JAZL/ChemGist-CHON huggingface dataset:
Compound: m-Tyramine
SMILES: Oc1cc(ccc1)CCN
InChIKey: GHFGJTVYMNRGBY-UHFFFAOYSA-N
Synonyms: m-Tyramine, 3-(2-AMINOETHYL)PHENOL, 588-05-6, 3-Tyramine, meta-Tyramine, 2-(3-HYDROXYPHENYL)ETHYLAMINE, 3-Hydroxyphenylethylamine, Phenol, 3-(2-aminoethyl)-, m-Hydroxyphenethylamine, K1OA38R0EZ, DTXSID50207522, CHEBI:89626, RefChem:154898, DTXCID00130013, 3-(2-Amino-ethyl)-phenol, 3-Hydroxyphenethylamine, Metatyramine, MFCD06654561, Phenol, m-(2-aminoethyl)-, CHEMBL145584, UNII-K1OA38R0EZ, Spectrum_001586, SpecPlus_000940, TYRAMINE, M-, Spectrum5_001880, 3-(2-aminoethyl)-phenol, Biomol-NT_000076, SCHEMBL43719, KBioSS_002066, DivK1c_007036, BPBio1_001396, orb1992792, SCHEMBL2642831, SCHEMBL5740471, SCHEMBL9212628, METATYRAMINE HYDROCHLORIDE, SCHEMBL29465557, KBio1_001980, KBio2_002066, KBio2_004634, KBio2_007202, BDBM50020502, SBB071669, 2-(3-Hydroxy-phenyl)-ethyl-ammonium, 3-(2-aminoethyl)phenol,hydrochloride, AKOS000153827, SB37807, 3-(2-Amino-ethyl)-phenol, AldrichCPR, benzene, 1-(2-aminoethyl)-3-hydroxy-, NCGC00163167-01, NCGC00163167-02, AS-35809, ST079289, HY-113356, CS-0062283, EN300-145171, F301496, Q6553277, BRD-K26842203-001-01-3
Theoretical properties:
molecular_formula: C8H11NO
molecular_weight: 137.18 g/mol
exact_mass: 137.084063974 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: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 164 - 165 °C
solubility: 10.4 mg/mL at 15 °C
Descriptions:
pubchem: M-tyramine is a primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3. It has a role as a neurotransmitter and a human urinary metabolite. It is a member of tyramines and a primary amino compound. It is a conjugate base of a m-tyraminium.
chebi: A primary amino compound that is 2-phenylethanamine substituted by a hydroxy group at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tyramine ( TY-rə-meen) (also spelled tyramin), also known under several other names, is a naturally occurring trace amine derived from the amino acid tyrosine. Tyramine acts as a catecholamine releasing agent. Notably, it is unable to cross the blood-brain barrier, resulting in only non-psychoactive peripheral sympathomimetic effects following ingestion. A hypertensive crisis can result, however, from ingestion of tyramine-rich foods in conjunction with the use of monoamine oxidase inhibitors (MAOIs).
Compound: 10206-89-0
SMILES: NC12CCC(c3ccccc3)(CC1)CC2
InChIKey: JXMVQBDHMBOHDH-UHFFFAOYSA-N
Synonyms: 10206-89-0, 4-Phenylbicyclo[2.2.2]Octan-1-amine, Exp 561, Exp561, Bicyclo(2.2.2)octan-1-amine, 4-phenyl-, 1-Amino-4-phenylbicyclo(2.2.2)octane, 1P958G9T1V, 4-Phenylbicyclo(2.2.2)octan-1-amine, EXP-561, DTXSID20144571, Bicyclo[2.2.2]octan-1-amine, 4-phenyl-, RefChem:912784, DTXCID4067062, 6S9H885MKF, Bicyclo(2.2.2)octan-1-amine, 4-phenyl-, hydrochloride, Bicyclo(2.2.2)octan-1-amine, 4-phenyl-, hydrochloride (1:1), CHEMBL288524, 4-Phenyl-bicyclo[2.2.2]oct-1-ylamine, UNII-1P958G9T1V, (4-phenyl-1-bicyclo[2.2.2]octanyl)azanium chloride, SCHEMBL11046911, JXMVQBDHMBOHDH-UHFFFAOYSA-N, BDBM50022781, 1-amino-4-phenylbicyclo[2,2,2]octane, 4-Phenylbicyclo[2.2.2]oct-1-ylamine #, (EXP-561)4-Phenyl-bicyclo[2.2.2]oct-1-ylamine, Q5324704
Theoretical properties:
molecular_formula: C14H19N
molecular_weight: 201.31 g/mol
exact_mass: 201.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 26 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: EXP-561 is an investigational drug that acts as an inhibitor of the reuptake of serotonin, dopamine, and norepinephrine. It was developed in the 1960s by Du Pont and was suggested as a potential antidepressant but failed in trials and was never marketed.
SAR simplification in the molecular structure leads to a compound called 4-Phenylcyclohexylamine [19992-45-1].
Compound: CP-39,332
SMILES: N(C1Cc2c(cccc2)C(C1)c3ccccc3)C
InChIKey: HLOCJJORRHQDKS-UHFFFAOYSA-N
Synonyms: CP-39,332, R0YEK8P3H4, N-Methyl-4-phenyl-1,2,3,4-tetrahydronaphthalen-2-amine, 61764-60-1, UNII-R0YEK8P3H4, CP-39332, CHEMBL104444, 2-Naphthalenamine, 1,2,3,4-tetrahydro-N-methyl-4-phenyl-, SCHEMBL23780653, SCHEMBL29462272, DTXSID20576434, BDBM50422040, DB09193, Q5013575, N-Methyl-4-phenyl-1,2,3,4-tetrahydro-2-naphthalenamine
Theoretical properties:
molecular_formula: C17H19N
molecular_weight: 237.34 g/mol
exact_mass: 237.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 12 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: CP-39,332 is a drug which acts as a serotonin-norepinephrine reuptake inhibitor. Tametraline (1R,4S-), CP-24,442 (1S,4R-), CP-22,185 (cis-), and CP-22,186 (trans-) are stereoisomers of the compound and show varying effects on monoamine reuptake. None of them were ever marketed.
SMILES: O(c1cc=2c(=NC(C2)(N)C)cc1)C
InChIKey: RXGYDFZAUULBSM-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C10H12N2O
molecular_weight: 176.21 g/mol
exact_mass: 176.094963011 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 47.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Fezolamine
SMILES: n1n(cc(c1-c2ccccc2)-c3ccccc3)CCCN(C)C
InChIKey: NELSQLPTEWCHQW-UHFFFAOYSA-N
Synonyms: Fezolamine, 80410-36-2, Fezolamina, Fezolaminum, 1133E05F6C, DTXSID00230305, 1H-Pyrazole-1-propanamine, N,N-dimethyl-3,4-diphenyl-, RefChem:140359, DTXCID60152796, Fezolamine [INN], 3-(3,4-diphenylpyrazol-1-yl)-N,N-dimethylpropan-1-amine, Fezolaminum [Latin], Fezolamina [Spanish], UNII-1133E05F6C, SCHEMBL121816, orb1819173, CHEMBL2110688, TS-09509, HY-106079, CS-0024805, NS00123713, Q5446181, 1-(3-(DIMETHYLAMINO)PROPYL)-3,4-DIPHENYLPYRAZOLE, 3-(3,4-Diphenyl-1H-pyrazol-1-yl)-N,N-dimethylpropan-1-amine
Theoretical properties:
molecular_formula: C20H23N3
molecular_weight: 305.4 g/mol
exact_mass: 305.189197746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 23
topological_polar_surface_area: 21.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FEZOLAMINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fezolamine (Win-41,528-2) is a drug which was investigated by Sterling Drug as an antidepressant in the 1980s. The isomeric N,N-dimethyl-4,5-diphenyl-1H-pyrazole-1-propanamine was completely inactive in the primary antidepressant screens.
It acts as a serotonin, norepinephrine, and dopamine reuptake inhibitor, with 3- to 4-fold preference for the former neurotransmitter. It was found to be effective and well tolerated in clinical trials but was never marketed.
Changing the sidechain leads to an agent called ipazilide.
Compound: Ifoxetine
SMILES: O(c1c(c(ccc1)C)C)[C@@H]2[C@H](O)CNCC2
InChIKey: ZHFIAFNZGWCLHU-YPMHNXCESA-N
Synonyms: Ifoxetine, Ifoxetina, Ifoxetinum, 66208-11-5, LHH887104B, DTXSID10216397, RefChem:147736, DTXCID10138888, Ifoxetine [INN], (3R,4S)-4-(2,3-dimethylphenoxy)piperidin-3-ol, Ifoxetinum [INN-Latin], Ifoxetina [INN-Spanish], UNII-LHH887104B, IFOXETINE [MART.], SCHEMBL119624, ZHFIAFNZGWCLHU-YPMHNXCESA-N, NS00127199, (+-)-cis-4-(2,3-Xylyloxy)-3-piperidinol, (+/-)-cis-4-(2,3-xylyloxy)-3-piperidinol, cis-4-(2,3-dimethylphenoxy)-3-hydroxypiperidine, 3-Piperidinol, 4-(2,3-dimethylphenoxy)-, cis-, Q15409430
Theoretical properties:
molecular_formula: C13H19NO2
molecular_weight: 221.29 g/mol
exact_mass: 221.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ifoxetine (CGP-15,210-G) is a selective serotonin reuptake inhibitor (SSRI) which was investigated as an antidepressant in the 1980s but was never marketed. Ifoxetine selectively blocks the reuptake of serotonin in the brain supposedly without affecting it in the periphery. Supporting this claim, ifoxetine was found to be efficacious in clinical trials and was very well tolerated, producing almost no physical side effects or other complaints of significant concern.
SMILES: O=C(O)/C=C/C(=O)O.N1=C(c2c(cccc2)N(c3c1cccn3)CCCN(C)C)c4ccccc4
InChIKey: USQAILMOWHOBTK-WLHGVMLRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TAMPRAMINE FUMARATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
Compound: 2-amino-N-(2,3-dihydro-1H-inden-2-yl)acetamide
SMILES: O=C(NC1Cc2ccccc2C1)CN
InChIKey: UWPTYLJSWCCUFZ-UHFFFAOYSA-N
Synonyms: 2-amino-N-(2,3-dihydro-1H-inden-2-yl)acetamide, N-(2,3-dihydro-1H-inden-2-yl)glycinamide, 1282099-87-9, SCHEMBL1628829, 2-amino-N-indan-2-yl-acetamide, BBL032531, STL158610, AKOS005758523, CS-0339194, A1-26324, 1158777-84-4
Theoretical properties:
molecular_formula: C11H14N2O
molecular_weight: 190.24 g/mol
exact_mass: 190.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 55.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: Barbigerone
SMILES: O=c1c(-c2c(OC)cc(OC)c(c2)OC)coc3c1ccc4c3C=CC(O4)(C)C
InChIKey: OBIUGMGQVQMVSK-UHFFFAOYSA-N
Synonyms: Barbigerone, 75425-27-3, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one, 9BE3F2B4GD, DTXSID30226352, 4H,8H-Benzo(1,2-b:3,4-b')dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-, 8,8-DIMETHYL-3-(2,4,5-TRIMETHOXYPHENYL)-4H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-4-ONE, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano(2,3-f)chromen-4-one, 4H,8H-Benzo[1,2-b:3,4-b']dipyran-4-one, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-, 8,8-Dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-benzo[1,2-b:3,4-b']dipyran-4-one, RefChem:914455, DTXCID30148843, CHEMBL3311038, Barubigeron, IONCHOCARPUSONE, UNII-9BE3F2B4GD, orb1703700, SCHEMBL5094581, SCHEMBL29439362, GLXC-04883, BDBM50505210, LMPK12050076, AKOS040745595, CS-0064145, AI-899/21033063, Q4859690, 8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one, NCGC00386021-01!8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one, J6L
Theoretical properties:
molecular_formula: C23H22O6
molecular_weight: 394.4 g/mol
exact_mass: 394.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 63.2 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: Barbigerone is one of a few pyranoisoflavones among several groups of isoflavones. It was first isolated from the seed of a leguminous plant Tephrosia barbigera; hence the name "barbigerone". Members of the genus Millettia are now known to be rich in barbigerone, including M. dielsiena, M. ferruginea, M. usaramensis, and M. pachycarpa. It has also been isolated from the medicinal plant Sarcolobus globosus. Barbigerone from S. globosus is validated to have significant antioxidant property. Barbigerone exhibits profound antiplasmodial activity against the malarial parasite Plasmodium falciparum. It is also demonstrated that it has anti-cancer potential as it causes apoptosis of murine lung-cancer cells.
Compound: Piperoxan
SMILES: O1c2c(OCC1CN3CCCCC3)cccc2
InChIKey: LYKMMUBOEFYJQG-UHFFFAOYSA-N
Synonyms: Piperoxan, 59-39-2, Piperoxane, Benodaine, Piperoxano, 933F, Fourneau-933, Piperoxanum, (rs)-piperoxane, DTXSID1046269, Piperidine, 1-(1,4-benzodioxan-2-ylmethyl)-, 9ZCS27634Y, F-933, Piperidine, 1-((2,3-dihydro-1,4-benzodioxin-2-yl)methyl)-, DTXCID9026269, RefChem:174466, Fourneau 933, Piperidine,1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-, 2-Piperidinomethyl-1,4-benzodioxan, 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine, F933, 1-[(2,3-Dihydro-1,4-benzodioxin-2-yl)methyl]piperidine, CHEMBL31836, 1-((2,3-Dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperidine, 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine, NCGC00160643-01, 1,4-Benzodioxane, 2-(piperidinomethyl)-, Piperoxan [INN:BAN], Piperoxane [INN-French], Piperoxanum [INN-Latin], Piperoxano [INN-Spanish], BRN 0222516, UNII-9ZCS27634Y, LYKMMUBOEFYJQG-UHFFFAOYSA-N, 2-Piperidinomethyl-1,4-benzodioxane, PIPEROXAN [INN], PIPEROXAN [MI], Piperidinomethylbenzodioxan, 1,4-BENZODIOXAN, 2-(PIPERIDINOMETHYL)-, (+/-)-PIPEROXANE, SCHEMBL83631, 5-20-03-00452 (Beilstein Handbook Reference), SCHEMBL1873133, SCHEMBL7501915, SCHEMBL29404377, Tox21_111950, BDBM50017720, MFCD00242712, PDSP1_001101, PDSP2_001085, AKOS030227988, CAS-59-39-2, AS-70066, DB-290483, NS00114088, A10806, AQ-387/42302691, L001002, Q3389064, 1-(2,3-Dihydro-1,4-benzodioxin-2-ylmethyl)piperidine #, 1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine, 1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine(Piperoxan), PIPEROXAN1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidine, 165963-28-0
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 17
topological_polar_surface_area: 21.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIPEROXAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piperoxan, also known as benodaine, was the first antihistamine to be discovered. This compound, derived from benzodioxan, was prepared in the early 1930s by Daniel Bovet and Ernest Fourneau at the Pasteur Institute in France. Formerly investigated by Fourneau as an α-adrenergic-blocking agent, they demonstrated that it also antagonized histamine-induced bronchospasm in guinea pigs, and published their findings in 1933. Bovet went on to win the 1957 Nobel Prize in Physiology or Medicine for his contribution. One of Bovet and Fourneau's students, Anne-Marie Staub, published the first structure–activity relationship (SAR) study of antihistamines in 1939. Piperoxan and analogues themselves were not clinically useful due to the production of toxic effects in humans and were followed by phenbenzamine (Antergan) in the early 1940s, which was the first antihistamine to be marketed for medical use.
Compound: 1,4-Benzodioxane
SMILES: O1c2c(OCC1)cccc2
InChIKey: BNBQRQQYDMDJAH-UHFFFAOYSA-N
Synonyms: 1,4-Benzodioxane, 493-09-4, 1,4-BENZODIOXAN, 1,4-Benzodioxin, 2,3-dihydro-, 1,2-(Ethylenedioxy)benzene, Pyrocatechol ethylene ether, 2,3-Dihydro-1,4-benzodioxin, Ethylene o-phenylene dioxide, ZC5YP57PSW, Benzene, 1,2-(1,2-ethanediylbis(oxy))-, NSC-406705, DTXSID8075419, Benzene, 1,2-[1,2-ethanediylbis(oxy)]-, RefChem:73102, 14-BZD, DTXCID4040684, 207-775-6, 2,3-dihydrobenzo[b][1,4]dioxine, 2,3-Dihydro-1,4-benzodioxine, Benzo-1,4-dioxane, benzodioxan, 1,2-Ethylenedioxybenzene, MFCD00006821, 2,3-Dihydro-benzo[1,4]dioxine, CHEMBL19452, F9995-0068, EINECS 207-775-6, NSC 406705, AI3-05084, 1,4-Benzdioxan, 1,4-Dioxatetralin, benzo(1,4)-dioxane, UNII-ZC5YP57PSW, SCHEMBL8518, SCHEMBL11121, SCHEMBL11233, SCHEMBL20030, SCHEMBL21462, Benzo-1,4-dioxane, 97%, 2H,3H-benzo[e]1,4-dioxin, orb3026217, SCHEMBL6791411, SCHEMBL16399898, SCHEMBL29997436, 2,3-Dihydro-1,4-benzodioxine #, SMSSF-0552789, BDBM50098766, NSC406705, STL281966, AKOS000120970, CCG-336229, CS-W017762, EBC-151068, Benzene,2-[1,2-ethanediylbis(oxy)]-, AC-16416, DS-13020, FB138572, SY032893, DB-013822, B1198, NS00031889, ST51038005, EN300-17061, A10228, F236680, Q15043328, Z56869321, InChI=1/C8H8O2/c1-2-4-8-7(3-1)9-5-6-10-8/h1-4H,5-6H
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 18.5 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: The benzodioxans are a group of isomeric chemical compounds with the molecular formula C8H8O2.  There are three isomers of benzodioxan, as the second atom of oxygen of the dioxane can be in a second, third or fourth position: 1,2-dioxane, 1,3-dioxane and 1,4-dioxane, which respectively give 1,2-benzodioxan, 1,3-benzodioxan and 1,4-benzodioxan.
Compound: Aloracetam
SMILES: O=C(NCCn1c(c(C=O)cc1C)C)C
InChIKey: ZUQSGZULKDDMEW-UHFFFAOYSA-N
Synonyms: Aloracetam, 119610-26-3, U0RKZ75D0T, DTXSID10152524, N-(2-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl)acetamide, N-[2-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)ethyl]acetamide, aloracetamum, RefChem:1090925, DTXCID6075015, Aloracetam [INN], N-[2-(3-formyl-2,5-dimethylpyrrol-1-yl)ethyl]acetamide, N-(2-(3-Formyl-2,5-dimethylpyrrol-1-yl)ethyl)acetamide, UNII-U0RKZ75D0T, SCHEMBL194874, CHEMBL2104637, ZUQSGZULKDDMEW-UHFFFAOYSA-N, MFCD00868042, AKOS027326036, NS00127355, Q4734637, 1-(2-acetylaminoethyl)-2,5-dimethylpyrrole-3-aldehyde, N-(2-(3-formyl-2,5-dimethyl-1H-pyrrolyl)ethyl)acetamide
Theoretical properties:
molecular_formula: C11H16N2O2
molecular_weight: 208.26 g/mol
exact_mass: 208.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 51.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALORACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aloracetam (INN) is a drug described as a nootropic which is closely related to, but technically not of (as it lacks a pyrrolidone ring), the racetam family of compounds. It was studied by Aventis for the treatment of Alzheimer's disease, but was never marketed.
Compound: Phellodendrine
SMILES: O(c1c(O)cc2C[C@H]3c4c(cc(OC)c(c4)O)CC[N@+]3(Cc2c1)C)C
InChIKey: RBBVPNQTBKHOEQ-KKSFZXQISA-O
Synonyms: Phellodendrine, 6873-13-8, Phallodendrin, (-)-Phellodendrine, AR68S526RB, (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol, DTXSID50218855, pellodendrine, (7S,13aS)-3,10-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-2,11-diol, RefChem:172564, DTXCID00141346, OB-5 Compound, UNII-AR68S526RB, 6H-Dibenzo(a,g)quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S-cis)-, N-Methylcoreximine, SCHEMBL309711, orb1300237, SCHEMBL29381829, CHEBI:80886, MSK1625, HY-N0427, AKOS030573404, FP73850, CS-0008950, C17046, PhellodendrineDISCONTINUED. Please see P294565, Q7181238, (7S,13aS)-2,11-Dihydroxy-3,10-dimethoxy-7-methyl-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinolin-7-ium, (7S,13aS)-5,8,13,13a-Tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-6H-dibenzo[a,g]quinolizinium, 6H-Dibenzo[a,g]quinolizinium, 5,8,13,13a-tetrahydro-2,11-dihydroxy-3,10-dimethoxy-7-methyl-, (7S,13aS)-
Theoretical properties:
molecular_formula: C20H24NO4+
molecular_weight: 342.4 g/mol
exact_mass: 342.17053325 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phellodendrine is an alkaloid.
wikipedia: Phellodendrine is an alkaloid isolated originally from Phellodendron amurense (Rutaceae).