JAZL/ChemGist-CHON huggingface dataset:
Compound: 2-Methoxypropene
SMILES: O(C(=C)C)C
InChIKey: YOWQWFMSQCOSBA-UHFFFAOYSA-N
Synonyms: 2-Methoxypropene, 116-11-0, 2-METHOXYPROP-1-ENE, 1-Propene, 2-methoxy-, Isopropenyl methyl ether, Methyl isopropenyl ether, Ether, isopropenyl methyl, Propene, 2-methoxy-, 15WBG0JT6B, DTXSID3051591, RefChem:474670, DTXCID7030143, 204-125-3, 2-Methoxy-1-propene, MFCD00014929, HSDB 1124, EINECS 204-125-3, UNII-15WBG0JT6B, BRN 1734635, 2-methoxypropen, 2-methoxy propene, 2-methoxy-propene, 2-Methoxyprop-1-ene; 2-Methoxypropene; Isopropenyl Methyl Ether; Methyl 1-Methylvinyl Ether; Methyl Isopropenyl Ether, isopropenylmethylether, isopropenyl methylether, 2-Methoxy-2-propene, 2-Methoxypropene, 97%, EC 204-125-3, SCHEMBL38146, CH2=C(CH3)OCH3, 4-01-00-02075 (Beilstein Handbook Reference), SCHEMBL385738, 2-METHOXYPROPENE [MI], SCHEMBL1454612, SCHEMBL3750913, SCHEMBL12891746, METHYL 1-METHYLVINYL ETHER, 2-METHOXYPROP-1-ENE [HSDB], 2-Methoxypropene, analytical standard, AKOS009031190, DB-002460, I0303, NS00005774, EN300-21057, D91123, InChI=1/C4H8O/c1-4(2)5-3/h1H2,2-3H, Q4596900, 2-Methoxypropene, produced by BASF, >=98.0% (GC), F0001-0287, 2-Methoxypropene stabilized with 0.5% Potassium carbonate
Theoretical properties:
molecular_formula: C4H8O
molecular_weight: 72.11 g/mol
exact_mass: 72.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 517.0 [mmHg]
Descriptions:
wikipedia: 2-Methoxypropene is an ether with the chemical formula C4H8O.  It is a reagent used in organic synthesis to introduce a protecting group for alcohols, and the conversion diols to the acetonide group.
2-Methoxypropene can be prepared by the elimination of methanol from dimethoxypropane, or by the addition of methanol to propyne or allene.
Compound: SCHEMBL4852599
SMILES: c12c3c4cc5c1c(ccc5)CC=c2ccc3ccc4
InChIKey: QFPJPOONTXRLHG-UHFFFAOYSA-N
Synonyms: SCHEMBL4852599
Theoretical properties:
molecular_formula: C19H12
molecular_weight: 240.3 g/mol
exact_mass: 240.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one
SMILES: O=C1OC(Cc2c1c(O)cc(O)c2)C
InChIKey: DHLPMLVSBRRUGA-UHFFFAOYSA-N
Synonyms: 6,8-dihydroxy-3-methyl-3,4-dihydroisochromen-1-one, Isocoumarin, 3,4-dihydro-6,8-dihydroxy-3-methyl-, RefChem:1087535, 19314-92-2, 6,8-Dihydroxy-3-methylisochroman-1-one, 3,4-Dihydro-6,8-dihydroxy-3-methyl-1H-2-benzopyran-1-one, MEGxm0_000013, DHLPMLVSBRRUGA-UHFFFAOYSA-N, 1H-2-Benzopyran-1-one, 3,4-dihydro-6,8-dihydroxy-3-methyl-, Q4641539, 6,8-Dihydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one #
Theoretical properties:
molecular_formula: C10H10O4
molecular_weight: 194.18 g/mol
exact_mass: 194.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An isochromane that is mellein bearing an additional hydroxy substituent at the 6-position.
wikipedia: 6-Hydroxymellein is a dihydroisocoumarin, a phenolic compound found in carrots. It has also been isolated in Aspergillus terreus and shows an inhibition of pollen development in Arabidopsis thaliana.
Compound: CIPREFADOL
SMILES: Oc1cc(ccc1)[C@@]23[C@H](CN(CC4CC4)CC2)CCCC3
InChIKey: KFIQKMINEHFZSM-HKUYNNGSSA-N
Synonyms: CIPREFADOL, Ciprefadol [INN], 59889-36-0, Ciprefadolum, UNII-L6RFK0CJ8K, L6RFK0CJ8K, (-)-3-(2-(Cyclopropylmethyl)-1,3,4,5,6,7,8,8aalpha-octahydro-4aabeta(2H)-isochinolyl)phenol, (-)-m-(2-(Cyclopropylmethyl)-1,3,4,5,6,7,8,8aalpha-octahydro-4abeta-(2H)-isoquinolyl)phenol, 3-[(4aR,8aR)-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol, SCHEMBL1404222, CHEMBL2111073, DTXSID00208605, Q5121290, 3-[(4aR,8aR)-2-(Cyclopropylmethyl)octahydroisoquinolin-4a(2H)-yl]phenol, PHENOL, 3-((4AR,8AR)-2-(CYCLOPROPYLMETHYL)OCTAHYDRO-4A(2H)-ISOQUINOLINYL)-, PHENOL, 3-(2-(CYCLOPROPYLMETHYL)OCTAHYDRO-4A(2H)-ISOQUINOLINYL-, TRANS, (-)-, (-)-M-(2-(CYCLOPROPYLMETHYL)-1,3,4,5,6,7,8,8A.ALPHA.-OCTAHYDRO-4A.BETA.(2H)-ISOQUINOLYL)PHENOL
Theoretical properties:
molecular_formula: C19H27NO
molecular_weight: 285.4 g/mol
exact_mass: 285.209264485 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CIPREFADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciprefadol is an opioid analgesic that is an isoquinoline derivative most closely related to cyclazocine and picenadol, with a number of other related compounds known. Ciprefadol is a mixed agonist–antagonist at μ-opioid receptors and can partly block the effects of morphine at low doses, though at higher doses it acts more like a full agonist. It is also a potent κ-opioid agonist, unlike the corresponding N-methyl and N-phenethyl derivatives which are reasonably μ-selective agonists.
Compound: QUINGESTANOL ACETATE
SMILES: O=C(O[C@]1(C#C)[C@@]2([C@H]([C@H]3[C@@H]([C@@H]4C(C=C(OC5CCCC5)CC4)=CC3)CC2)CC1)C)C
InChIKey: FLGJKPPXEKYCBY-AKCFYGDASA-N
Synonyms: QUINGESTANOL ACETATE, 3000-39-3, W 4540, M33GGZ63KG, Norethindrone acetate 3-cyclopentyl enol ether, BRN 2186975, W-4540, 3-Cyclopentyl enol ether of norethindrone acetate, DTXSID50952409, 19-Nor-17-alpha-pregna-3,5-dien-20-yn-17-ol, 3-(cyclopentyloxy)-, acetate (ester), 19-Nor-17-alpha-pregna-3,5-dien-20-yn-17-ol, 3-(cyclopentyloxy)-, acetate, 19-Norpregna-3,5-dien-20-yn-17-ol, 3-(cyclopentyloxy)-, acetate, (17alpha)-, RefChem:178190, DTXCID801380499, W4540, (1R,3aS,3bR,9aR,9bS,11aS)-7-(cyclopentyloxy)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthren-1-yl acetate, 221-078-4, Quingestanol acetate [USAN], [(8R,9S,10R,13S,14S,17R)-3-cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate, 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-3,5-dien-20-yn-17-ol acetate, Quingestanol acetate (USAN), EINECS 221-078-4, UNII-M33GGZ63KG, 3-(Cyclopentyloxy)-19-nor-17-alpha-pregna-3,5-dien-20-yn-17-ol acetate, 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-3,5-dien-20-yn-17-yl acetate, 3-(Cyclopentyloxy)-19-nor-17-alpha-pregna-3,5-dien-20-yn-17-ol acetate (ester), SCHEMBL282347, orb1695550, CHEMBL2105291, CHEBI:135661, [(8R,9S,10R,13S,14S,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]acetate, QUINGESTANOL ACETATE [WHO-DD], AKOS040753679, DB14679, 19-Norpregna-3,5-dien-20-yn-17-ol, 3-(cyclopentyloxy)-, acetate, (17.alpha.)-, NS00047430, D05679, Q7272228, 3-(Cyclopentyloxy)-17alpha-19-norpregna-3,5-dien-20-yn-17-yl acetate
Theoretical properties:
molecular_formula: C27H36O3
molecular_weight: 408.6 g/mol
exact_mass: 408.26644501 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Quingestanol acetate is a steroid ester.
chembl: QUINGESTANOL ACETATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Quingestanol acetate, sold under the brand names Demovis and Pilomin among others, is a progestin medication which was used in birth control pills but is no longer marketed. It is taken by mouth.
Quingestanol acetate is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has weak androgenic and estrogenic activity and no other important hormonal activity. The medication is a prodrug of norethisterone in the body, with quingestanol and norethisterone acetate occurring as intermediates.
Quingestanol acetate was patented in 1963 and was introduced for medical use in 1972. It was marketed in Italy.
Compound: EGIS-7625 free base
SMILES: O=[N+]([O-])c1c(N2CCN(Cc3ccccc3)CC2)cc(N)c(c1)C
InChIKey: ZEFXWOMFCPRXJW-UHFFFAOYSA-N
Synonyms: EGIS-7625 free base, UNII-ZD6AG3N96D, ZD6AG3N96D, 751462-86-9, Benzenamine, 2-methyl-4-nitro-5-(4-(phenylmethyl)-1-piperazinyl)-, GTPL176, SCHEMBL7430234, DTXSID701177281, L017292, 5-(4-benzylpiperazin-1-yl)-2-methyl-4-nitroaniline, Q27077160
Theoretical properties:
molecular_formula: C18H22N4O2
molecular_weight: 326.4 g/mol
exact_mass: 326.17427596 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 78.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ciprofloxacin is a fluoroquinolone antibiotic used to treat a number of bacterial infections. This includes bone and joint infections, intra-abdominal infections, certain types of infectious diarrhea, respiratory tract infections, skin infections, typhoid fever, and urinary tract infections, among others. For some infections it is used in addition to other antibiotics. It can be taken by mouth, as eye drops, as ear drops, or intravenously.
Common side effects include nausea, vomiting, and diarrhea. Severe side effects include tendon rupture, hallucinations, and nerve damage. In people with myasthenia gravis, there is worsening muscle weakness. Rates of side effects appear to be higher than some groups of antibiotics such as cephalosporins but lower than others such as clindamycin. Studies in other animals raise concerns regarding use in pregnancy. No problems were identified, however, in the children of a small number of women who took the medication. It appears to be safe during breastfeeding. It is a second-generation fluoroquinolone with a broad spectrum of activity that usually results in the death of the bacteria.
Ciprofloxacin was patented in 1980 and introduced by Bayer in 1987. It is on the World Health Organization's List of Essential Medicines. The World Health Organization classifies ciprofloxacin as critically important for human medicine. It is available as a generic medication. In 2023, it was the 155th most commonly prescribed medication in the United States, with more than 3 million prescriptions.
Compound: PNU-142633
SMILES: O=C(NC)c1cc2c([C@@H](OCC2)CCN3CCN(c4ccc(C(=O)N)cc4)CC3)cc1
InChIKey: PNTVCCRNJOGKGA-QFIPXVFZSA-N
Synonyms: PNU-142633, 187665-65-2, PNU 142633, 1H-2-Benzopyran-6-carboxamide, 1-(2-(4-(4-(aminocarbonyl)phenyl)-1-piperazinyl)ethyl)-3,4-dihydro-N-methyl-, (1S)-, B54P1BQ73L, CHEMBL441095, (1S)-1-[2-[4-(4-carbamoylphenyl)piperazin-1-yl]ethyl]-N-methyl-3,4-dihydro-1H-isochromene-6-carboxamide, UNII-B54P1BQ73L, (1S)-1-[2-[4-[4-(AMINOCARBONYL)PHENYL]-1-PIPERAZINYL]ETHYL]-3,4-DIHYDRO-N-METHYL-1H-2-BENZOPYRAN-6-CARBOXAMIDE, orb1706781, SCHEMBL6871704, DTXSID00431734, MHA66565, BDBM50136471, AKOS024456892, NCGC00378553-01, (1S)-1-{2-[4-(4-CARBAMOYLPHENYL)PIPERAZIN-1-YL]ETHYL}-N-METHYL-3,4-DIHYDRO-1H-2-BENZOPYRAN-6-CARBOXAMIDE, DA-56948, MS-27421, HY-103131, CS-0024590, Q7119894, BRD-K81616657-001-01-4, (S)-1-{2-[4-(4-Carbamoyl-phenyl)-piperazin-1-yl]-ethyl}-isochroman-6-carboxylic acid methylamide
Theoretical properties:
molecular_formula: C24H30N4O3
molecular_weight: 422.5 g/mol
exact_mass: 422.23179083 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 87.9 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.
wikipedia: PNU-142633 is an experimental drug candidate for the treatment of migraine. It exerts its effect as a selective, high affinity 5-HT1D receptor agonist. PNU-142633 is well tolerated after oral administration.
It was an interesting candidate due to its greater affinity for 5-HT1D compared to 5-HT1B receptors (typical migraine drugs such as triptans are agonists for both receptors), but experimental results were disappointing.
The structure can be compared favorably with Sonepiprazole.
Compound: KM-233
SMILES: O1c2c(c(O)cc(c2)C(c3ccccc3)(C)C)[C@@H]4CC(C)=CC[C@H]4C1(C)C
InChIKey: GZYXCXRHVALIJD-WOJBJXKFSA-N
Synonyms: KM-233, 628263-22-9, KM233, YMV7S3C3B7, DTXSID50745439, (6aR,10aR)-6a,7,10,10a-Tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-6H-dibenzo(b,d)pyran-1-ol, (6aR,10aR)-6a,7,10,10a-Tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-6H-dibenzo[b,d]pyran-1-ol, RefChem:906246, DTXCID40696183, KM 233, (6aR,10aR)-6,6,9-Trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, CHEMBL119592, 797793-15-8, BAJ4486BWX, SCHEMBL14447597, SCHEMBL29738735, GLXC-05626, BDBM50133546, NSC792739, AKOS040745948, NSC-792739, DA-54649, HY-123410, CS-0082626, Q6333245, 6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (6aR,10aR)-6,6,9-Trimethyl-3-(1-methyl-1-phenyl-ethyl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, (6aR,10aR)-6,6,9-trimethyl-3-(1-methyl-1-phenyl-ethyl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, (6aR,10aR)-6,6,9-trimethyl-3-(2-phenylpropan-2-yl)-6a,7,10,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 6a,7,10,10a-Tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-6H-dibenzo[b,d]pyran-1-ol, (6aR,10aR)-rel-, 6H-Dibenzo[b,d]pyran-1-ol, 6a,7,10,10a-tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-, (6aR,10aR)-, 6H-Dibenzo[b,d]pyran-1-ol, 6a,7,10,10a-tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-, (6aR,10aR)-rel-, rel-(6aR,10aR)-6a,7,10,10a-Tetrahydro-6,6,9-trimethyl-3-(1-methyl-1-phenylethyl)-6H-dibenzo[b,d]pyran-1-ol
Theoretical properties:
molecular_formula: C25H30O2
molecular_weight: 362.5 g/mol
exact_mass: 362.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 27
topological_polar_surface_area: 29.5 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: KM-233 is a synthetic cannabinoid drug which is a structural analog of Δ8-tetrahydrocannabinol (THC), the less active but more stable isomer of the active component of Cannabis.  KM-233 differs from Δ8-THC by the pentyl side chain being replaced by a 1,1-dimethylbenzyl group. It has high binding affinity in vitro for both the CB1 and CB2 receptors, with a CB2 affinity of 0.91 nM and 13-fold selectivity over the CB1 receptor. In animal studies, it has been found to be a potential treatment for glioma, a form of brain tumor. Many related analogues are known where the 1,1-dimethylbenzyl group is substituted or replaced by other groups, with a fairly well established structure-activity relationship.
SMILES: O1C2(C=C\C(=C/C=C/C(=C/C=C/C=C(\C=C\C=C(\C#CC3=C(CCCC3(C)C)C)/C)/C)/C)\C)C(CC(CC12C)(O)O)(C)C
InChIKey: CQEFYCLCHZUMAF-SQMSOIDYSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O[C@@H]1CC(=C(C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](O)CC2(C)C)C)\C)\C)/C)/C)C(C1)(C)C)C
InChIKey: HNYJHQMUSVNWPV-DRCJTWAYSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(O[C@H]1C[C@](O)(C(=C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/[C@]23O[C@]2(C[C@H](CC3(C)C)O)C)\C)\C)/C)/C)C(C1)(C)C)C)C
InChIKey: PVNVIBOWBAPFOE-RWNIHPGNSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILES: O1C2C=CC1C=C2
InChIKey: YKCNBNDWSATCJL-UHFFFAOYSA-N
Synonyms: 7-oxabicyclo[2.2.1]hepta-2,5-diene, 6569-83-1, 7-Oxabicyclo(2.2.1)hepta-2,5-diene, RefChem:1074521, 7-OXANORBORNADIENE, Oxanorbornadiene, SCHEMBL384983, SCHEMBL3168639, SCHEMBL28315237, DTXSID90363757, AKOS006272780, 7-Oxa-bicyclo[2.2.1]hepta-2,5-diene, Q7115109
Theoretical properties:
molecular_formula: C6H6O
molecular_weight: 94.11 g/mol
exact_mass: 94.041864811 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: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Oxanorbornadiene (OND) is a bicyclic organic compound with an oxygen atom bridging the two opposing saturated carbons of 1,4-cyclohexadiene. OND is related to all-carbon bicycle norbornadiene.
SMILES: O1[C@@]2(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C[C@@H](O)CC3(C)C)C)\C)\C)/C)/C)C(C[C@@H](C[C@@]12C)O)(C)C
InChIKey: OFNSUWBAQRCHAV-OYQUVCAXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An  epoxycarotenol that is β-carotene-3,3'-diol in which one of the one of the endocyclic double bonds has been oxidised to the corresponding epoxide. It is a neutral yellow plant pigment found in <em>Euglenophyta</em>.
SMILES: C1(=CCCC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(=CCCC2(C)C)C)\C)\C)/C)/C)(C)C)C
InChIKey: QABFXOMOOYWZLZ-JLTXGRSLSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: C(\C=C\C=C(/CC/C=C(/CCC=C(C)C)\C)\C)(=C/C=C/C=C(/C=C/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)/C
InChIKey: BIWLELKAFXRPDE-OKPVNCCOSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Rubicordifolin
SMILES: O=C1O[C@@H](C(O)(C)C)[C@@H]2C[C@@](c3oc4c5c(cccc5)c(c(c4c3)C(=O)OC)O)(C)Oc6c2c1c(O)c7c6cccc7
InChIKey: ZDZRMYBQJYWXBR-CXUYDDCUSA-N
Synonyms: Rubicordifolin, 849699-55-4, ZCR8BY5KW4, DTXSID601030377, Naphtho(1,2-b)furan-4-carboxylic acid, 5-hydroxy-2-((2R,3aR,4R)-2,3,3a,6-tetrahydro-7-hydroxy-4-(1-hydroxy-1-methylethyl)-2-methyl-6-oxo-4H-benzo(H)pyrano(3,4,5-de)-1-benzopyran-2-yl)-, methyl ester, rel-, RefChem:927485, DTXCID901515467, methyl 5-hydroxy-2-[(12R,13R,15R)-8-hydroxy-12-(2-hydroxypropan-2-yl)-15-methyl-10-oxo-11,16-dioxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8-pentaen-15-yl]benzo[g][1]benzofuran-4-carboxylate, Methyl 5-hydroxy-2-((12R,13R,15R)-8-hydroxy-12-(2-hydroxypropan-2-yl)-15-methyl-10-oxo-11,16-dioxatetracyclo(7.7.1.02,7.013,17)heptadeca-1(17),2,4,6,8-pentaen-15-yl)benzo(g)(1)benzofuran-4-carboxylate, UNII-ZCR8BY5KW4, orb1681769, HY-N8317, AKOS040762284, DA-77576, CS-0143063, Q7376093
Theoretical properties:
molecular_formula: C33H28O9
molecular_weight: 568.6 g/mol
exact_mass: 568.17333247 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 42
topological_polar_surface_area: 136 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rubicordifolin is a natural product that is produced by Rubia cordifolia, a plant of the family Rubiaceae. The molecule is isolated from the roots of Rubia cordifolia and was first characterized in 1993. In 2004, the first synthesis of rubicordifolin was accomplished. The molecule has been shown to have cytotoxic properties in vitro.
Compound: METHACRYLAMIDE
SMILES: O=C(N)C(=C)C
InChIKey: FQPSGWSUVKBHSU-UHFFFAOYSA-N
Synonyms: METHACRYLAMIDE, 79-39-0, 2-Methylacrylamide, 2-methylprop-2-enamide, Methacrylic amide, Methacrylic acid amide, 2-Methylpropenamide, 2-Propenamide, 2-methyl-, Methylacrylic amide, Mhoromer BM801, alpha-Methyl acrylic amide, Amid kyseliny methakrylove, DTXSID8029600, CHEBI:51759, K67NG89J77, NSC-23772, DTXCID109600, RefChem:156839, 201-202-3, Methacryamide, USAF RH-1, 2-Methyl-2-propenamide, MFCD00008018, NSC 23772, 2-methyl-acrylamide, .alpha.-Methyl acrylic amide, CHEMBL158237, WLN: ZVY1&U1, Caswell No. 549, CAS-79-39-0, CCRIS 4230, Amid kyseliny methakrylove [Czech], EINECS 201-202-3, EPA Pesticide Chemical Code 052901, BRN 0605397, UNII-K67NG89J77, AI3-15660, methyl acrylamide, alpha-methylacrylamide, Methacrylamide, 98%, EC 201-202-3, 2-Methylpropenoic acid amide, SCHEMBL14870, SCHEMBL35038, MLS002454414, orb1296858, SCHEMBL2293611, SCHEMBL8483864, Methacrylamide 2-Methylpropenamide, NSC23772, NSC24147, Tox21_202281, Tox21_300001, BBL011416, BDBM50226194, MSK165977, NSC-24147, STL146522, AKOS000121166, HY-W020027, NCGC00091557-01, NCGC00091557-02, NCGC00091557-03, NCGC00253927-01, NCGC00259830-01, DA-75448, SMR001262239, SY010261, Methacrylamide, purum, >=98.0% (HPLC), CS-0031911, M0077, NS00003892, EN300-28218, E80423, F098987, Q1549805, F0001-2076, InChI=1/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6, Methacrylic acid amide, 2-Methylacrylamide, 2-Methylpropenamide
Theoretical properties:
molecular_formula: C4H7NO
molecular_weight: 85.10 g/mol
exact_mass: 85.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 43.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.1 [mmHg]
Descriptions:
pubchem: Methacrylamide is a primary carboxamide and a member of acrylamides.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methacrylamide is the organic compound with the formula CH2=C(CH3)C(O)NH2.  A colorless or white solid, it is a monomer for the production of polymers and copolymers, some of which are used in hydrogels. Methacrylamide is also a  precursor of methyl methacrylate.
Compound: 386297-97-8
SMILES: O=C(N(CC)CC)Cc1c2nc(cc(n2nc1-c3ccc(OC)cc3)C)C
InChIKey: ILZWUAWCTNWSFZ-UHFFFAOYSA-N
Synonyms: 386297-97-8, DPA-713, N,N-diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)acetamide, PQF723MLIV, J2.310.830E, N,N-diethyl-2-[2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]acetamide, N,N-Diethyl-2-(2-(4-methoxyphenyl)-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)acetamide, Pyrazolo(1,5-a)pyrimidine-3-acetamide, N,N-diethyl-2-(4-methoxyphenyl)-5,7-dimethyl-, RefChem:926467, UNII-PQF723MLIV, CHEMBL480041, SCHEMBL2383880, DPA 713, ILZWUAWCTNWSFZ-UHFFFAOYSA-N, DTXSID001126663, BDBM50327238, MFCD31803692, Pyrazolopyrimidine acetamide analog 1, SY350805, WS-01442, D85383, Q5205912, 2-[2-(4''-Methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-N,N-diethylacetamide, N,N-Diethyl-2-[2-(4-methoxy-phenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]-acetamide, n,n-diethyl-2-[2-(4-methoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]-acetamide, N,N-diethyl-2-[2-(4-methoxyphenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-3-yl]acetamide
Theoretical properties:
molecular_formula: C21H26N4O2
molecular_weight: 366.5 g/mol
exact_mass: 366.20557608 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 59.7 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: DPA-713 or N,N-diethyl-2-(4-methoxyphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-acetamide is a selective ligand for the translocator protein (TSPO).
The binding affinity of DPA-713 for TSPO is reported as Ki = 4.7 ± 0.2 nM.
DPA-713 has been radiolabelled with carbon-11 as a potential radiotracer for imaging the TSPO using positron emission tomography (PET). Radiation dosimetry and biodistribution of [11C]DPA-713 have been assessed in healthy volunteers, indicating that [11C]DPA-713 is a suitable radiotracer for imaging the TSPO in humans.