JAZL/ChemGist-CHON huggingface dataset:
Compound: N-METHYLHYDROXYLAMINE
SMILES: ONC
InChIKey: CPQCSJYYDADLCZ-UHFFFAOYSA-N
Synonyms: N-METHYLHYDROXYLAMINE, Methylhydroxylamine, 593-77-1, V8920J3L6R, DTXSID10208035, RefChem:163839, DTXCID30130526, N-Hydroxymethylamine, Methanamine, N-hydroxy-, N-hydroxymethanamine, Hydroxylamine, N-methyl-, N-Methyl-hydroxylamine, methylhydroxyamine, N-methylhydroxyamine, NCI-C60066, BRN 1730792, UNII-V8920J3L6R, methyl hydroxylamine, NSM, methyl-hydroxyl-amine, N-methyl hydroxylamine, N-methylhydroxyl-amine, CH3NHOH, M-HA, methane, N-hydroxyamino-, SCHEMBL27671, 4-04-00-03299 (Beilstein Handbook Reference), SCHEMBL192315, SCHEMBL717734, METHYLHYDROXYLAMINE, N-, CHEMBL144761, SCHEMBL1487965, SCHEMBL2187529, SCHEMBL5691319, SCHEMBL7227240, SCHEMBL7264705, SCHEMBL7540905, SCHEMBL8965233, SCHEMBL10970321, AKOS006229062, DB-188807, Q18378717
Theoretical properties:
molecular_formula: CH5NO
molecular_weight: 47.057 g/mol
exact_mass: 47.037113783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 32.3 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: N-Methylhydroxylamine or methylhydroxylamine is a hydroxylamine derivative with a methyl group replacing one of the hydrogens of the amino group. It is an isomer of methoxyamine and aminomethanol. It decomposes in an exothermic reaction (-63 kJ/mol) into methane and azanone unless stored as a hydrochloride salt.
The compound is commercially available as its hydrochloride salt. This can be produced by electrochemical reduction of nitromethane in hydrochloric acid using a copper anode and a graphite cathode.
Compound: sappanol
SMILES: O1c2c(ccc(c2)O)[C@H](O)[C@@](C1)(O)Cc3cc(O)c(O)cc3
InChIKey: MPGFEHZDABUJFR-JKSUJKDBSA-N
Synonyms: sappanol, 111254-19-4, 98CDE6U7UL, DTXSID501031877, (3R,4S)-3-((3,4-Dihydroxyphenyl)methyl)-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol, (3R,4S)-3-[(3,4-dihydroxyphenyl)methyl]-3,4-dihydro-2H-1-benzopyran-3,4,7-triol, (3R,4S)-3-((3,4-dihydroxyphenyl)methyl)-2,4-dihydrochromene-3,4,7-triol, RefChem:1050273, DTXCID501516875, UNII-98CDE6U7UL, 2H-1-Benzopyran-3,4,7-triol, 3-((3,4-dihydroxyphenyl)methyl)-3,4-dihydro-, (3R,4S)-, 2H-1-Benzopyran-3,4,7-triol, 3-((3,4-dihydroxyphenyl)methyl)-3,4-dihydro-, (3R-cis)-, SCHEMBL166681, CHEMBL477779, orb1990557, AKOS000277026, FS-8015, Q17747328, (3R,4S)-3-(3,4-Dihydroxybenzyl)chromane-3,4,7-triol
Theoretical properties:
molecular_formula: C16H16O6
molecular_weight: 304.29 g/mol
exact_mass: 304.09468823 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SAPPANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sappanol is a 3,4-dihydroxyhomoisoflavan, a type of homoisoflavonoid, that can be found in Caesalpinia sappan.
SMILES: O=C(NO)/C=C/c1cc2nc(CCCC)n(c2cc1)CCN(CC)CC
InChIKey: JHDKZFFAIZKUCU-ZRDIBKRKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxamic acid that is <em>N</em>-hydroxyacrylamide which is substituted at position 3 by a 2-butyl-1-[2-(diethylamino)ethyl]-1<em>H</em>-benzimidazol-5-yl group (the <i>E</i> isomer). An orally available pan-histone deacetylase inhibitor with demonstrated activity in the treatment of advanced solid tumours.
