JAZL/ChemGist-CHON huggingface dataset:
Compound: Bamethan
SMILES: Oc1ccc(C(O)CNCCCC)cc1
InChIKey: RDUHXGIIUDVSHR-UHFFFAOYSA-N
Synonyms: Bamethan, 3703-79-5, Bamethane, N-Butylnorsynephrine, Bamethanum, bametan, 4-[2-(Butylamino)-1-hydroxyethyl]phenol, Bametano, 2-Butylamino-1-p-hydroxyphenylethanol, 1-(p-Hydroxyphenyl)-2-butylaminoethanol, 1-(4-Hydroxyphenyl)-1-hydroxy-2-butylaminoethane, Y08ZFJ9TFK, Benzenemethanol, alpha-((butylamino)methyl)-4-hydroxy-, DTXSID5046144, DTXCID3026144, 4-(2-(butylamino)-1-hydroxyethyl)phenol, butylnorsynephrin, N-butylnorsympathone, RefChem:116413, CHEBI:37936, C04AA31, 223-043-9, Butylsympathol, Butedrine, Butyl-nor-sympatol, N-Dutylnorsympathol, Bamethanc, Bamethan;DL-Bamethane, Bamethan (INN), Benzenemethanol, .alpha.-[(butylamino)methyl]-4-hydroxy-, NCGC00160423-01, BAMETHAN [INN], Benzyl alcohol, .alpha.-((butylamino)methyl)-p-hydroxy-, Bamethan [INN:BAN], dl-Bamethane, Bametano [INN-Spanish], Bamethanum [INN-Latin], 2-(butylamino)-1-(4-hydroxyphenyl)ethan-1-ol, EINECS 223-043-9, UNII-Y08ZFJ9TFK, BRN 1107993, BENZENEMETHANOL, .ALPHA.-((BUTYLAMINO)METHYL)-4-HYDROXY-, alpha-((Butylamino)methyl)-p-hydroxybenzyl alcohol, alpha-((Butylamino)methyl)-4-hydroxybenzenemethanol, Vasolat (TN), BAMETHAN [MI], (.+/-.)-Bamethane, BAMETHAN [WHO-DD], 4-13-00-02661 (Beilstein Handbook Reference), SCHEMBL120958, orb1698203, CHEMBL1987462, BENZYL ALCOHOL, alpha-((BUTYLAMINO)METHYL)-p-HYDROXY-, Tox21_111805, SBB002570, STK664069, AKOS005535687, DB13206, NCGC00160423-02, ST088601, CAS-3703-79-5, 4-[2-(butylamino)-1-hydroxy-ethyl]phenol, 4-[2-(Butylamino)-1-hydroxyethyl]phenol #, NS00004178, D07490, SBI-0653863.0001, SR-01000884002, Q4853482, SR-01000884002-1, .alpha.-((Butylamino)methyl)-4-hydroxybenzenemethanol, .alpha.-((Butylamino)methyl)-p-hydroxybenzyl alcohol, .alpha.-[(Butylamino)methyl]-p-hydroxybenzyl, .alpha.-hydroxyl-
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 15
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BAMETHAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bamethan is a vasodilator.
SMILES: OC(C(O)CC[C@H]([C@@H]1[C@@]2([C@H](/C(=C/C=C\3/C(=C)CC[C@@H](C3)O)/CCC2)CC1)C)C)(C)C
InChIKey: FCKJYANJHNLEEP-VNHHWMFUSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C(NCC(O)(C)C)/C=C/CC/C=C/C=C/C=C/C
InChIKey: LHFKHAVGGJJQFF-UMYNZBAMSA-N
Theoretical properties:
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: COUMAFURYL
SMILES: O=c1c2c(oc(c1C(c3occc3)CC(=O)C)O)cccc2
InChIKey: VGVYRHYDNGFIGF-UHFFFAOYSA-N
Synonyms: COUMAFURYL, 117-52-2, Ratafin, Krumkil, Tomarin, Lurat, Mouse blues, Kill-Ko Rat, Cumafuryl, Caswell No. 005, 3-(1-Furyl-3-acetylethyl)-4-hydroxycoumarin, 3-(alpha-Acetonylfurfuryl)-4-hydroxycoumarin, 7ELL4M4VS8, EPA Pesticide Chemical Code 086001, BRN 1395342, 4-(2-Furyl)-4-(4-hydroxy-3-coumarinyl)-2-butanone, 4-(2-Furyl)-4-(4-hydroxy-3-kumarinyl)-2-butanon, DTXSID3041798, 2H-1-Benzopyran-2-one, 3-(1-(2-furanyl)-3-oxobutyl)-4-hydroxy-, 2H-1-Benzopyran-2-one, 3-[1-(2-furanyl)-3-oxobutyl]-4-hydroxy-, Coumarin, 3-(alpha-acetonylfurfuryl)-4-hydroxy-, 5-19-06-00391 (Beilstein Handbook Reference), 3-(alpha-Furyl-beta-acetylaethyl)-4-hydroxycumarin, RefChem:128233, DTXCID1021798, 204-195-5, Fumarin, Coumafuryl [ISO], 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one, Coumarin, 3-(.alpha.-acetonylfurfuryl)-4-hydroxy-, 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one, Cumafuryl [German], HSDB 7117, EINECS 204-195-5, UNII-7ELL4M4VS8, tomarine, Foumarin, Furmarin, 3-(alpha-Furyl-beta-acetylaethyl)-4-hydroxycumarin [German], 4-(2-Furyl)-4-(4-hydroxy-3-kumarinyl)-2-butanon [Czech], COUMAFURYL [MI], 3-(.alpha.-Acetonylfurfuryl)-4-hydroxycoumarin, SCHEMBL434596, SCHEMBL513899, orb3024521, SCHEMBL29405523, CHEBI:81858, COUMAFURYL, (+/-)-, MSK23012, MFCD00128012, Coumafuryl 100 microg/mL in Cyclohexane, 3-(a-acetonylfurfuryl)-4-hydroxycoumarin, DB-015662, HY-121244, NS00000511, Coumafuryl, PESTANAL(R), analytical standard, C18599, Coumarin, 3-(.alpha.-furylacetonyl)-4-hydroxy-, Q3277932, 3-(.alpha.-Furyl-.beta.-acetylaethyl)-4-hydroxycumarin, 3-[1-(2-furyl)-3-oxo-butyl]-4-hydroxy-chromen-2-one, 3-[1-(2-Furyl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one #, 2H-1-Benzopyran-2-one,3-[1-(2-furanyl)-3-oxobutyl]-4-hydroxy-, 3-[1-(Furan-2-yl)-3-oxobutyl]-4-hydroxy-2H-1-benzopyran-2-one, 4-(2-FURYL)-4-(4-HYDROXY-3-COUMARINYL)-2-BUTANONE [HSDB]
Theoretical properties:
molecular_formula: C17H14O5
molecular_weight: 298.29 g/mol
exact_mass: 298.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 76.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: White powder
color: White powder
melting_point: 124 °C
solubility: Solubility in water: 150 g/100 ml @ 20 °C /Sodium salt/
vapor_pressure: Very low at room temperature
Descriptions:
pubchem: Coumafuryl is a hydroxycoumarin.
wikipedia: Fumarin, also known as coumafuryl is a coumarin derivative, a structural analog of warfarin. It can be used as rodenticide.
SMILES: O=C(O)[C@@H](N)CCCC/N=c/1\nc(N)ccn1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)O
InChIKey: MDWUIKMWKDMPDE-IINAIABHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A zwitterion obtained by transfer of a proton from the carboxy group to the cytidine ring of lysidine. Nucleoside used in tRNA Ile2 at position 34. Ensures the tRNA only charges Ile and not Met.
Compound: 1,3-Indanedione
SMILES: O=C1c2c(cccc2)C(C1)=O
InChIKey: UHKAJLSKXBADFT-UHFFFAOYSA-N
Synonyms: 1,3-Indanedione, 1,3-INDANDIONE, 606-23-5, 1H-Indene-1,3(2H)-dione, 1,3-Diketohydrindene, Indan-1,3-dione, 1,3-Indanone, 4DJN7YG35G, NSC-6312, NSC-26329, J7.003C, DTXSID2060547, CHEBI:78877, RefChem:72848, DTXCID4042838, 210-109-7, indane-1,3-dione, indene-1,3-dione, MFCD00003779, Diketohydrindene, 2,3-dihydro-1H-indene-1,3-dione, INDANEDIONE-1,3, 1,3-Indandion, NSC 6312, 1,3-Dioxoindane, 1,3-Hydrindendione, 2-hydrocyclopenta[1,2-a]benzene-1,3-dione, 2h-indene-1,3-dione, 2-HYDROCYCLOPENTA(1,2-A)BENZENE-1,3-DIONE, EINECS 210-109-7, NSC 26329, UNII-4DJN7YG35G, BRN 1210061, indane 1, indane-1, indan-1, 1.3-Indandione, 2,3-Dihydro-1,3-dioxo-1H-indene, Indanedione-(1,3), indene-1,3(2h)-dione, indene-1,3-(2H)dione, 1,3-Indandione, 97%, 3-OXO-1-INDANONE, 1,3-Indanedione, 70%, INDANDIONE, 1,3-, SCHEMBL88188, 4-07-00-02344 (Beilstein Handbook Reference), SCHEMBL556352, CHEMBL283521, SCHEMBL2095985, SCHEMBL6606559, SCHEMBL29353628, NSC6312, 1,3-Indanedione;1,3-Indandione, 1,3-DIOXOBENZOCYCLOPENTANE, EX-A6026, NSC26329, STR03163, AC1334, EBC-14470, SBB058387, STK202114, AKOS000119648, CS-W007948, FI00530, AC-18310, FI158474, SY014846, DB-053673, I0012, NS00034407, ST45053911, EN300-18392, F790888, Q161510, Z57131040, InChI=1/C9H6O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4H,5H
Theoretical properties:
molecular_formula: C9H6O2
molecular_weight: 146.14 g/mol
exact_mass: 146.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00172 [mmHg]
Descriptions:
pubchem: 1,3-indandione is a member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups. It is a member of indanones, a beta-diketone and an aromatic ketone.
chebi: A member of the class of indanones that is indane in which the hydrogens at positions 2 and 4 have been replaced by oxo groups.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Indandione (sometimes simply indanedione) is an organic compound with the molecular formula C6H4(CO)2CH2.  It is a β-diketone with indane as its structural nucleus. It is a colorless or white solid, but old samples can appear yellowish or even green. It is a popular chemical scaffold (building block of various useful chemical compounds), and derivatives antagonize Vitamin K receptors.
Compound: 4-METHYLPYRIDINE
SMILES: n1ccc(C)cc1
InChIKey: FKNQCJSGGFJEIZ-UHFFFAOYSA-N
Synonyms: 4-METHYLPYRIDINE, 4-Picoline, 108-89-4, gamma-Picoline, Pyridine, 4-methyl-, p-Picoline, p-Methylpyridine, 4-methyl pyridine, gamma-Methylpyridine, Ba 35846, TJD6V9SSO7, DTXSID4021892, NSC-18252, DTXCID201892, CHEBI:32547, BA-35846, RefChem:46124, 203-626-4, 4-methyl-pyridine, 4-METHYL-D1-PYRIDINE, .gamma.-Picoline, NSC 18252, 4-Mepy, .gamma.-Methylpyridine, PICOLINE, GAMMA, MFCD00006440, 69046-49-7, Pyridine,4-(methyl-d)-(9ci), CAS-108-89-4, CCRIS 1723, HSDB 5386, EINECS 203-626-4, UNII-TJD6V9SSO7, gamma-picolin, AI3-24111, 4-pi-coline, para-Methylpyridine, Nicorandil Impurity 1, 4-Methylpyridine, 98%, 4-Methylpyridine, 99%, SCHEMBL947, NCIOpen2_007706, SCHEMBL12062, SCHEMBL40531, SCHEMBL52814, WLN: T6NJ D1, CHEMBL15544, SCHEMBL1077815, SCHEMBL1978752, SCHEMBL2254160, SCHEMBL2254907, SCHEMBL2951283, SCHEMBL3355877, SCHEMBL9902004, .GAMMA.-PICOLINE [MI], 4-METHYLPYRIDINE [HSDB], NSC18252, Tox21_201400, Tox21_302961, BBL011459, STL146571, AKOS000119191, EBC-627311, FM00460, RTE3_000025, NCGC00249042-01, NCGC00256613-01, NCGC00258951-01, 4-Picoline, analytical reference material, PD182276, 4-METHYL-PYRIDINE (GAMMA-PICOLINE), DB-031403, DB-185117, DB-358358, p-Picoline [UN2313]  [Flammable liquid], NS00015293, P0417, EN300-19109, PK04_181300, F094587, Q2189778, F0001-0182, InChI=1/C6H7N/c1-6-2-4-7-5-3-6/h2-5H,1H, 92075-35-9
Theoretical properties:
molecular_formula: C6H7N
molecular_weight: 93.13 g/mol
exact_mass: 93.057849228 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: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Obnoxious, sweetish odor
boiling_point: 292.8 °F at 760 mmHg (NTP, 1992)
melting_point: 38.5 °F (NTP, 1992)
density: 0.9548 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: Miscible with water at 20 °C
flash_point: 134 °F (NTP, 1992)
vapor_pressure: 5.77 [mmHg]
Descriptions:
pubchem: 4-methylpyridine is a methylpyridine in which the methyl substituent is at position 4.
chebi: A methylpyridine in which the methyl substituent is at position 4.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methylpyridine is the organic compound with the formula CH3C5H4N. It is one of the three isomers of methylpyridine. This pungent liquid is a building block for the synthesis of other heterocyclic compounds.  Its conjugate acid, the 4-methylpyridinium ion, has a pKa of 5.98, about 0.7 units above that of pyridine itself.
Compound: Spiropentadiene
SMILES: C1=CC12C=C2
InChIKey: JXGJFWLYGSVFBS-UHFFFAOYSA-N
Synonyms: Spiropentadiene, Spiro[2.2]penta-1,4-diene, 1727-65-7, US9R6MF2C7, DTXSID80565167, Spiro(2.2)penta-1,4-diene, RefChem:1098923, DTXCID60515943, Spiro[2.2]pentadiene, Spiropenta-1,4-diene, SCHEMBL769268, Q2797009
Theoretical properties:
molecular_formula: C5H4
molecular_weight: 64.08 g/mol
exact_mass: 64.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 5
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Spiropentadiene, or bowtiediene, is a hydrocarbon with formula C5H4. The simplest spiro-connected diene, it is very unstable—decomposing even below −100 °C—due to its high bond strain and does not occur in nature. Its synthesis was reported in 1991.
SMILES: O=C1NC(=O)C2C1C/3C(=CC2\C3=C(/c4ncccc4)\c5ccccc5)C(O)(c6ncccc6)c7ccccc7
InChIKey: DNTHHIVFNQZZRD-CYYJNZCTSA-N
Theoretical properties:
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: Pyrinuron
SMILES: O=[N+]([O-])c1ccc(NC(=O)NCc2cnccc2)cc1
InChIKey: CLKZWXHKFXZIMA-UHFFFAOYSA-N
Synonyms: Pyrinuron, PYRIMINIL, Pyriminyl, 53558-25-1, One Time, RH-787, 1-(3-Pyridylmethyl)-3-(4-nitrophenyl)urea, Caswell No. 718B, DLP 787, N-3-Pyridylmethyl-N'-p-nitrophenylurea, Q7BGS137YP, Urea, 1-nitrophenyl-3-(3-pyridylmethyl)-, 1-(4-Nitrophenyl)-N'-(3-pyridinylmethyl)urea, DLP-787, RefChem:177770, N-(3-pyridylmethyl)-N'-(p-nitrophenyl)urea, Vacor, 1-(4-Nitrophenyl)-3-(3-pyridylmethyl)urea, N-(4-Nitrophenyl)-N'-(3-pyridinylmethyl)urea, DTXSID1042360, 1-(4-nitrophenyl)-3-(pyridin-3-ylmethyl)urea, Urea, N-(4-nitrophenyl)-N'-(3-pyridinylmethyl)-, CHEMBL1528242, Pyrinuron [ANSI], HSDB 6460, EINECS 258-626-7, UNII-Q7BGS137YP, EPA Pesticide Chemical Code 104501, BRN 0490322, Pyrinuron?, PYRIMINIL [MI], PYRINURON [HSDB], 3-(4-nitrophenyl)-1-[(pyridin-3-yl)methyl]urea, 5-22-09-00313 (Beilstein Handbook Reference), MLS001232711, SCHEMBL146250, orb1910042, DTXCID9022360, SCHEMBL29374071, HMS2968P19, Tox21_302252, STK494478, AKOS003356375, 3-pyridylmethyl-3-(4-nitrophenyl)urea, N-3-pyridylmethyl-N'-p-nitrophenyl urea, NCGC00247371-01, NCGC00255836-01, AC-12692, SMR000678267, CAS-53558-25-1, DB-052359, NS00015456, ST50877271, N-(4-nitrophenyl)-N'-(3-pyridylmethyl)-urea, N-(4-Nitrophenyl)-N'-[(pyridin-3-yl)methyl]urea, Q7263605, [(4-nitrophenyl)amino]-N-(3-pyridylmethyl)carboxamide, F6668-3009
Theoretical properties:
molecular_formula: C13H12N4O3
molecular_weight: 272.26 g/mol
exact_mass: 272.09094026 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 99.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow, resembles cornmeal or yellow-green powder
color: Yellow, resembles cornmeal or yellow-green powder
melting_point: Decomposes at 433 °F (EPA, 1998)
solubility: In water, 4.81X10+2 mg/L at 25 °C /Estimated/
vapor_pressure: 3.39X10-9 mm Hg at 25 °C /Estimated/
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pyrinuron (Pyriminil, Vacor) is a chemical compound formerly used as a rodenticide. Commercial distribution was voluntarily suspended in 1979 and it is not approved by the Environmental Protection Agency for use in the United States.  If it is ingested by humans in high doses, it may selectively destroy insulin-producing beta cells in the pancreas causing type 1 diabetes. The neurodegeneration associated with Vacor is caused by its conversion to Vacor-mononucleotide (VMN) by NAMPT and VMN's subsequent activation of the NADase SARM1.
Compound: N,N'-Dibenzylethylenediamine
SMILES: N(Cc1ccccc1)CCNCc2ccccc2
InChIKey: JUHORIMYRDESRB-UHFFFAOYSA-N
Synonyms: N,N'-Dibenzylethylenediamine, 140-28-3, Benzathine, DBED, Benzatin, 1,2-Bis(benzylamino)ethane, N,N'-dibenzylethane-1,2-diamine, N,N'-Dibenzyl-1,2-ethylenediamine, C659VZ7P7T, NSC-5632, NSC-62936, DTXSID4048359, CHEBI:51344, RefChem:117182, DTXCID9028334, 205-408-4, N1,N2-Dibenzylethane-1,2-diamine, 1,2-Ethanediamine, N,N'-bis(phenylmethyl)-, N,N'-Dibenzyl-ethane-1,2-diamine, USAF DO-53, MFCD00004771, 1,2-Ethanediamine, N1,N2-bis(phenylmethyl)-, benzyl[2-(benzylamino)ethyl]amine, NSC 5632, ETHYLENEDIAMINE, N,N'-DIBENZYL-, Ethylenediamine,N'-dibenzyl-, WLN: R1M2M1R, 1, N,N'-bis(phenylmethyl)-, benzyl{2-[benzylamino]ethyl}amine, NCGC00166222-02, EINECS 205-408-4, BRN 0786668, UNII-C659VZ7P7T, N',N-Dibenzyl-ethylenediamine, AI3-23851, BENZATHINE [MI], N1,N2-Bis(phenylmethyl)-1,2-ethanediamine, SCHEMBL5764, 4-12-00-02321 (Beilstein Handbook Reference), MLS004800109, N,N'-dibenzylethylene diamine, N,N'-dibenzylethylene-diamine, CHEMBL193646, orb1705340, SCHEMBL10325242, n,n'-dibenzyl-1,2-diaminoethane, N1N2-Dibenzylethane-12-Diamine, NSC5632, N,N'-Dibenzyl-1,2-ethanediamine, NSC62936, STR05175, N,N'-Dibenzylethylenediamine, 97%, BBL002994, STK379515, AKOS005306729, benzyl-[2-(benzylamino)-ethyl]-amine, CCG-248022, FD37250, SB33325, NCGC00166222-01, AC-13104, HY-20512, N~1~,N~2~-Dibenzylethane-1,2-diamine, SMR001547335, SY004630, CS-0008847, D1807, NS00006909, ST50407880, EN300-207802, F033206, Q2896784, N,N inverted exclamation mark -Dibenzylethylenediamine, F0001-0480
Theoretical properties:
molecular_formula: C16H20N2
molecular_weight: 240.34 g/mol
exact_mass: 240.162648646 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 18
topological_polar_surface_area: 24.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzathine is a diamine. It is a conjugate base of a benzathine(1+).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Etofenprox
SMILES: O(c1cc(ccc1)COCC(c2ccc(OCC)cc2)(C)C)c3ccccc3
InChIKey: YREQHYQNNWYQCJ-UHFFFAOYSA-N
Synonyms: Etofenprox, 80844-07-1, Ethofenprox, 1-((2-(4-Ethoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxybenzene, Ethophenprox, Etofenproxum, DTXSID9032610, 0LD7P9153C, DTXCID7012610, CHEBI:39348, Benzene, 1-((2-(4-ethoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-, 1-{[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl}-3-phenoxybenzene, 2-(4-ethoxyphenyl)-2-methylpropyl-3-phenoxybenzyl ether, RefChem:139268, 407-980-2, Etofenprox [INN], MFCD00210287, 1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene, C25H28O3, Trebon, 1705649-55-3, 3-Phenoxybenzyl 2-(4-ethoxyphenyl)-2-methylpropyl ether, Etofenprox (INN), Etofenprox 10 microg/mL in Cyclohexane, Etofenprox 10 microg/mL in Acetonitrile, Etofenprox 100 microg/mL in Acetonitrile, Etofenprox-d5 100 Amicrog/mL in Acetone, Etofenproxum [Latin], 1-ethoxy-4-{2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl}benzene, 2-(4-Ethoxyphenyl)-2-methylpropyl 3-phenoxybenzyl ether, MTI 500, BRN 7047812, UNII-0LD7P9153C, Etofenprox (Standard), ETOFENPROX [MI], ETOFENPROX [JAN], 1-((2-(4-Ethoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy benzene, EC 407-980-2, ETOFENPROX [MART.], SCHEMBL27691, MLS004774036, orb1909177, CHEMBL2105573, SCHEMBL29497314, HY-B0816R, GLXC-25870, HY-B0816, MSK20209, Tox21_300378, 1-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]-4-ethoxy-benzene, alpha-((p-Ethoxy-beta,beta-dimethylphenethyl)oxy)-m-phenoxytoluene, AKOS015896468, DS-2089, NCGC00163891-01, NCGC00163891-02, NCGC00254410-01, AC-12690, SMR000855767, CAS-80844-07-1, DB-056465, CS-0012833, NS00002113, Etofenprox, PESTANAL(R), analytical standard, C18410, D09202, O10240, SR-01000883714, Q2415193, SR-01000883714-1, 3-Phenoxybenzyl-2-(4-ethoxyphenyl)-2-methylpropyl ether, 1-((2-(4-Ethoxyphenyl)-2-methylpropoxy)-methyl)-3-phenoxybenzene, .ALPHA.-((P-ETHOXY-B,B-DIMETHYLPHENETHYL)OXY)-M-PHENOXYTOLUENE, .alpha.-[(p-Ethoxy-.beta.,.beta.-dimethylphenethyl)oxy]-m-phenoxytoluene
Theoretical properties:
molecular_formula: C25H28O3
molecular_weight: 376.5 g/mol
exact_mass: 376.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 28
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Etofenprox is an aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol. It has a role as a pyrethroid ether insecticide. It is functionally related to a 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.
chebi: An aromatic ether that is the 3-phenoxybenzyl ether of 2-(4-ethoxyphenyl)-2-methylpropan-1-ol.
chembl: ETOFENPROX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Etofenprox is a pyrethroid derivative which is used as an insecticide. Mitsui Chemicals Agro Inc. is the main manufacturer of the chemical.  It is also used as an ingredient in flea medication for cats and dogs.
Compound: Morindone
SMILES: O=C1c2c(O)c(O)ccc2C(=O)c3c1ccc(c3O)C
InChIKey: BATFHSIVMJJJAF-UHFFFAOYSA-N
Synonyms: Morindone, 478-29-5, 1,2,5-trihydroxy-6-methylanthracene-9,10-dione, 9,10-Anthracenedione, 1,2,5-trihydroxy-6-methyl-, PB6GBU5T6V, 1,2,5-Trihydroxy-6-methyl-9,10-anthracenedione, DTXSID80197280, 1,2,5-trihydroxy-6-methyl-anthracene-9,10-dione, RefChem:159721, DTXCID90119771, 610-385-2, C10376, AC1L9DCT, Morindon, UNII-PB6GBU5T6V, SureCN10909836, CHEBI:7000, orb2814868, SCHEMBL10909836, SCHEMBL29359549, SCHEMBL30432375, 1,5,6-TRIHYDROXY-2-METHYL-ANTHRACENE-9,10-DIONE, 1,2,5-TRIHYDROXY-6-METHYL-9,10-DIHYDROANTHRACENE-9,10-DIONE, 1,2,5-trihydroxy-6-methylanthraquinone, C.I. 75430, NS00031727, ANTHRAQUINONE, 1,2,5-TRIHYDROXY-6-METHYL-, Q6912244
Theoretical properties:
molecular_formula: C15H10O5
molecular_weight: 270.24 g/mol
exact_mass: 270.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Morindone is a trihydroxyanthraquinone.
wikipedia: Morindone is an anthraquinone compound obtained from various Morinda species, especially M. tinctoria, but also M. citrifolia. Its principal use is as a dye, but it has also been investigated for anticancer and microbial uses.
Compound: 1-Androstenediol
SMILES: O[C@H]1C=C[C@@]2([C@@H]3[C@H]([C@H]4[C@]([C@@H](O)CC4)(C)CC3)CC[C@H]2C1)C
InChIKey: RZFGPAMUAXASRE-YSZCXEEOSA-N
Synonyms: 1-Androstenediol, 5323-27-3, J1.958.985D, UNII-V7W74907I7, 5alpha-androst-1-ene-3beta,17beta-diol, 3beta,17beta-Dihydroxy-5alpha-androst-1-ene, V7W74907I7, Androst-1-ene-3,17-diol, (3beta,5alpha,17beta)-, (3R,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17-diol, 5.ALPHA.-ANDROST-1-ENE-3.BETA.,17.BETA.-DIOL, ANDROST-1-ENE-3,17-DIOL, (3.BETA.,5.ALPHA.,17.BETA.)-, (1S,3aS,3bR,5aS,7R,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol, (1S,3aS,3bR,5aS,7R,9aR,9bS,11aS)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta(a)phenanthrene-1,7-diol, (3R,5S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-3H-cyclopenta(a)phenanthrene-3,17-diol, RefChem:74907, 3.BETA.,17.BETA.-DIHYDROXY-5.ALPHA.-ANDROST-1-ENE, SCHEMBL2187849, delta1-Androstene-3b,17b-diol, DTXSID60627737, 5a-Androst-1-ene-3?,17?-diol, delta1-Androstene-3beta,17beta-diol, AKOS027381594, DB01503, 5alpha-androst-1-en-3beta,17beta-diol, PD060323, NS00072770, Q27291643
Theoretical properties:
molecular_formula: C19H30O2
molecular_weight: 290.4 g/mol
exact_mass: 290.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1-Androstenediol, or 5α-androst-1-ene-3β,17β-diol, also known as 4,5α-dihydro-δ1-4-androstenediol, is a prohormone of 1-testosterone (Δ1-DHT). It has been used as a dietary supplement, and is identified by the World Anti-Doping Agency as a prohibited substance related to anabolic steroids.