JAZL/ChemGist-CHON huggingface dataset:
Compound: 1201913-82-7
SMILES: O1[C@]2(OCc3c2cc(Cc4ccc(CC)cc4)cc3)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O.O
InChIKey: ZXOCGDDVNPDRIW-NHFZGCSJSA-N
Synonyms: 1201913-82-7, Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-, Spiro[isobenzofuran-1(3H),2'-[2H]pyran]-3',4',5'-triol, 6-[(4-ethylphenyl)methyl]-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-, RefChem:203110, 894-760-8, tofogliflozin hydrate, Tofogliflozin (hydrate), Tofogliflozin monohydrate, Tofogliflozin [USAN], (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol;hydrate, Tofogliflozin (USAN), Tofogliflozin hydrate (JAN), TOFOGLIFLOZIN HYDRATE [JAN], Tofogliflozin [USAN:INN], UNII-P8DD8KX4O4, Apleway (TN), Deberza (TN), MFCD27665464, Tofogliflozin(CSG 452), orb1302166, CHEMBL2105711, SCHEMBL19328161, SCHEMBL29358538, MSK15584W, DTXSID70152722, HMS6018E03, EX-A4415, s8558, TOFOGLIFLOZIN MONOHYDRATE [MI], AKOS030526311, CCG-268694, CS-3792, DA-68248, HY-13413, MS-26914, D09978, F85113, Q15410175, Tofogliflozin Monohydrate pound CSG 452 hydrate pound(c), (1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-3',4',5',6'-tetrahydro-6'-(hydroxymethyl)- spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol monohydrate, (1S,3'R,4'S,5'S,6'R)-6-((4-Ethylphenyl)methyl)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro- 3H-spiro(2-benzofuran-1,2'-pyran)-3',4',5'-triol monohydrate, (1S,3'R,4'S,5'S,6'R)-6-[(4-Ethylphenyl)methyl]-6'-(hydroxymethyl)-3H-spiro[[2]benzofuran-1,2'-oxane]-3',4',5'-triol--water (1/1), (3S,3'R,4'S,5'S,6'R)-5-[(4-ethylphenyl)methyl]-6'-(hydroxymethyl)spiro[1H-isobenzofuran-3,2'-tetrahydropyran]-3',4',5'-triol;hydrate, Spiro(isobenzofuran-1(3H),2'-(2H)pyran)-3',4',5'-triol, 6-((4-ethylphenyl)methyl)- 3',4',5',6'-tetrahydro-6'-(hydroxymethyl)-, hydrate (1:1), (1S,3'R,4'S,5'S,6'R)-, SPIRO(ISOBENZOFURAN-1(3H),2'-(2H)PYRAN)-3',4',5'-TRIOL,6-((4-ETHYLPHENYL)METHYL)-3',4',5',6'-TETRAHYDRO-6'-(HYDROXYMETHYL)-,HYDRATE (1:1),(1S,3'R,4'S,5'S,6'R)-
Theoretical properties:
molecular_formula: C22H28O7
molecular_weight: 404.5 g/mol
exact_mass: 404.18350323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 29
topological_polar_surface_area: 100 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
chembl: TOFOGLIFLOZIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Tofogliflozin (INN, USAN, codenamed CSG452) is a drug developed for the treatment of diabetes mellitus type 2 and was originally co-developed by Chugai Pharma in collaboration with Kowa and Sanofi. It is an inhibitor of subtype 2 sodium-glucose transport protein (SGLT2), which is responsible for at least 90% of the glucose reabsorption in the kidney. As of 2014, tofogliflozin was approved for use in Japan and is marketed under the brand names Apleway and Deberza. It has not been approved for use outside of Japan.