chembl: PRACINOSTAT is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C/1c2c(OC\C1=C/c3cc(O)c(O)cc3)cc(O)cc2
InChIKey: KVYZXXBTJHJISR-BJMVGYQFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SAPPANONE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1c2c(OC[C@]13c4c(c(O)c(OC)c(c4)OC)C3)cc(O)cc2O
InChIKey: DXRXYPLZQXGUBC-GOSISDBHSA-N
Theoretical properties:
molecular_formula: C18H16O7
molecular_weight: 344.3 g/mol
exact_mass: 344.08960285 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Scillavone B
SMILES: O=C1c2c(O)c(OC)c(OC)cc2OC[C@@H]1Cc3cc(O)c(O)cc3
InChIKey: IWDPSYVRXCJSRF-JTQLQIEISA-N
Synonyms: Scillavone B, GMT9EZY9E2, 1105671-01-9, DTXSID901031879, RefChem:181885, DTXCID901516877, (3S)-3-((3,4-dihydroxyphenyl)methyl)-5-hydroxy-6,7-dimethoxy-2,3-dihydrochromen-4-one, UNII-GMT9EZY9E2, (3S)-3-((3,4-Dihydroxyphenyl)methyl)-2,3-dihydro-5-hydroxy-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-((3,4-dihydroxyphenyl)methyl)-2,3-dihydro-5-hydroxy-6,7-dimethoxy-, (3S)-, SCHEMBL29906184
Theoretical properties:
molecular_formula: C18H18O7
molecular_weight: 346.3 g/mol
exact_mass: 346.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Scillavone B is a homoisoflavone that can be isolated from the bulbs of Scilla scilloides (Barnardia japonica).
Compound: Oxacyclohexadecan-2-one
SMILES: O=C1OCCCCCCCCCCCCCC1
InChIKey: FKUPPRZPSYCDRS-UHFFFAOYSA-N
Synonyms: Oxacyclohexadecan-2-one, 106-02-5, Cyclopentadecanolide, Exaltolide, Pentalide, Muskolactone, Thibetolide, Pentadecan-15-olide, PENTADECALACTONE, omega-Pentadecalactone, FEMA No. 2840, EXALTEX, OK17S3S98K, DTXSID6044359, NSC-36763, DTXCID4024359, Pentadecanoic acid, 15-hydroxy-, xi-lactone, CPE-215, 15-Hydroxypentadecanoic acid-epsilon-lactone, RefChem:857011, 203-354-6, Pentadecanolide, 15-Pentadecanolide, Muskalactone, 15-Pentadecanolactone, 2-Pentadecalone, 1-oxacyclohexadecan-2-one, 1,15-Pentadecanolide, Pentadecanolactone, 1-Oxa-2-cyclohexadecanone, w-pentadecalactone, 15-Hydroxypentadecanoic acid lactone, MFCD00039667, Cyclopentadecanolactone, pentadecano-15-lactone, NSC 36763, 15-Hydroxypentadecanoic acid, lactone, Pentadecanoic acid, 15-hydroxy-, .xi.-lactone, NSC36763, 36486-90-5, UNII-OK17S3S98K, CCRIS 3682, ?-Pentadecalactone, cyclopentadecalactone, EINECS 203-354-6, 14-Oxytetradecane carbonic acid lactone, Pentadecanolide, 98%, 15-Oxypentadecenlactone, .OMEGA.-LACTONE, 1,15 -pentadecanolide, EXALTOLIDE [MI], 1, 15-Pentadecanolide, AI3-30956, 2-oxacyclohexadecan-1-one, EC 203-354-6, PENTADECALACTONE [II], SCHEMBL114310, orb1298182, SCHEMBL6356023, .OMEGA.-PENTADECALACTONE, CHEMBL3560504, FEMA 2840, Pentadecanoic acid, .xi.-lactone, CHEBI:177420, Pentadecanolide, analytical standard, OMEGA-PENTADECALACTONE [FCC], Tox21_301123, EBC-04422, MSK014029, Oxacyclohexadecan-2-one, 9CI, 8CI, STL560823, 15-HYDROXYPENTADECA-NOIC ACID, omega-Pentadecalactone, >=98%, FG, AKOS015964064, AC-9864, HY-W035362, MSK014029-100B, .OMEGA.-PENTADECALACTONE [FHFI], NCGC00248297-01, NCGC00255022-01, AS-57924, BP-14096, CAS-106-02-5, FC167545, SY048339, DB-040675, CS-0085751, NS00007638, P0985, Pentadecanolide, puriss., >=99.0% (GC), ST50330570, EN300-254580, F20373, Pentadecanolide Solution in Acetone, 100ug/mL, F229729, Q9251595, BRD-K36982194-001-01-6, Z57959539, Pentadecanoic acid, 15-hydroxy-, laquo Xiraquo -lactone
Theoretical properties:
molecular_formula: C15H28O2
molecular_weight: 240.38 g/mol
exact_mass: 240.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 137.00 °C. @ 2.00 mm Hg
melting_point: 52 - 53 °C
Descriptions:
pubchem: Cyclopentadecanolide is a macrolide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclopentadecanolide is an organic compound with the formula (CH2)14CO2.  A colorless solid, it is classified as macrolide lactone.  It has some use in perfumery.
Compound: Liafensine
SMILES: n1nc(-c2cc3c([C@H](c4cc5c(cccc5)cc4)CN(C3)C)cc2)ccc1N
InChIKey: VCIBGDSRPUOBOG-QFIPXVFZSA-N
Synonyms: Liafensine, 1198790-53-2, BMS-820836, liafensina, R34ID086Z6, BMS 820836, DTXSID60152610, 6-[(4S)-2-Methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine, liafensinum, 6-((4S)-2-METHYL-4-(NAPHTHALEN-2-YL)-1,2,3,4-TETRAHYDROISOQUINOLIN-7-YL)PYRIDAZIN-3-AMINE, RefChem:153326, DTXCID5075101, Liafensine [USAN:INN], UNII-R34ID086Z6, 3-Pyridazinamine, 6-[(4S)-1,2,3,4-tetrahydro-2-methyl-4-(2-naphthalenyl)-7-isoquinolinyl]-, 6-[(4S)-2-methyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinolin-7-yl]pyridazin-3-amine, 3-Pyridazinamine, 6-((4S)-1,2,3,4-tetrahydro-2-methyl-4-(2-naphthalenyl)-7-isoquinolinyl)-, Liafensine [USAN], LIAFENSINE [INN], Liafensine (USAN/INN), LIAFENSINE [WHO-DD], orb1696481, SCHEMBL1120067, CHEMBL2364614, SCHEMBL29376965, CHEBI:177531, VCIBGDSRPUOBOG-QFIPXVFZSA-N, GLXC-03901, BDBM50459930, AKOS032946316, DB14878, (S)-6-(2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine, HY-19907, CS-0016946, D10443, Q18353685, (5)-6-(2-methyl-4-(naphthalen-2-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl)pyridazin-3-amine, 6-[(4s)-2-methyl-4-(2-naphthyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridazin-3-amine
Theoretical properties:
molecular_formula: C24H22N4
molecular_weight: 366.5 g/mol
exact_mass: 366.18444672 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 55 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Liafensine is a member of isoquinolines.
chembl: LIAFENSINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Liafensine (DB104, formerly BMS-820836) is a serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI) or a triple reuptake inhibitor (TRI) for the treatment of major depressive disorder. It works by blocking the reuptake of 5-HT, NE, and DA, three key neurotransmitters in the brain, which may help alleviate symptoms of depression by enhancing their availability in synaptic spaces. This mechanism differentiates it from many existing antidepressants, such as selective serotonin reuptake inhibitors (SSRIs) or serotonin-norepinephrine reuptake inhibitors (SNRIs), by also targeting dopamine pathways.
Compound: (+)-viridicatumtoxin B
SMILES: O=C1c2c(O)c3c(O)cc(OC)c4c3c(c2C(=O)[C@@]5([C@@]1(O)C(=O)C(=C(O)C5)C(=O)N)O)C[C@@]64C(=CCCC6(C)C)C
InChIKey: SSOXEPGCLBSNOP-OIFRRMEBSA-N
Synonyms: (+)-viridicatumtoxin B, (4'R,6S,9'S)-4',8',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethyl-3',6',10'-trioxospiro[cyclohexene-6,18'-pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2(11),7,12,14,16-hexaene]-7'-carboxamide, (1S,4'r,9's)-4',8',9',12',14'-Pentahydroxy-16'-methoxy-2,6,6-trimethyl-3',6',10'-trioxospiro(cyclohexane-1,18'-pentacyclo(11.6.1.0,.0,.0,)icosane)-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidate, (1S,4'r,9's)-4',8',9',12',14'-Pentahydroxy-16'-methoxy-2,6,6-trimethyl-3',6',10'-trioxospiro[cyclohexane-1,18'-pentacyclo[11.6.1.0,.0,.0,]icosane]-1'(20'),2,2'(11'),7',12',14',16'-heptaene-7'-carboximidate, (4'R,6S,9'S)-4',8',9',12',14'-pentahydroxy-16'-methoxy-1,5,5-trimethyl-3',6',10'-trioxospiro(cyclohexene-6,18'-pentacyclo(11.6.1.02,11.04,9.017,20)icosa-1(20),2(11),7,12,14,16-hexaene)-7'-carboxamide, RefChem:67560, SCHEMBL19175794, CHEBI:218823
Theoretical properties:
molecular_formula: C30H29NO10
molecular_weight: 563.6 g/mol
exact_mass: 563.17914612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 2
heavy_atom_count: 41
topological_polar_surface_area: 205 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-viridicatumtoxin B is a member of tetracyclines.
wikipedia: Viridicatumtoxin B is a fungus-derived tetracycline-like antibiotic discovered in 2008. It was isolated from small amounts of penicillium fungi.
Analogs lacking a hydroxyl group were even more effective than the original against Gram-positive bacteria.
Concerns about solubility, biodegradation, availability and other issues must be resolved before clinical development begins.
Compound: Diethyl phenylmalonate
SMILES: O=C(OCC)C(c1ccccc1)C(=O)OCC
InChIKey: FGYDHYCFHBSNPE-UHFFFAOYSA-N
Synonyms: Diethyl phenylmalonate, 83-13-6, Propanedioic acid, phenyl-, diethyl ester, Phenylmalonic acid diethyl ester, Malonic acid, phenyl-, diethyl ester, EINECS 201-456-5, NSC 53560, AI3-07022, DTXSID7058886, RefChem:133436, DTXCID2048325, Malonic acid, phenyl, diethyl ester, Propanedioic acid, phenyl, diethyl ester, Malonic acid, phenyl, diethyl ester (8CI), Malonic acid, phenyl-, diethyl ester (8CI), Propanedioic acid, 2phenyl, 1,3diethyl ester, 201-456-5, FGYDHYCFHBSNPE-UHFFFAOYSA-N, InChI=1/C13H16O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H, Diethyl 2-phenylmalonate, diethyl 2-phenylpropanedioate, 1,3-diethyl 2-phenylpropanedioate, MFCD00009144, XVQ6PE5CLT, Propanedioic acid, 2-phenyl-, 1,3-diethyl ester, NSC-53560, DIETHYLPHENYLMALONATE, diethyl 2-phenylpropane-1,3-dioate, Ethyl phenylmalonate, diethyl-phenylmalonate, UNII-XVQ6PE5CLT, PhCH(CO2Et)2, Diethyl phenylpropanedioate, CBMicro_047868, Diethyl 2-phenylmalonate #, Diethyl phenylmalonate, 98%, SCHEMBL266419, SCHEMBL9397945, phenyl-malonic acid diethyl ester, NSC8126, NSC-8126, NSC53560, 2-Phenyl-malonic acid diethyl ester, SBB058600, AKOS003671792, 2-phenyl-propanedioic acid diethyl ester, AC-19988, AS-14253, SY033136, BIM-0047923.P001, DB-056683, CS-0036888, NS00038239, P0311, ST50308083, EN300-85265, W18251, F241073, SR-01000196305, SR-01000196305-1, Q18351725, F0001-2125
Theoretical properties:
molecular_formula: C13H16O4
molecular_weight: 236.26 g/mol
exact_mass: 236.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diethyl phenylmalonate is an aromatic malonic ester used in the synthesis of moderate to long lasting barbiturates such as phenobarbital.
Compound: 2-Methyl-6-nitrobenzoic anhydride
SMILES: O=[N+]([O-])c1c(c(ccc1)C)C(=O)OC(=O)c2c([N+](=O)[O-])cccc2C
InChIKey: YEKPNMQQSPHKBP-UHFFFAOYSA-N
Synonyms: 2-Methyl-6-nitrobenzoic anhydride, 434935-69-0, EC8MK6FE8B, DTXSID60440549, RefChem:88208, DTXCID70391371, 628-525-6, MFCD06797117, (2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate, 6-Nitro-o-toluic Anhydride, Benzoic acid, 2-methyl-6-nitro-, anhydride, C16H12N2O7, 2-methyl-6-nitrobenzoic acid anhydride, 2-METHYL-6-NITROBENZOICANHYDRIDE, 2-METHYL-6-NITROBENZOYL 2-METHYL-6-NITROBENZOATE, UNII-EC8MK6FE8B, SCHEMBL329162, SCHEMBL29627171, AKOS015842197, CS-W008194, 2-Methyl-6-nitrobenzoic anhydride, 97%, DS-18220, SY075637, DB-070438, M1439, NS00073859, F213562, (2-methyl-6-nitro-benzoyl) 2-methyl-6-nitro-benzoate, Q11186403
Theoretical properties:
molecular_formula: C16H12N2O7
molecular_weight: 344.27 g/mol
exact_mass: 344.06445073 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Methyl-6-nitrobenzoic anhydride is an organic acid anhydride also known as the Shiina reagent, having a structure wherein carboxylic acids undergo intermolecular dehydration condensation.
It was developed in 2002 by Prof. Isamu Shiina (Tokyo University of Science, Japan). The compound is often abbreviated MNBA.
Compound: Cashmeran
SMILES: O=C1C2=C(C(C)(C)C(C2(C)C)C)CCC1
InChIKey: MIZGSAALSYARKU-UHFFFAOYSA-N
Synonyms: Cashmeran, 33704-61-9, 1,2,3,5,6,7-Hexahydro-1,1,2,3,3-pentamethyl-4H-inden-4-one, Musk indanone, 4H-Inden-4-one, 1,2,3,5,6,7-hexahydro-1,1,2,3,3-pentamethyl-, dihydro pentamethylindanone, (+-)-Cashmeran, DTXSID8047399, EINECS 251-649-3, CCRIS 8406, dihydropentamethylindanone, DTXCID6027399, EC 251-649-3, Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone, 4(5H)-INDANONE, 6,7-DIHYDRO-1,1,2,3,3-PENTAMETHYL-, RefChem:390703, DIHYDRO PENTAMETHYLINDANONE [INCI], Casmierone, 1,1,2,3,3-Pentamethyl-2,3,6,7-tetrahydro-1H-inden-4(5H)-one, 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one, 1,1,2,3,3-pentamethyl-1,2,3,5,6,7-hexahydro-4h-inden-4-one, 6,7-Dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone, MFCD00216987, (+/-)-CASHMERAN, BZR4438MY4, UNII-BZR4438MY4, 6,7-Dihydro-1,1,2,3,3-pentamethyl-4-(5H)indanone, SCHEMBL232766, CHEMBL3183584, DPMI 10 microg/mL in Cyclohexane, Tox21_302677, AKOS022171974, NCGC00256636-01, AS-16133, CAS-33704-61-9, CS-0210538, NS00005325, G78098, Q1047397, 1,1,2,3,3-pentamethyl-1,2,3,5,6,7-hexahydro-inden-4-one, 1,1,2,3,3-pentamethyl-2,3,4,5,6,7-hexahydroinden-4-one, 6,7-dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone, AldrichCPR
Theoretical properties:
molecular_formula: C14H22O
molecular_weight: 206.32 g/mol
exact_mass: 206.167065321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 17.1 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: Cashmeran (trade name; also known as musk indanone or indomuscone; chemical name 6,7-dihydro-1,1,2,3,3-pentamethyl-4(5H)-indanone or DPMI) is a chemical compound used in fragrances for its spicy, musk, woody, and clean aroma.
Compound: L-Homocitrulline
SMILES: O=C(NCCCC[C@H](N)C(=O)O)N
InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N
Synonyms: L-Homocitrulline, 1190-49-4, Homocitrulline, (2S)-2-amino-6-(carbamoylamino)hexanoic acid, Homocitrulline, L-, N(6)-(aminocarbonyl)-L-lysine, 133T7A0Y5K, L-Lysine, N(6)-(aminocarbonyl)-, (2S)-2-azaniumyl-6-(carbamoylamino)hexanoate, CHEBI:17443, DTXSID301317386, NSC-27428, ureidocaproic acid, RefChem:923043, DTXCID901747202, 214-722-0, (S)-2-Amino-6-ureidohexanoic acid, L-Lysine, N6-(aminocarbonyl)-, N6-carbamoyl-L-Lysine, MFCD00038143, N(6)-carbamoyl-L-lysine, Homo-L-citrulline, N~6~-carbamoyl-L-lysine, h-hocit-oh, L-HomoCit-OH, UNII-133T7A0Y5K, EINECS 214-722-0, n6-carbamoyl-lysine, NSC 27428, N-e-Carbamyl-L-lysine, bmse000442, N-epsilon-Carbamyl-L-lysine, SCHEMBL56915, LYSINE, N6-CARBAMOYL-, XIGSAGMEBXLVJJ-YFKPBYRVSA-, MSK2394, XIGSAGMEBXLVJJ-YFKPBYRVSA-N, LYSINE, N6-CARBAMOYL-, L-, s6128, L-Homocitrulline - Bio-X trade mark, AKOS006272047, N-.EPSILON.-CARBAMYL-L-LYSINE, (2S)-2-amino-6-ureido-hexanoic acid, 2-amino-6-carbamoylamino-hexanoic acid, CS-W018790, EBC-618576, FH48191, HY-W018004, BH300087, DS-15012, SY047860, C02427, F225514, Q18207833, InChI=1/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
Theoretical properties:
molecular_formula: C7H15N3O3
molecular_weight: 189.21 g/mol
exact_mass: 189.11134135 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 13
topological_polar_surface_area: 118 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 211 - 212 °C
solubility: 600 mg/mL
Descriptions:
pubchem: L-homocitrulline is a L-lysine derivative that is L-lysine having a carbamoyl group at the N6-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a L-lysine derivative, a member of ureas and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.
chebi: A <small>L</small>-lysine derivative that is <small>L</small>-lysine having a carbamoyl group at the <em>N</em><small><sup>6</small></sup>-position. It is found in individuals with urea cycle disorders.
wikipedia: L-Homocitrulline is an amino acid and can be detected in larger amounts in the urine of individuals with urea cycle disorders. At present, it is thought that the depletion of the ornithine supply causes the accumulation of carbamyl-phosphate in the urea cycle which may be responsible for the enhanced synthesis of homocitrulline and homoarginine. Both amino acids can be detected in urine. Amino acid analysis allows for the quantitative analysis of these amino acid metabolites in biological fluids such as urine or blood.
Compound: TAPI-1
SMILES: O=C(N[C@H](C(=O)NCCN)C)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)Cc1cc2c(cccc2)cc1
InChIKey: AWNBSWDIOCXWJW-WTOYTKOKSA-N
Synonyms: TAPI-1, 163847-77-6, TAPI 1, TNF-a protease inhibitor 1, UVK3UP3V6Z, (R)-N1-((S)-1-(((S)-1-((2-Aminoethyl)amino)-1-oxopropan-2-yl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-N4-hydroxy-2-isobutylsuccinamide, (2R)-N-[(2S)-1-[[(2S)-1-(2-aminoethylamino)-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide, TAPI-1 acetate salt, C26H37N5O5, UNII-UVK3UP3V6Z, TAP 1, orb1689827, SCHEMBL1844794, TNF-alpha Protease Inhibitor-1, DTXSID201031880, GLXC-07985, 171235-71-5, EX-A4301, AKOS032962857, NCGC00485944-01, BS-16083, DA-78193, HY-16657, (2R)-N-[(1S)-2-[[(1S)-2-(2-aminoethylamino)-1-methyl-2-oxo-ethyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]-2-[2-(hydroxyamino)-2-oxo-ethyl]-4-methyl-pentanamide, L-ALANINAMIDE, N-((2R)-2-(2-(HYDROXYAMINO)-2-OXOETHYL)-4-METHYL-1-OXOPENTYL)-3-(2-NAPHTHALENYL)-L-ALANYL-N-(2-AMINOETHYL)-, L-ALANINAMIDE, N-(2-(2-(HYDROXYAMINO)-2-OXOETHYL)-4-METHYL-1-OXOPENTYL)-3-(2-NAPHTHALENYL)-L-ALANYL-N-(2-AMINOETHYL)-, (R)-, N-((2R)-2-(2-(HYDROXYAMINO)-2-OXOETHYL)-4-METHYL-1-OXOPENTYL)-3-(2-NAPHTHALENYL)-L-ALANYL-N-(2-AMINOETHYL)-L-ALANINAMIDE
Theoretical properties:
molecular_formula: C26H37N5O5
molecular_weight: 499.6 g/mol
exact_mass: 499.27946930 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 13
heavy_atom_count: 36
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: TAPI is a four-letter abbreviation, and may refer to:

Telephony Application Programming Interface, an API which enables PCs running Microsoft Windows to use telephone services
Turkmenistan-Afghanistan–Pakistan–India pipeline (Trans-Afghanistan Pipeline), a proposed natural gas pipeline
Teva Active Pharmaceutical Ingredients, a stand-alone business unit of Teva Pharmaceutical Industries limited
TAPI-1, inhibitor used in biochemistry
Tapi may refer to: