JAZL/ChemGist-CHON huggingface dataset:
Compound: 426219-18-3
SMILES: O=C(NC)c1cc2c(cc(C3(O)c4n(cnc4)CC3)cc2)cc1
InChIKey: OZPFIJIOIVJZMN-UHFFFAOYSA-N
Synonyms: 426219-18-3, 6-(7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthamide, 426219-32-1, TAK-700 (Orteronel), 426219-23-0, Orteronel (racemate), TAK700, 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methylnaphthalene-2-carboxamide, TAK 700 racemate, CHEMBL1921977, 6-{7-hydroxy-5H,6H,7H-pyrrolo[1,2-c]imidazol-7-yl}-N-methylnaphthalene-2-carboxamide, Orteronel (racemic), Oteronel, 6-[7-hydroxy-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7-yl]-N-methyl-2-naphthamide, 426219-18-3 (racemic), TAK-700; Orteronel, TAK-700 (racemate), Orteronel (TAK-700), SCHEMBL312935, orb1301118, CHEBI:94965, OZPFIJIOIVJZMN-UHFFFAOYSA-N, GLXC-06820, HMS3651O03, HMS3870C13, EX-A2163, BDBM50358193, MFCD17677399, NSC764488, s1195, AKOS015919494, CCG-267549, CS-0422, NSC-764488, (+)-TAK-700, NCGC00346631-01, NCGC00346631-02, AC-32918, DA-42074, HY-10989, TS-09238, DB-070319, DB-229438, SW219642-1, Q6581305, BRD-A12409803-001-01-3, TAK-700|426219-18-3|TAK700, 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methyl-naphthalene-2-carboxamide
Theoretical properties:
molecular_formula: C18H17N3O2
molecular_weight: 307.3 g/mol
exact_mass: 307.132076794 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 67.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 6-(7-hydroxy-5,6-dihydropyrrolo[1,2-c]imidazol-7-yl)-N-methyl-2-naphthalenecarboxamide is a naphthalenecarboxamide.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 426001 through 427000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
SMILES: O=C(O[C@H]1[C@@H](O)[C@H](O)C[C@](C1)(O)C(=O)O)/C=C/c2cc(O)c(O)cc2
InChIKey: CWVRJTMFETXNAD-NXLLHMKUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid.
Compound: 4707-47-5
SMILES: O=C(OC)c1c(O)c(c(O)cc1C)C
InChIKey: UUQHKWMIDYRWHH-UHFFFAOYSA-N
Synonyms: 4707-47-5, Methyl 2,4-dihydroxy-3,6-dimethylbenzoate, Atraric acid, Methyl 3-methylorsellinate, Evernyl, Methyl beta-orcinolcarboxylate, Benzoic acid, 2,4-dihydroxy-3,6-dimethyl-, methyl ester, EVERNIATE, 12YH9T04QE, DTXSID9041653, DTXCID7021653, LRG-201, beta-Resorcylic acid, 3,6-dimethyl-, methyl ester, RefChem:815585, 225-193-0, Veramoss, Methyl atratate, Methyl atrarate, methyl2,4-dihydroxy-3,6-dimethylbenzoate, Methyl 3,6-dimethylresorcylate, MFCD00157202, .beta.-Resorcylic acid, 3,6-dimethyl-, methyl ester, methyl 2,4-dihydroxy-3,6-dimethyl-benzoate, Methyl .beta.-orcinolcarboxylate, 91061-32-4, Methyl 3,6-dimethyl-.beta.-resorcylate, UNII-12YH9T04QE, METHYL BETA-ORSELLINATE, Evernilox;, Verymoss;, Evernyl;, Methyl atratate;, Methyl beta-resorcinolcarboxylate, Rionyl;, EINECS 225-193-0, MOUSSE CRISTAL, MOSS SYNTH, Orsellinate-Beta-methyl, OAKMOSS SYNTHETIC, Atraric acid-methyl ester, Methyl atratate, >=98%, CBDivE_016254, MLS000517295, SCHEMBL113732, beta-Resorcyclic acid, 3,6-dimethyl-, methyl ester, CHEMBL508287, orb1297724, SCHEMBL29357076, METHYL .BETA.-ORSELLINATE, CHEBI:144127, HMS1579G21, HMS2267P05, HY-N2908, Tox21_301667, BBL028296, MSK3356-100Y, SBB064865, STK021597, AKOS005379221, EBC-459045, NCGC00247061-01, NCGC00255527-01, AC-37581, FM156031, SMR000127412, VS-08714, CAS-4707-47-5, DB-070774, CS-0023504, NS00012880, ST50408246, E75862, F210294, METHYL 3,6-DIMETHYL-2,4-DIHYDROXYBENZOATE, 2,4-Dihydroxy-3,6-dimethylbenzoic acid, methyl ester, 2,4-dihydroxyl-3,6-dimethylbenzoic acid methyl ester, Q15634313, 2,4-DIHYDROXY-3,6-DIMETHYL-BENZOIC ACID METHYL ESTER, Methyl 2,4-dihydroxy-3,6-dimethylbenzoate Solution in Ethanol, 100ug/mL
Theoretical properties:
molecular_formula: C10H12O4
molecular_weight: 196.20 g/mol
exact_mass: 196.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methyl beta-orcinolcarboxylate is a 4-hydroxybenzoate ester.
wikipedia: Atraric acid is a naturally occurring phenolic compound and ester with the IUPAC name methyl 2,4-dihydroxy-3,6-dimethylbenzoate and molecular formula C10H12O4. It occurs in the root-bark of Pygeum africanum and Evernia prunastri (Oakmoss). There is evidence to suggest that it has antiandrogenic activity in humans and its use in treatment of benign prostate hyperplasia, prostate cancer, and spinal and bulbar muscular atrophy has been investigated.
Compound: 2-Pyridinecarboxaldehyde
SMILES: O=Cc1ncccc1
InChIKey: CSDSSGBPEUDDEE-UHFFFAOYSA-N
Synonyms: 2-Pyridinecarboxaldehyde, Picolinaldehyde, 1121-60-4, Pyridine-2-carbaldehyde, 2-Formylpyridine, Pyridine-2-aldehyde, 2-Picolinaldehyde, 2-Pyridaldehyde, o-Nicotinaldehyde, Picolinic aldehyde, 2-Picolinealdehyde, 2-Pyridylaldehyde, 2-Pyridylcarboxaldehyde, alpha-Picolinaldehyde, KH86K8FHZ2, NSC-8951, DTXSID1061522, CHEBI:73012, RefChem:870728, DTXCID3033276, 214-333-6, Pyridine-2-carboxaldehyde, Picolinal, Pyridinecarboxaldehyde, 2-Pyridinecarbaldehyde, 26445-06-7, MFCD00006290, 2-Pyridine carboxaldehyde, 2-formyl-pyridine, 2-Pyridinealdehyde, 2-pyridylformaldehyde, .alpha.-Picolinaldehyde, NSC 8951, pyridine, 2-formyl-, formylpyridine, picolinealdehyde, picolin aldehyde, picoline aldehyde, pyridine aldehyde, 2-formyl pyridine, Pyridinecarbaldehyde, 2-Pyridinecarboxaldehyde; 2-Formylpyridine; 2-Picolinaldehyde; 2-Pyridaldehyde; Picolinic Aldehyde; Pyridine-2-aldehyde, pyridincarboxaldehyde, 2-pyridine aldehyde, EINECS 214-333-6, 2-pyridylcarbaldehyde, pyridine-carboxaldehyde, 2-pyridinecarboaldehyde, 2-pyridinecarboxaldeyde, pyridin-2-carbaldehyde, pyridin-2-yl-methanone, pyridine-2 carbaldehyde, pyridine-2-formaldehyde, pyridine2-carboxaldehyde, 2-pyridyl carboxaldehyde, 2-pyridyl-carboxaldehyde, (pyridin-2-yl)methanone, AI3-33230, 2-pyridine-carboxaldehyde, pyridine 2-carboxaldehyde, UNII-KH86K8FHZ2, EC 214-333-6, SCHEMBL4653, SCHEMBL55278, 2-Pyridinecarboxaldehyde, 99%, CHEMBL274794, orb3023785, SCHEMBL4276240, SCHEMBL4618243, SCHEMBL4620305, SCHEMBL5405609, SCHEMBL5749226, SCHEMBL8318736, Sodium