Compound: Mallotojaponin C
SMILES: O=C(c1c(O)c(c(OC)c(c1O)CC=C(C)C)Cc2c(OC)c(c(O)c(c2O)C(=O)C)CC=C(C)C)C
InChIKey: SQDDGCHCPZMCOU-UHFFFAOYSA-N
Synonyms: Mallotojaponin C, DTXSID701045321, RefChem:155429, DTXCID601527253, 1-(3-((3-acetyl-2,4-dihydroxy-6-methoxy-5-(3-methylbut-2-enyl)phenyl)methyl)-2,6-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl)ethanone, CHEMBL2337125, Q15426203
Theoretical properties:
molecular_formula: C29H36O8
molecular_weight: 512.6 g/mol
exact_mass: 512.24101810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 10
heavy_atom_count: 37
topological_polar_surface_area: 134 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MALLOTOJAPONIN C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mallotojaponin C is a dimeric phloroglucinol found in Mallotus oppositifolius.
The bioassay-guided fractionation of an ethanol extract of the leaves and inflorescence of M. oppositifolius collected in Madagascar led to the isolation of the two new bioactive dimeric phloroglucinols mallotojaponins B and C, together with mallotophenone. These compounds show antiproliferative and antiplasmodial activities.
Compound: Arboreol
SMILES: O1c2c(ccc(c2)[C@]3(OCC4[C@@]3(O)CO[C@H]4c5cc6OCOc6cc5)O)OC1
InChIKey: WQZHIPWFEKLEJM-GQXZWLEESA-N
Synonyms: Arboreol, DTXSID101045323, Q15410267
Theoretical properties:
molecular_formula: C20H18O8
molecular_weight: 386.4 g/mol
exact_mass: 386.10016753 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 95.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Arboreol is an epoxylignan.  Arboreol can be transformed by acid catalysis into gmelanone.
Compound: Gummadiol
SMILES: O1[C@H](c2cc3OCOc3cc2)[C@@]4(O)CO[C@@H]([C@H]4[C@@H]1O)c5cc6OCOc6cc5
InChIKey: KCQXLVHWDSFFDF-OMQSBVIBSA-N
Synonyms: Gummadiol, SCHEMBL3201692, SCHEMBL29637094, DTXSID501045325, GLXC-23349, Q15411010, (3S,3aR,4R,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c]furan-4,6a-diol, 57684-87-4
Theoretical properties:
molecular_formula: C20H18O8
molecular_weight: 386.4 g/mol
exact_mass: 386.10016753 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 95.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Gummadiol is a lignan hemiacetal. It can be isolated from the heartwood of Gmelina arborea.
Compound: 6-(11-hydroxydodecyl)-2-(hydroxymethyl)piperidin-3-ol
SMILES: OC1C(NC(CCCCCCCCCCC(O)C)CC1)CO
InChIKey: FLPXYDHRVFVGRJ-UHFFFAOYSA-N
Synonyms: 6-(11-hydroxydodecyl)-2-(hydroxymethyl)piperidin-3-ol, NSC241233, SCHEMBL30274992, Q15424793
Theoretical properties:
molecular_formula: C18H37NO3
molecular_weight: 315.5 g/mol
exact_mass: 315.27734404 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 12
heavy_atom_count: 22
topological_polar_surface_area: 72.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Prosopine is an alkaloid found in Prosopis africana.
Compound: 1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester
SMILES: O=C(Oc1c2ncccc2ccc1)c3c4c(cccc4)n(c3)CCCCC
InChIKey: ZAVGICCEAOUWFM-UHFFFAOYSA-N
Synonyms: 1-Pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester, QUPIC compound, RefChem:858748, 1400742-17-7, Quinolin-8-yl 1-pentyl-1H-indole-3-carboxylate, PB-22, QUPIC, DEA No. 7222, UNII-QM6J8F29FE, QM6J8F29FE, PB 22, PB-22 solution, 1H-Indole-3-carboxylic acid, 1-pentyl-, 8-quinolinyl ester, J3.283.188E, QUINOLIN-8-YL 1-PENTYLINDOLE-3-CARBOXYLATE, PB-22 [QUPIC], PB-22 (CANNABINOID), SCHEMBL16201696, SCHEMBL29355456, PB-22 (CRM), DTXSID70856177, PB-22, 1mg/ml in Acetonitrile, PB-22, 0.1mg/ml in Acetonitrile, MFCD24386264, AKOS022172960, CS-1405, NCGC00390698-01, CP175130, HY-13712, DB-256029, NS00017914, 1-Pentyl-1H-Indole-3-carboxylicAcid8-QuinolinylEster, Q15708309
Theoretical properties:
molecular_formula: C23H22N2O2
molecular_weight: 358.4 g/mol
exact_mass: 358.168127949 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 27
topological_polar_surface_area: 44.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: PB-22 (QUPIC, SGT-21 or 1-pentyl-1H-indole-3-carboxylic acid 8-quinolinyl ester) is a designer drug offered by online vendors as a cannabimimetic agent, and detected being sold in synthetic cannabis products in Japan in 2013. PB-22 represents a structurally unique synthetic cannabinoid chemotype, since it contains an ester linker at the indole 3-position, rather than the precedented ketone of JWH-018 and its analogs, or the amide of APICA and its analogs.
PB-22 has an EC50 of 5.1 nM for human CB1 receptors, and 37 nM for human CB2 receptors. PB-22 produces bradycardia and hypothermia in rats at doses of 0.3–3 mg/kg, suggesting potent cannabinoid-like activity. The magnitude and duration of hypothermia induced in rats by PB-22 was notably greater than JWH-018, AM-2201, UR-144, XLR-11, APICA, or STS-135, with a reduction of body temperature still observable six hours after dosing. One clinical toxicology study found PB-22 to be the cause of seizures in a human and his dog.
Compound: 1-(Cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester
SMILES: O=C(Oc1c2ncccc2ccc1)c3c4c(cccc4)n(c3)CC5CCCCC5
InChIKey: RHYGTJXOHOGQGI-UHFFFAOYSA-N
Synonyms: 1-(Cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester, RefChem:907435, BB-22, 1400742-42-8, QUCHIC, Quinolin-8-yl 1-(cyclohexylmethyl)-1H-indole-3-carboxylate, BB-22 compound, UNII-EUD4ZLB25R, EUD4ZLB25R, quinolin-8-yl 1-(cyclohexylmethyl)indole-3-carboxylate, 1H-Indole-3-carboxylic acid, 1-(cyclohexylmethyl)-, 8-quinolinyl ester, J3.293.456K, orb2703612, SCHEMBL29427667, DTXSID40856801, 1-(CYCLOHEXYLMETHYL)-1H-INDOLE-3-CARBOXYLIC ACID QUINOLINE-8-YL ESTER, AKOS022172962, CQ175134, DA-35182, DB-199600, CS-0010573, NS00017592, 8-quinolyl 1-(cyclohexylmethyl)indole-3-carboxylate, Q15708307, 1H-Indole-3-carboxylic acid, 1-(cyclohexylmethyl)-, 8-quinolinyl ester; BB-22; BB 22; QUCHIC; Quinolin-8-yl[1-(cyclohexylmethyl)-1H-indol-3-carboxylate]
Theoretical properties:
molecular_formula: C25H24N2O2
molecular_weight: 384.5 g/mol
exact_mass: 384.183778013 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 44.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: QUCHIC (BB-22, SGT-32 or 1-(cyclohexylmethyl)-1H-indole-3-carboxylic acid 8-quinolinyl ester) is a designer drug offered by online vendors as a cannabimimetic agent, and was first detected being sold in synthetic cannabis products in Japan in early 2013, and subsequently also in New Zealand. The structure of QUCHIC appears to use an understanding of structure-activity relationships within the indole class of cannabimimetics, although its design origins are unclear. QUCHIC, along with QUPIC, represents a structurally unique synthetic cannabinoid chemotype since it contains an ester linker at the indole 3-position rather than the precedented ketone of JWH-018 and its analogues, or the amide of SDB-001 and its analogues.
Compound: 895155-25-6
SMILES: O=C(c1c2c(cccc2)n(c1)CC3N(CCCC3)C)C4C(C)(C)C4(C)C
InChIKey: MOBWRRIAIHYXLB-UHFFFAOYSA-N
Synonyms: 895155-25-6, AB-005, TPY5M47AYQ, [1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, UNII-TPY5M47AYQ, CHEMBL571330, AB 005, (1-((1-Methyl-2-piperidinyl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)-methanone, Methanone, (1-((1-methyl-2-piperidinyl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)-, [1-[(1-methyl-2-piperidinyl)methyl]-1h-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)methanone, MOBWRRIAIHYXLB-UHFFFAOYSA-N, (1-((1-Methylpiperidin-2-yl)methyl)-1H-indol-3-yl)(2,2,3,3-tetramethylcyclopropyl)methanone, {1-[(1-methylpiperidin-2-yl)methyl]-1h-indol-3-yl}(2,2,3,3-tetramethylcyclopropyl)methanone, SCHEMBL2078218, SCHEMBL29394462, DTXSID001017492, EX-A3481, BDBM50303558, [1-[(1-methyl-2-piperidyl)methyl]indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone, AC-36408, BM166976, NS00017427
Theoretical properties:
molecular_formula: C23H32N2O
molecular_weight: 352.5 g/mol
exact_mass: 352.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 25.2 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: AB-005 or [1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl](2,2,3,3-tetramethylcyclopropyl)-methanone is a designer drug offered by online vendors as a cannabimimetic agent. The structure and pharmacological activity of AB-005 was published in 2010, prior to its commercial availability in 2012, where it was reported to have high affinity for both CB1 (Ki = 5.5 nM) and CB2 receptors (Ki = 0.48 nM). AB-005 features groups found in other previously reported synthetic cannabinoids: the tetramethylcyclopropane group of UR-144 and XLR-11 as well as the (1-methyl-2-piperidinyl)methyl substituent of AM-1248 and AM-1220. No information regarding the in vivo activity of AB-005 has been published, and only anecdotal reports are known of its psychoactivity in humans.
Compound: 1,6-bis-O-galloyl-beta-D-glucose
SMILES: O=C(O[C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)COC(=O)c2cc(O)c(O)c(c2)O)c3cc(O)c(O)c(c3)O
InChIKey: LYGRISUQIZNHGM-IVABAYMNSA-N
Synonyms: 1,6-bis-O-galloyl-beta-D-glucose, CHEBI:15723, 1,6-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranose, RefChem:1053491, ((2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl)methyl 3,4,5-trihydroxybenzoate, 23363-08-8, 1,6-Di-O-galloyl-beta-D-glucose, 1,6-Digalloyl glucose, 1-O,6-O-Digalloyl-beta-D-glucose, CHEMBL522251, 1,6-Digalloyl-?-D-glucose, (2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(((3,4,5-trihydroxybenzoyl)oxy)methyl)tetrahydro-2H-pyran-2-yl 3,4,5-trihydroxybenzoate, digalloyl glucose, digalloyl hexoside, digalloyl-hexoside, digalloyl glucoside, digalloyl-glucoside, galloyl-di-glucoside, digalloylglucopyranose, di-O-galloyl glucose, di-O-galloyl-glucose, di-galloylglucopyranose, Glucose Impurity 36, 2,5-Digalloylglucose, di-O-galloyl-glucoside, 1,6-di-o-galloylglucose, 1,6-di-o-galloyl-d-glucose, 1,6-Digalloyl-beta-D-glucose, MEGxp0_001021, orb1991505, SCHEMBL10379318, ACon1_001593, DTXSID301045329, 1,6-Di-O-galloyl-|A-D-glucose, di-O-galloyl-beta-D-glucopyranoside, BDBM50460664, AKOS040735262, NCGC00180345-01, C04101, H50309, Q13423014, [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate, 3,4,5-trihydroxybenzoic acid [3,4,5-trihydroxy-6-(3,4,5- trihydroxybenzoyl)oxy-tetrahydropyran-2-yl]methyl ester, NCGC00180345-02![(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C20H20O14
molecular_weight: 484.4 g/mol
exact_mass: 484.08530531 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 244 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,6-bis-O-galloyl-beta-D-glucose is a galloyl-beta-D-glucose compound having two galloyl groups in the 1- and 6-positions. It has a role as a metabolite. It is a galloyl beta-D-glucose and a gallate ester.
chebi: A galloyl-β-<small>D</small>-glucose compound having two galloyl groups in the 1- and 6-positions.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,6-Digalloylglucose, or more specifically 1,6-di-O-galloyl-β-D-glucose, is a gallotannin. It can be found in some oak species.
Compound: METHYL PROPIONATE
SMILES: O=C(OC)CC
InChIKey: RJUFJBKOKNCXHH-UHFFFAOYSA-N
Synonyms: METHYL PROPIONATE, 554-12-1, Methyl propylate, Propionate de methyle, FEMA No. 2742, FEMA Number 2742, Methyl Propionate (natural), NSC 9375, HSDB 5688, EINECS 209-060-4, UNII-NB21C0D33W, BRN 1737628, NB21C0D33W, AI3-10621, NSC-9375, 4-02-00-00704 (Beilstein Handbook Reference), RefChem:6027, 209-060-4, Methyl propanoate, Propanoic acid, methyl ester, Methylpropionate, Propionic acid, methyl ester, PROPIONIC ACID METHYL ESTER, Propanoic acid methyl ester, formyl propionate, Methylester kyseliny propionove, MFCD00009306, Methyl ester of propanoic acid, DTXSID7027201, WE(1:0/3:0), Propionate de methyle [French], UN1248, Methylester kyseliny propionove [Czech], methyl proprionate, Methyl propionate, 99%, C2H5COOCH3, Propionic acid-methyl ester, SCHEMBL15434, SCHEMBL29375, SCHEMBL43259, WLN: 2VO1, SCHEMBL131574, METHYL PROPANOATE [MI], DTXCID507201, SCHEMBL3288569, SCHEMBL4682560, SCHEMBL5182212, SCHEMBL5962640, CHEMBL3183973, METHYL PROPIONATE [FHFI], METHYL PROPIONATE [HSDB], SCHEMBL12276761, SCHEMBL15873629, CHEBI:89873, FEMA 2742, NSC9375, Methyl propionate, >=98%, FG, Tox21_200730, LMFA07010410, Methyl propionate, analytical standard, AKOS008908807, EBC-627133, UN 1248, NCGC00248813-01, NCGC00258284-01, CAS-554-12-1, DB-003724, Methyl propionate, purum, >=99.0% (GC), NS00012985, P0508, S0301, EN300-70278, Methyl propionate [UN1248]  [Flammable liquid], Q418391, B64DF78F-37BE-4C30-A4DB-6EB6AD7FDD52, InChI=1/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H, 308065-15-8
Theoretical properties:
molecular_formula: C4H8O2
molecular_weight: 88.11 g/mol
exact_mass: 88.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 6
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liq
color: Colorless liq
odor: SWEET, FRUITY, RUM-LIKE ODOR
boiling_point: 175.5 °F at 760 mmHg (NTP, 1992)
melting_point: -125 °F (NTP, 1992)
density: 0.937 at 39 °F (NTP, 1992) - Less dense than water; will float
solubility: 50 to 100 mg/mL at 72 °F (NTP, 1992)
flash_point: 28 °F (NTP, 1992)
vapor_pressure: 40 mmHg at 52 °F (NTP, 1992)
Descriptions:
pubchem: Methyl propionate is a carboxylic ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl propionate, also known as methyl propanoate, is an organic compound with the molecular formula CH3CH2CO2CH3.  It is a colorless liquid with a fruity, rum-like odor.
Compound: Methylenecyclopropane
SMILES: C1(=C)CC1
InChIKey: XSGHLZBESSREDT-UHFFFAOYSA-N
Synonyms: Methylenecyclopropane, methylidenecyclopropane, 6142-73-0, Cyclopropane, methylene-, NC8LG5TD4N, DTXSID20210361, RefChem:158196, DTXCID20132852, 228-142-0, cyclopropylmethyl, Methylenecyclopropane; >98%discontinued, methylene cyclopropane, EINECS 228-142-0, methylene-cyclopropane, UNII-NC8LG5TD4N, SCHEMBL42375, SCHEMBL67399, SCHEMBL919969, SCHEMBL3633651, SCHEMBL5747334, AKOS016024029, Methylenecyclopropane, >=95.0% (HPLC), NS00034685, InChI=1/C4H6/c1-4-2-3-4/h1-3H, Q3333713
Theoretical properties:
molecular_formula: C4H6
molecular_weight: 54.09 g/mol
exact_mass: 54.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylenecyclopropane is an organic compound with the formula (CH2)2C=CH2. It is a hydrocarbon which, as the name suggests, is derived from the addition of a methylene (=CH2) substituent to a cyclopropane ring. It is a colourless, easily condensed gas that is used as a reagent in organic synthesis.
Compound: Zearalanone
SMILES: O=C1O[C@H](CCCC(=O)CCCCCc2c1c(O)cc(O)c2)C
InChIKey: APJDQUGPCJRQRJ-LBPRGKRZSA-N
Synonyms: Zearalanone, (S)-Zearalanone, 5975-78-0, Zanone, CCRIS 9235, P 1502, UNII-133DU2F2VS, 133DU2F2VS, (S)-3,4,5,6,9,10,11,12-Octahydro-14,16-dihydroxy-3-methyl-1H-2-benzoxacyclotetradecin-1,7(8H)-dione, DTXSID6022395, beta-Resorcylic acid, 6-(10-hydroxy-6-oxoundecyl)-, mu-lactone, P-1502, 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10,11,12-octahydro-14,16-dihydroxy-3-methyl-, (S)-, (11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione, .BETA.-RESORCYLIC ACID, 6-(10-HYDROXY-6-OXOUNDECYL)-, .MU.-LACTONE, 1H-2-Benzoxacyclotetradecin-1,7(8H)-dione, 3,4,5,6,9,10,11,12-octahydro-14,16-dihydroxy-3-methyl-, (3S)-, (11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo(12.4.0)octadeca-1(18),14,16-triene-7,13-dione, RefChem:195890, DTXCID502395, APJDQUGPCJRQRJ-UHFFFAOYSA-N, MLS000069626, SMR000058193, (4S)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8-dione, CHEMBL491499, CHEBI:35051, 2,4-DIHYDROXY-6-[10-HYDROXY-6-OXO-UNDECYL]BENZOIC ACID MICRO-LACTONE, (3S)-14,16-dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, alpha-Zearalanone, Zearalenone-alpha, MFCD00135821, Zearalanone (Standard), Zearalanone 10 microg/mL in Acetonitrile, Opera_ID_1143, Epitope ID:922123, MLS000097900, MLS001174880, BIDD:ER0170, SCHEMBL343378, 2,4-Dihydroxy-6-(10-hydroxy-6-oxoundecyl)benzoic acid mu-lactone, cid_108003, orb1708182, SCHEMBL29349896, BDBM32019, HY-N6678R, MSK7203, APJDQUGPCJRQRJ-LBPRGKRZSA-N, HMS2231B06, 14,16-dihydroxy-3-methyl-3,4,5,6,9,10,11,12-octahydro-1H-2-benzoxacyclotetradecine-1,7(8H)-dione, HY-N6678, MFCD00564674, STK028034, AKOS003599517, NCGC00018228-01, BZ162752, DA-59261, CS-0081162, G12374, AN-512/13264034, Q15427925, (3S)-14,16-Dihydroxy-3-methyl-2-benzooxacyclotetradecane-1,7-dione, (11S)-11-methyl-15,17-bis(oxidanyl)-12-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-dione, (11S)-15,17-dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,13-quinone
Theoretical properties:
molecular_formula: C18H24O5
molecular_weight: 320.4 g/mol
exact_mass: 320.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zearalanone is a macrolide and a member of resorcinols.
chembl: ZEARALANONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Zearalanone (ZAN) is a mycoestrogen that is a derivative of zearalenone (ZEN). Zearalanone can be extracted from foodstuffs along with aflatoxins in the same time by a specific immunoaffinity column.
SMILES: O=C(O)CC/C=C/[C@@H]1O[C@@]2(O[C@@]3(O[C@@H]4[C@@H](O[C@H](C4)[C@H](O)[C@]5(O[C@@H](C(=C)C[C@]67O[C@H]([C@@H]8O[C@@]9(C[C@@H]8O6)NC[C@@H](C)C[C@H]9C)C[C@H](C7)C)[C@H](C)C[C@@H]5C)O)C[C@@H]3C)CC2)CC=C1
InChIKey: BVZWTQCTAVYACS-LHNLHZPZSA-N
Theoretical properties:
Physical properties:
Descriptions: