, 2-OH-Npa, (+/-)-, UNII-HUA9N4Y9JB, 2,10,11-Trihydroxy-n-propylnoraporphine, (+/-)-, 5,6,6a,7-Tetrahydro-6-propyl-4H-dibenzo(de,g)quinoline-2,10,11-triol, 4H-Dibenzo(de,g)quinoline-2,10,11-triol, 5,6,6a,7-tetrahydro-6-propyl-, SCHEMBL1325958, SCHEMBL29380552, NCGC00162160-01, NCGC00162160-02, PD092282, (-)2,10,11-trihydroxy-N-n-propylnoraporphine
Theoretical properties:
molecular_formula: C19H21NO3
molecular_weight: 311.4 g/mol
exact_mass: 311.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 63.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: RefChem:910565
SMILES: O1c2c(cc(O)cc2)C3OCCN(C3C1)CCC
InChIKey: YOILXOMTHPUMRG-UHFFFAOYSA-N
Synonyms: RefChem:910565, 3,4,4a,10b-tetrahydro-4-propyl-2H,5H-(1)benzopyrano(4,3-b)-1,4-oxazin-9-ol, (+)-, 123594-64-9, 4-propyl-3,4,4a,10b-tetrahydro-2h,5h-chromeno[4,3-b][1,4]oxazin-9-ol, 315209-11-1, PD-128907, 3,4,4a,10b-Tetrahydro-4-propyl-2H,5H-(1)benzopyrano(4,3-b)-1,4-oxazin-9-ol, PD-128907;PD128907, 4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol, CHEMBL1626274, DTXSID30874574, YEA59464, SB19529, (A+/-)-PD 128,907 hydrochloride, L000469, 4-Propyl-3,4,4a,10b-tetrahydro-2H,5H-[1]benzopyrano[4,3-b][1,4]oxazin-9-ol
Theoretical properties:
molecular_formula: C14H19NO3
molecular_weight: 249.30 g/mol
exact_mass: 249.13649347 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 41.9 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.
Compound: 3-AMINOPYRIDINE
SMILES: n1cc(N)ccc1
InChIKey: CUYKNJBYIJFRCU-UHFFFAOYSA-N
Synonyms: 3-AMINOPYRIDINE, 462-08-8, 3-Pyridinamine, m-Aminopyridine, beta-Aminopyridine, UN2671, DTXSID9047461, 69JE8P2L84, NSC-15040, DTXCID7027461, UN-2671, RefChem:911164, 207-322-2, pyridin-3-amine, 3-Pyridylamine, Amino-3 pyridine, Pyridine, 3-amino-, 3-amino pyridine, pyridin-3-ylamine, .beta.-Aminopyridine, 3-Pyridinylamine, MFCD00006400, pyridin-3-yl-amine, CHEMBL25541, CAS-462-08-8, 5-AMINOPYRIDINE, EINECS 207-322-2, NSC 15040, BRN 0105692, UNII-69JE8P2L84, 3-aminopryidine, 3-aminopyridin, AI3-52546, 3-amino-pyridin, 3-Amino pyridin, 3-pyridine amine, pyridine-3-amine, 3-Amino-pyridine, pyridine-3-ylamine, pyridin-3-yl amine, 3-Aminopyridine, 99%, 3AP, WLN: T6NJ CZ, SCHEMBL19628, 5-22-09-00003 (Beilstein Handbook Reference), SCHEMBL131010, SCHEMBL334083, SCHEMBL335021, orb3026033, SCHEMBL1397535, SCHEMBL2067345, SCHEMBL9111303, SCHEMBL29455057, .BETA.-AMINOPYRIDINE [MI], 3-Pyridinamine; beta-Aminopyridine, NSC15040, Tox21_201650, Tox21_303451, BDBM50122005, CX1211, EBC-03048, MSK163997, SBB004395, STL163954, AKOS000119614, FA02057, PS-9358, UN 2671, m-Aminopyridine [UN2671]  [Poison], NCGC00249092-01, NCGC00257364-01, NCGC00259199-01, BP-12818, DB-028364, A0413, NS00020819, ST45255301, EN300-21243, AC-907/25014070, F003677, Q4634118, F1995-0204, Z104494800, InChI=1/C5H6N2/c6-5-2-1-3-7-4-5/h1-4H,6H
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 483.8 °F
melting_point: 147.2 °F
flash_point: 190.4 °F
vapor_pressure: 0.43 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Aminopyridine is an aminopyridine. It is a colorless solid.
SMILES: O=C(O)CCCC/C=C\CCCCCCCCC
InChIKey: NNNVXFKZMRGJPM-KHPPLWFESA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hexadecenoic acid in which the double bond is located at position 6 (the <i>Z</i>-geoisomer). A major component of human sebaceous lipids that is involved in skin self-sterilisation and atopic dermatitis amelioration.
Compound: Dyspropterin
SMILES: O=c1nc([nH]c2c1NC(C(=O)C(=O)C)CN2)N
InChIKey: WBJZXBUVECZHCE-UHFFFAOYSA-N
Synonyms: Dyspropterin, 89687-39-8, 6-pyruvoyltetrahydropterin, 6-Pyruvoyl-tetrahydropterin, 6-(1,2-Dioxopropyl)-5,6,7,8-tetrahydropterin, M99D3F9HQF, Pyruvoyl-H4-pterin, CHEBI:17804, DTXSID601028813, 1-(2-amino-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione, 1-(2-AMINO-4-OXO-5,6,7,8-TETRAHYDRO-3H-PTERIDIN-6-YL)PROPANE-1,2-DIONE, 1,2-Propanedione, 1-(2-amino-1,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-, RefChem:136100, DTXCID201514432, 6-Pyruvoyl tetrahydropteridine, 6-pyruvoyl-5,6,7,8-tetrahydropterin, 1-(2-Amino-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl)propane-1,2-dione, UNII-M99D3F9HQF, SCHEMBL188413, SCHEMBL2510640, SCHEMBL25229900, NS00122609, C03684, Q245508, 1-(2-Amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-1,2-propanedione, 1,2-Propanedione, 1-(2-amino-3,4,5,6,7,8-hexahydro-4-oxo-6-pteridinyl)-
Theoretical properties:
molecular_formula: C9H11N5O3
molecular_weight: 237.22 g/mol
exact_mass: 237.08618923 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dyspropterin is a tetrahydropterin that is 2-amino-5,6,7,8-tetrahydropteridin-4(3H)-one substituted by a 2-oxopropanoyl group at position 6. It has a role as a metabolite, a mouse metabolite and a human metabolite. It is a member of biopterins and a tetrahydropterin.
chebi: A tetrahydropterin  that is 2-amino-5,6,7,8-tetrahydropteridin-4(3<em>H</em>)-one substituted by a 2-oxopropanoyl group at position 6.
wikipedia: Dyspropterin (6-pyruvoyltetrahydropterin, 6-PTHB) is an intermediate in tetrahydrobiopterin biosynthesis. It is the product of the enzyme 6-pyruvoyltetrahydropterin synthase and the substrate of two enzymes, 6-pyruvoyltetrahydropterin 2'-reductase and sepiapterin reductase.
Dyspropterin exists in all living organisms, ranging from bacteria to humans. Dyspropterin has been detected, but not quantified in, a few different foods, such as ducks (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make dyspropterin a potential biomarker for the consumption of these foods.
Compound: 68528-80-3
SMILES: O=C1N(OC(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(=O)CC1
InChIKey: ZWIBGKZDAWNIFC-UHFFFAOYSA-N
Synonyms: 68528-80-3, Nhs-SA, DSIS, N-Hydroxysuccinimide suberic acid ester, 1,1'-((1,8-Dioxo-1,8-octanediyl)bis(oxy))bis-2,5-pyrrolidinedione, RefChem:927205, DSS Crosslinker, bis(2,5-dioxopyrrolidin-1-yl) octanedioate, Suberic acid bis(N-hydroxysuccinimide ester), Di(N-succinimidyl) Suberate, (DSS);Disuccinimidyl suberate, C16H20N2O8, Disuccinimidyl octanedioate, MFCD00049059, Bis(2,5-dioxo-1-pyrrolidinyl) Octanedioate, 2,5-Pyrrolidinedione, 1,1'-[(1,8-dioxo-1,8-octanediyl)bis(oxy)]bis-, 1,1'-[(1,8-Dioxooctane-1,8-diyl)bis(oxy)]di(pyrrolidine-2,5-dione), 2,5-Pyrrolidinedione, 1,1'-((1,8-dioxo-1,8-octanediyl)bis(oxy))bis-, Di(N-succinimidyl)suberate, SCHEMBL37833, Disuccinimidyl Suberate, 97%, orb1308363, Di(N-succinimidyl) Octanedioate, DSS (Chemical Shape Indicator), Octanedioic acid bis-(2,5-dioxo-pyrrolidin-1-yl) ester, DTXSID70988200, CHEBI:229718, NSC340008, AKOS015915589, Suberic Acid Di(N-succinimidyl) Ester, FD52745, GS-6316, HY-W019543, NSC 340008, NSC-340008, BP-22656, DSS Crosslinker (Disuccinimidyl suberate), SY057274, Octanedioic Acid Di(N-succinimidyl) Ester, DB-055162, DB-082772, CS-0030444, D3895, NS00015115, octanedioic acid di-n-hydroxysuccinimide ester, suberic acid bis(N-hydroxy succinimide ester), H10374, F448714, Q3885907, 2, 1,1'-[(1,8-dioxo-1,8-octanediyl)bis(oxy)]bis-, 1,8-Bis(2,5-dioxo-1-pyrrolidinyl)ester octanedioic acid, Suberic acid bis(N-hydroxysuccinimide ester), >=95%, powder, 1,1'-[(1,8-dioxooctane-1,8-diyl)bis(oxy)]dipyrrolidine-2,5-dione
Theoretical properties:
molecular_formula: C16H20N2O8
molecular_weight: 368.34 g/mol
exact_mass: 368.12196560 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 26
topological_polar_surface_area: 127 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Disuccinimidyl suberate is a N-hydroxysuccinimide ester resulting from the formal condensation of the two carboxy groups of suberic acid with the hydroxy group of 1-hydroxypyrrolidine-2,5-dione. It is a noncleavable and membrane permeable crosslinker. It has a role as a cross-linking reagent. It is a diester and a N-hydroxysuccinimide ester. It is functionally related to a suberic acid.
chebi: A <em>N</em>-hydroxysuccinimide ester resulting from the formal condensation of the two carboxy groups of suberic acid with the hydroxy group of 1-hydroxypyrrolidine-2,5-dione. It is a noncleavable and membrane permeable crosslinker.
wikipedia: Union Grove is a village in Racine County, Wisconsin, United States. The population was 4,806 at the 2020 census.
Compound: 3,4-dimethoxymethamphetamine
SMILES: O(c1c(OC)ccc(c1)CC(NC)C)C
InChIKey: BUWHCARWGYFQPE-UHFFFAOYSA-N
Synonyms: 3,4-dimethoxymethamphetamine, 33236-61-2, Dimethoxymethamphetamine, Benzeneethanamine, 3,4-dimethoxy-N,alpha-dimethyl-, DYR9FZ92LL, [1-(3,4-Dimethoxyphenyl)propan-2-yl](methyl)amine, SCHEMBL8828295, CHEMBL3303399, SCHEMBL11080689, SCHEMBL30559576, DTXSID20903160, 3,4-Dimethoxy-N-methylamphetamine, N-methyl-3,4-dimethoxyamphetamine, AKOS006025917, PD048062, 3,4-Dimethoxy-N-methylamphetamine, (+/-)-, 1-(3,4-Dimethoxyphenyl)-N-methyl-2-propanamine, 1-(3,4-Dimethoxyphenyl)-N-methylpropan-2-amine, benzene, 1,2-dimethoxy-4-(2-methylamino)propyl-, Q5277309, (RS)-1-(3,4-Dimethoxyphenyl)-2-(methylamino)propane, [2-(3,4-dimethoxy-phenyl)-1-methyl-ethyl]-methyl-amine
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 30.5 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: 3,4-Dimethoxy-N-methylamphetamine (DMMA) is a psychoactive drug and research chemical of the phenethylamine and amphetamine chemical classes. It appears to act as a serotonin–norepinephrine–dopamine releasing agent (SNDRA), although it is significantly less potent than MDMA.
Compound: (+)-Conhydrine
SMILES: O[C@@H]([C@H]1NCCCC1)CC
InChIKey: VCCAAURNBULZRR-JGVFFNPUSA-N
Synonyms: (+)-Conhydrine, CONHYDRINE, alpha-Conhydrine, 495-20-5, Oxyconine, Q21EOC14Q2, (1R)-1-[(2S)-Piperidin-2-yl]propan-1-ol, DTXSID10879264, (R-(R*,S*))-alpha-Ethyl-2-piperidinemethanol, (1R)-1-((2S)-piperidin-2-yl)propan-1-ol, RefChem:127718, DTXCID301017277, 207-798-1, (+)-alpha-Conhydrine, Conhydrin, UNII-Q21EOC14Q2, EINECS 207-798-1, BRN 0080052, CONHYDRINE [MI], CONHYDRINE, (+)-, 2-Piperidinemethanol, alpha-ethyl-, (R-(R*,S*))-, orb1698536, SCHEMBL3478050, (+)-.ALPHA.-CONHYDRINE, VCCAAURNBULZRR-JGVFFNPUSA-N, AKOS040750346, AT48073, NS00042507, Q409921, (.ALPHA.R,2S)-.ALPHA.-ETHYL-2-PIPERIDINEMETHANOL, 2-PIPERIDINEMETHANOL, .ALPHA.-ETHYL-, (.ALPHA.R,2S)-
Theoretical properties:
molecular_formula: C8H17NO
molecular_weight: 143.23 g/mol
exact_mass: 143.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 32.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Conhydrine is a poisonous alkaloid found in poison hemlock (Conium maculatum) in small quantities.
Compound: Divaplon
SMILES: O=C(c1ccccc1)c2nc3nc(OC)c(c(n3c2)C)CC
InChIKey: NRJVHCSYLGLURI-UHFFFAOYSA-N
Synonyms: Divaplon, 90808-12-1, Divaplone, Divaplonum, RU-32698, 4AOV43246G, DTXSID40238269, Methanone, (6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl-, 2-benzoyl-6-ethyl-7-methoxy-5-methylimidazol(1,2-a)pyrimidine, Methanone, (6-ethyl-7-methoxy-5-methylimidazo(1,2-a)pyrimidin-2-yl)phenyl-, RefChem:135235, DTXCID10160760, Divaplon [INN], Divaplon; RU 32698;DRU32698, (6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)(phenyl)methanone, (6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)-phenylmethanone, 6-Ethyl-7-methoxy-5-methylimidazo(1,2-a)pyrimidin-2-yl phenyl ketone, Divaplone [INN-French], Divaplonum [INN-Latin], UNII-4AOV43246G, SCHEMBL678101, CHEMBL281164, orb1700715, AKOS040748262, methanone,(6-ethyl-7-methoxy-5-methylimidazo[1,2-a]pyrimidin-2-yl)phenyl-, HY-19438, TS-08506, CS-0015540, NS00123851, Q5283825
Theoretical properties:
molecular_formula: C17H17N3O2
molecular_weight: 295.34 g/mol
exact_mass: 295.132076794 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 56.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIVAPLON is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Divaplon (RU-32698) is a nonbenzodiazepine, anxiolytic and anticonvulsant drug from the imidazopyrimidine family of drugs. It acts as a partial agonist at the "benzodiazepine site" of the GABAA receptor in the brain.