Picosulfate Impurity 11, PYRIDIN-2-CARBOXALDEHYDE, SCHEMBL29396810, 2-Formylpyridine, Picolinaldehyde, NSC8951, Picolinaldehyde;Pyridine-2-aldehyde, BBL027574, EBC-03079, SBB004358, STL146657, AKOS000119317, AB00680, AC-5098, CS-W007336, FP05593, PS-9301, DB-015971, NS00005186, P0425, ST50213379, EN300-18999, D77679, F065201, doi:10.14272/CSDSSGBPEUDDEE-UHFFFAOYSA-N.1, Q4596887, F2190-0594, Z104472152, InChI=1/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5
Theoretical properties:
molecular_formula: C6H5NO
molecular_weight: 107.11 g/mol
exact_mass: 107.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 30 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.56 [mmHg]
Descriptions:
pubchem: 2-formylpyridine is a pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.
chebi: A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.
wikipedia: The Petrenko-Kritschenko reaction is a classic multicomponent-name reaction that is closely related to the Robinson–Schöpf tropinone synthesis, but was published 12 years earlier.
Compound: SCHEMBL29462271
SMILES: O=C(OCC)c1c2c3c(OC4c5c(cc(OC)cc5)CCN4C3)c(C)cc2n(c1CCC)C
InChIKey: MTMZSGQXRVRKSY-UHFFFAOYSA-N
Synonyms: SCHEMBL29462271, DTXSID701029771, Ethyl 9-methoxy-3,5-dimethyl-2-propyl-3,11,12,14-tetrahydro-6aH-indolo[4',5':5,6][1,3]oxazino[2,3-a]isoquinoline-1-carboxylate
Theoretical properties:
molecular_formula: C27H32N2O4
molecular_weight: 448.6 g/mol
exact_mass: 448.23620751 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 52.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Rubrosterone
SMILES: O=C1C=C2[C@@]3(O)[C@@](C(=O)CC3)(CC[C@@H]2[C@@]4([C@H]1C[C@@H](O)[C@H](C4)O)C)C
InChIKey: OMQCWEJQYPUGJG-DTDIXVHCSA-N
Synonyms: Rubrosterone, 19466-41-2, ND477TPA7H, (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-6,17-dione, DTXSID101029773, (2S,3R,5R,9R,10R,13S,14R)-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,15,16-decahydrocyclopenta(a)phenanthrene-6,17-dione, RefChem:180264, DTXCID301514978, Androst-7-ene-6,17-dione, 2,3,14-trihydroxy-, (2beta,3beta,5beta)-, Rubrosteron, 5.beta.-Androst-7-ene-6,17-dione, 2.beta.,3.beta.,14-trihydroxy-, Androst-7-ene-6,17-dione, 2,3,14-trihydroxy-, (2.beta.,3.beta.,5.beta.)-, 2,3,14-Trihydroxyandrost-7-ene-6,17-dione #, orb1681766, CHEMBL2087163, SCHEMBL13649197, OMQCWEJQYPUGJG-DTDIXVHCSA-N, MSK197355, AKOS030589873, FS-7139, DA-57569, HY-117484, CS-0066184, Q7376194, (2.BETA.,3.BETA.,5.BETA.)-2,3,14-TRIHYDROXYANDROST-7-ENE-6,17-DIONE, 2.BETA.,3.BETA.,14.ALPHA.-TRIHYDROXY-5.BETA.-ANDROST-7-ENE-6,17-DIONE
Theoretical properties:
molecular_formula: C19H26O5
molecular_weight: 334.4 g/mol
exact_mass: 334.17802393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 94.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rubrosterone is a steroid found in insects and plants. Due to its similarity with vertebral steroids, there has been some interest in the study of its effects on humans.
Compound: 3,4-divanillyltetrahydrofuran
SMILES: O1CC(Cc2cc(OC)c(O)cc2)C(C1)Cc3cc(OC)c(O)cc3
InChIKey: ROGUIJKVZZROIQ-UHFFFAOYSA-N
Synonyms: 3,4-divanillyltetrahydrofuran, 34730-78-4, 4-[[4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl]-2-methoxyphenol, DTXSID20956217, 4-((4-((4-hydroxy-3-methoxyphenyl)methyl)oxolan-3-yl)methyl)-2-methoxyphenol, RefChem:910647, DTXCID301384189, 3,4-Divanilyltetrahydrofuran, SCUTELLAREIN TETRAMETHYLETHER(RG), 3,4-Divanilyletrahydrofuran, divanillyltetrahydrofuran, 3,4-divanillyl tetrahydrofuran, CHEMBL405043, Creosol, alpha,alpha'-(tetrahydro-3,4-furandiyl)di-, SCHEMBL3470642, SCHEMBL30098864, ROGUIJKVZZROIQ-UHFFFAOYSA-N, (-) 3,4-divanillyl tetrahydrofuran, 4,4'-Dihydroxy-3,3'-dimethoxy-9,9'-epoxylignan, Q4634070, 4,4'-[Oxolane-3,4-diylbis(methylene)]bis(2-methoxyphenol), 4,4'-(Tetrahydrofuran-3,4-diyl)bis(methylene)bis(2-methoxyphenol)
Theoretical properties:
molecular_formula: C20H24O5
molecular_weight: 344.4 g/mol
exact_mass: 344.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3,4-Divanillyltetrahydrofuran is a lignan found in an Urtica dioica (stinging nettle) subspecies.  This same compound may also be found in other lignan-containing plant sources such as Linum usitatissimum (flax seed).
The compound has been found to occupy binding sites of sex hormone-binding globulin (SHBG), thereby reducing the ability of SHBG to bind additional steroid hormones such as estrogens and androgens, mostly testosterone and estradiol. Certain extracts of stinging nettle are therefore used by some bodybuilders in an effort to increase free testosterone.
Compound: Agmatidine
SMILES: O1[C@@H](n2c(nc(=N)cc2)NCCCCNC(=N)N)[C@H](O)[C@@H]([C@H]1CO)O
InChIKey: NHQSDCRALZPVAJ-HJQYOEGKSA-N
Synonyms: Agmatidine, 2-agmatinylcytidine, agm(2)C, 1221169-70-5, RD252EB5W3, CHEBI:64329, N-(4-carbamimidamidobutyl)-4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydropyrimidin-2-amine, agm2C, RefChem:926799, N-(4-((1,4-Dihydro-4-imino-1-beta-D-ribofuranosyl-2-pyrimidinyl)amino)butyl)guanidine, Uridine Impurity 13, orb2815549, SCHEMBL29409250, DTXSID701029783, Q4692957, N-(4-Carbamimidamidobutyl)-4-imino-1-(beta-D-ribofuranosyl)-1,4-dihydro-2-pyrimidinamine, GUANIDINE, N-(4-((1,4-DIHYDRO-4-IMINO-1-.BETA.-D-RIBOFURANOSYL-2-PYRIMIDINYL)AMINO)BUTYL)-, N-(4-((1,4-DIHYDRO-4-IMINO-1-.BETA.-D-RIBOFURANOSYL-2-PYRIMIDINYL)AMINO)BUTYL)GUANIDINE
Theoretical properties:
molecular_formula: C14H25N7O4
molecular_weight: 355.39 g/mol
exact_mass: 355.19680230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 25
topological_polar_surface_area: 188 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Agmatidine is cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine. It is functionally related to an agmatine.
chebi: Cytidine in which the 2-keto group on the cytosine ring is substituted by the amino group of agmatine.
wikipedia: Agmatidine (2-agmatinylcytidine, symbol C+ or agm2C) is a modified cytidine present in the wobble position of the anticodon of several archaeal AUA decoding tRNAs. Agmatidine is essential for correct decoding of the AUA codon in many archaea and is required for aminoacylation of tRNAIle2 with isoleucine.
SMILES: O=C(OCC[N+](C)(C)C)/C=C/c1cc(OC)c(O)c(c1)OC
InChIKey: HUJXHFRXWWGYQH-UHFFFAOYSA-O
Theoretical properties:
Physical properties:
Descriptions:
chebi: An acylcholine in which the acyl group specified is sinapoyl.
Compound: 1,2-Diphenylethane
SMILES: c1(ccccc1)CCc2ccccc2
InChIKey: QWUWMCYKGHVNAV-UHFFFAOYSA-N
Synonyms: 1,2-Diphenylethane, BIBENZYL, 103-29-7, Dibenzyl, 1,2-Dihydrostilbene, Dibenzil, sym-Diphenylethane, 2-phenylethylbenzene, Benzene, 1,1'-(1,2-ethanediyl)bis-, DTXSID8041668, NSC-30686, 007C07V77Z, DTXCID6021668, CHEBI:34047, 1,1'-(1,2-ethanediyl)bis(benzene), RefChem:119638, 203-096-4, (2-Phenylethyl)benzene, s-Diphenylethane, Dihydrostilbene, 1,2-Diphenylethane, s, Ethane, 1,2-diphenyl-, MFCD00004796, NSC 30686, 1,2-Diphenylethane;Dibenzil, 1,1'-ethane-1,2-diyldibenzene, Ethane,2-diphenyl-, WLN: R2R, 1, s, Benzene,1'-(1,2-ethanediyl)bis-, Bibenzyl, Dibenzyl, Dihydrostilbene, EINECS 203-096-4, AI3-06161, UNII-007C07V77Z, BIBENZYL [MI], 1,2-Diphenylethane(sym), (2-Phenylethyl)benzene #, SCHEMBL62125, SCHEMBL69726, ghl.PD_Mitscher_leg0.651, 1,2-diphenylethane; Dibenzyl, SCHEMBL147614, SCHEMBL158396, SCHEMBL158694, SCHEMBL159206, SCHEMBL216358, SCHEMBL719290, SCHEMBL817116, CHEMBL440895, orb3023410, SCHEMBL1931320, SCHEMBL6576818, NSC8789, Bibenzyl, ReagentPlus(R), 99%, NSC-8789, NSC30686, STR04546, Tox21_300820, 1,1'-(Ethane-1,2-diyl)dibenzene, AC7926, LMPK13090043, AKOS002312382, NCGC00248184-01, NCGC00254724-01, (phenylethyl)benzene;(phenylethyl)-benzen, Bibenzyl, Vetec(TM) reagent grade, 98%, CAS-103-29-7, FB172652, SY010896, B0459, CS-0007551, NS00012209, ST50406346, EN300-18242, AB-131/40879352, F226679, Q1956404, F1791-1265, InChI=1/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H
Theoretical properties:
molecular_formula: C14H14
molecular_weight: 182.26 g/mol
exact_mass: 182.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,2-dihydrostilbene is a diphenylethane that is the 1,2-dihydro derivative of stilbene.
chebi: A diphenylethane that is the 1,2-dihydro derivative of stilbene.
wikipedia: Benzil (i.e. Bz2, systematically known as 1,2-diphenylethane-1,2-dione) is the organic compound with the formula (C6H5CO)2, generally abbreviated (PhCO)2. This yellow solid is one of the most common diketones. Its main use is as a photoinitiator in polymer chemistry.
Compound: Imidocarb
SMILES: O=C(Nc1cc(C2=NCCN2)ccc1)Nc3cc(C4=NCCN4)ccc3
InChIKey: SCEVFJUWLLRELN-UHFFFAOYSA-N
Synonyms: Imidocarb, 27885-92-3, 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea, Imidocarbe, Imidocarbo, Imidocarbum, 1,3-Bis(3-(2-imidazolin-2-yl)phenyl)urea, N,N'-Bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea, 1,3-Bis(3-(2-imidazolin-2-yl)phenyl)harnstoff, 8USS3K0VDH, Urea, N,N'-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-, DTXSID0048345, CHEBI:51804, Urea, N,N'-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)-, 1,3-bis(3-(4,5-dihydro-1H-imidazol-2-yl)phenyl)urea, N,N'-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea, Hydrochloride, Imidocarb, RefChem:56333, Dihydrochloride, Imidocarb, DTXCID5028320, 248-711-7, Imizol, TCMDC-124304, MFCD00693581, CARBANILIDE, 3,3'-DI-2-IMIDAZOLIN-2-YL-, CHEMBL427342, NSC 51189, Imidocarb (INN), 3,3'-Di-2-imidazolin-2-ylcarbanilide, IMIDOCARB [INN], Imidocarb [INN:BAN], MLS001336005, Imidocarbe [INN-French], Imidocarbum [INN-Latin], Imidocarbo [INN-Spanish], NSC51189, Imidocarb 100 microg/mL in Methanol, SMR000875323, EINECS 248-711-7, UNII-8USS3K0VDH, BRN 0964732, Imizad (dipropionate), Imizol (dipropionate), 1,3-bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea;propanoic acid, IMIDOCARB [MI], 4A65 (dihydrochloride), IMIDOCARB [MART.], Imizocarb (dihydrochloride), Imizol [veterinary] (TN), TimTec1_002508, 5-25-11-00011 (Beilstein Handbook Reference), SCHEMBL203921, cid_114961, orb2565968, orb3139735, SCHEMBL29504223, BDBM79241, MSK7182, HMS1541B22, KUC108633N, MSK7182-100AM, FD7211, MMV665810, NSC766768, STK379516, AKOS005449571, MSK7182-1000M, DB11521, EBC-198024, KS-5199, KSC-19-203, NSC-766768, NCGC00174046-01, ST038533, DB-014824, HY-135611, Imidocarb Solution in Methanol, 1000ug/mL, CS-0113606, NS00000020, D08069, EN300-7357087, Q908851, Imidocarb Solution in Acetonitrile/Methanol, 100ug/mL, 1,3-bis[3-(2-imidazolin-2-yl)phenyl]urea;propionic acid, N,N'-Bis[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]urea #, N-(3-(2-imidazolin-2-yl)phenyl)[(3-(2-imidazolin-2-yl)phenyl)amino]carboxamide
Theoretical properties:
molecular_formula: C19H20N6O
molecular_weight: 348.4 g/mol
exact_mass: 348.16985928 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 26
topological_polar_surface_area: 89.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Imidocarb is a member of ureas. It has a role as an antiprotozoal drug.
wikipedia: Imidocarb is a urea derivative used in veterinary medicine as an antiprotozoal agent for the treatment of infection with Babesia (babesiosis) and other parasites.
Compound: Ammonium nonanoate
SMILES: O=C([O-])CCCCCCCC.[NH4+]
InChIKey: KLIDOSBTXDALBI-UHFFFAOYSA-N
Synonyms: Ammonium nonanoate, Ammonium pelargonate, Pelargonic acid ammonium salt, Nonanoic acid, ammonium salt (1:1), Nonnarcotic acid, ammonium salt, UNII-K1X429F0DP, K1X429F0DP, DTXSID3051387, RefChem:112185, DTXCID4029989, 63718-65-0, azanium;nonanoate
Theoretical properties:
molecular_formula: C9H21NO2
molecular_weight: 175.27 g/mol
exact_mass: 175.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 12
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Ammonium nonanoate is a nonsystemic, broad-spectrum contact herbicide that has no soil activity.  It can be used for the suppression and control of weeds, including grasses, vines, underbrush, and annual/perennial plants, including moss, saplings, and tree suckers.  Ammonium nonanoate is marketed as an aqueous solutions, at room temperature at its maximum concentration in water (40%).  Solutions are colorless to pale yellow liquid with a slight fatty acid odor. It is stable in storage. Ammonium nonanoate exists as white crystals.
Ammonium nonanoate is made from ammonia and nonanoic acid, a carboxylic acid widely distributed in nature, mainly as derivatives (esters) in such foods as apples, grapes, cheese, milk, rice, beans, oranges, and potatoes and in many other nonfood sources.
Compound: 3,5-DIHYDROXYBENZOIC ACID
SMILES: O=C(O)c1cc(O)cc(c1)O
InChIKey: UYEMGAFJOZZIFP-UHFFFAOYSA-N
Synonyms: 3,5-DIHYDROXYBENZOIC ACID, 99-10-5, alpha-Resorcylic acid, 5-Carboxyresorcinol, Benzoic acid, 3,5-dihydroxy-, NSC 22948, 2WC5LMO6L1, NSC-22948, DTXSID8059184, CHEBI:39912, RefChem:486870, DTXCID3049093, 202-730-7, 3,5-DIHYDROXYBENZOATE, a-resorcylic acid, MFCD00002512, 3,5-Dihydroxybenzoicacid, 3,5-Dihydroxy benzoic acid, .alpha.-Resorcylic acid, Terbutaline EP Impurity A, 3,5-Dihydroxy-benzoic acid, CHEMBL95308, 3,5-Dihydroxybenzoic acid, 97%, 3,5-dihydroxybenzoic acid (alpha-resorcylic acid), UNII-2WC5LMO6L1, 145639-71-0, 34D, EINECS 202-730-7, BRN 2207864, AI3-52338, ??-resorcylic acid, 3,5-dihyroxybenzoic acid, 3_5_dihydroxybenzoic_acid, 3,5-dihydroxylbenzoic acid, 3,5-Dihydroxybenzoate, IX, SCHEMBL28106, 4-10-00-01501 (Beilstein Handbook Reference), GTPL5783, orb1310485, SCHEMBL6631098, SCHEMBL6635176, SCHEMBL22660297, 3,5-Dihydroxybenzoic acid (NIST), NSC22948, STR02341, BBL019762, BDBM50336490, EBC-03977, s6160, SBB058836, STL146349, AKOS005721135, AB00234, AC-1166, CS-W016276, FD22103, HY-W015560, PS-4051, AC-10253, SY003472, DB-028292, 3,5-Dihydroxybenzoic acid (ACD/Name 4.0), D0570, D2554, NS00001748, ST50824444, T0570, 3,5-Dihydroxybenzoic Acid (?-Resorcylic Acid), EN300-112021, P16552, AE-562/40806860, alpha-Resorcylic Acid (3,5-Dihydroxybenzoic Acid), F235192, Q4634089, TERBUTALINE SULFATE IMPURITY A [EP IMPURITY], F0001-2331, Z1255485190, 3,5-Dihydroxybenzoic acid, Vetec(TM) reagent grade, 97%, InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11, 19991-00-5, alpha-Resorcylic acid, 3,5-Dihydroxybenzoic Acid,Terbutaline Sulphate Imp. A (EP), 3,5-Dihydroxybenzoic acid, alpha-Resorcylic Acid, NSC 22948, 5-Carboxyresorcinol, Terbutaline Imp. A (EP)
Theoretical properties:
molecular_formula: C7H6O4
molecular_weight: 154.12 g/mol
exact_mass: 154.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 237 °C
vapor_pressure: 0.0000021 [mmHg]
Descriptions:
pubchem: 3,5-dihydroxybenzoic acid is a dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5. It has a role as a metabolite. It is a dihydroxybenzoic acid and a member of resorcinols. It is functionally related to a benzoic acid.
chebi: A dihydroxybenzoic acid in which the hydroxy groups are located at positions 3 and 5.
wikipedia: 3,5-Dihydroxybenzoic acid (α-resorcylic acid) is a dihydroxybenzoic acid. It is a colorless solid.