JAZL/ChemGist-CHON huggingface dataset:
Compound: 3,4,5-TRIMETHOXYBENZALDEHYDE
SMILES: O=Cc1cc(OC)c(OC)c(c1)OC
InChIKey: OPHQOIGEOHXOGX-UHFFFAOYSA-N
Synonyms: 3,4,5-TRIMETHOXYBENZALDEHYDE, 86-81-7, Benzaldehyde, 3,4,5-trimethoxy-, WL86YD76N6, NSC-16692, DTXSID4058948, RefChem:485764, DTXCID9048514, 201-701-6, MFCD00003364, 3,4,5-trimethoxy-benzaldehyde, NSC 16692, 3,4,5-trimethoxy benzaldehyde, EINECS 201-701-6, BRN 0395163, UNII-WL86YD76N6, BENZALDEHYDE,3,4,5-TRIMETHOXY-, AI3-36673, NSC16692, Trimethoprim Intermediates, 3,5-Trimethoxybenzaldehyde, SCHEMBL96634, SCHEMBL96635, 3,4,5 trimethoxybenzaldehyde, 4-08-00-02719 (Beilstein Handbook Reference), 3,4,5 -trimethoxybenzaldehyde, 3,4,5,-trimethoxybenzaldehyde, orb1297991, CHEMBL3577781, 3, 4, 5-trimethoxybenzaldehyde, 3,4,5,-trimethoxy benzaldehyde, 3, 4, 5-trimethoxy-benzaldehyde, STR03224, AC7996, BBL007764, EBC-47304, NSC778227, SBB016338, STK498479, 3,4,5-Trimethoxybenzaldehyde, 98%, AKOS000118928, CCG-231504, CS-W010602, FT28524, HY-W009886, NSC-778227, AC-11732, PD002060, ST088220, SY010811, DB-056953, NS00039152, EN300-19082, 3,4,5-Trimethoxy-benzaldehyde; NSC 16692;, F210295, Q15634093, F3099-6595, Z104472688, 3,4,5-Trimethoxybenzaldehyde(Discontinued,See C4X-180322), InChI=1/C10H12O4/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-6H,1-3H
Theoretical properties:
molecular_formula: C10H12O4
molecular_weight: 196.20 g/mol
exact_mass: 196.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 44.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00113 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3,4,5-Trimethoxybenzaldehyde is an organic compound and a biochemical. Within this class of compounds, the chemical is categorized as a trisubstituted aromatic aldehyde.
Compound: 2,6-Naphthalenedicarboxylic acid
SMILES: O=C(O)c1cc2c(cc(C(=O)O)cc2)cc1
InChIKey: RXOHFPCZGPKIRD-UHFFFAOYSA-N
Synonyms: 2,6-Naphthalenedicarboxylic acid, 1141-38-4, naphthalene-2,6-dicarboxylic acid, 2,6-NAPHTHALIC ACID, 2,6-DICARBOXYNAPHTHALENE, K3C4DYZ29O, DTXSID5029211, DTXCID009211, CHEBI:44460, RefChem:445809, 214-527-0, MFCD00004105, 2,6-naphthalene-dicarboxylic acid, NSC-96410, 2,6-naphthalene dicarboxylic acid, EINECS 214-527-0, NSC 96410, UNII-K3C4DYZ29O, 2,6-napthalenedicarboxylic acid, NCIOpen2_007124, SCHEMBL18758, SCHEMBL9421029, 2,6-Naphthalendicarboxylic acid, CHEMBL1205452, SCHEMBL29359975, 2,6-naphthalenedicarboxylic-acid, NSC96410, Tox21_201122, 2,?6-?Naphthalenedicarboxy?lic acid, BBL100601, EBC-47256, SBB008377, STL554395, AKOS003235571, DB08262, FN26138, PS-5917, SB12742, 2,6-Naphthalenedicarboxylic acid, 95%, 2,6-Naphthalenedicarboxylic acid, 99%, NCGC00248928-01, NCGC00258674-01, PD005016, SY011270, CAS-1141-38-4, DB-041200, NAPHTHALENEDICARBOXYLIC ACID, 2,6-, CS-0048818, N0377, NS00015758, ST50307328, EN300-91471, P10008, F013171, Q2725546, W-108606, Z276653308
Theoretical properties:
molecular_formula: C12H8O4
molecular_weight: 216.19 g/mol
exact_mass: 216.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Naphthalene-2,6-dicarboxylic acid is a dicarboxylic acid. It derives from a hydride of a naphthalene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,6-Naphthalenedicarboxylic acid is an organic compound with the formula C10H6(CO2H)2.  This colorless solid is one of several isomers of naphthalenedicarboxylic acid.  It is a precursor to the high performance polyester polyethylene naphthalate (PEN, poly(ethylene-2,6-naphthalene dicarboxylate)).  It is also used in the synthesis of some metal-organic frameworks.
Compound: Dibenzopentalene
SMILES: c12C=3C(c4ccccc4C3)=Cc1cccc2
InChIKey: OZEPXROCWSMGGM-UHFFFAOYSA-N
Synonyms: Dibenzopentalene, indeno[2,1-a]indene, H2UXS49XQ2, 248-58-8, Indeno(2,1-a)indene, RefChem:1087283, Indenoindene, 1.2,4.5-Dibenzpentalene, Dibenzo(b,f)pentalene, Diphensuccinda-9,11-diene, UNII-H2UXS49XQ2, SCHEMBL10354666, SCHEMBL10354667, DTXSID50424035, OZEPXROCWSMGGM-UHFFFAOYSA-N, Q15634090
Theoretical properties:
molecular_formula: C16H10
molecular_weight: 202.25 g/mol
exact_mass: 202.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 16
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibenzopentalene (dibenzo[a,e]pentalene or dibenzo[b,f]pentalene) is an organic compound and a hydrocarbon with formula C16H10. It is of some scientific interest as a stable derivative of the highly reactive antiaromatic pentalene by benzannulation. The first derivative was synthesised in 1912 by Brand. The parent compound was reported in 1952. The NICS value for the 5-membered rings is estimated at  7.4 ppm and that of the six-membered rings -9.8 ppm. Aromatic dicationic salts can be obtained by reaction with antimony pentafluoride in sulfuryl chloride. The dianion forms by reduction with lithium metal or deprotonation of 5,10-dihydroindeno[2,1-a]indene with two equivalents of butyllithium. The aromatic nature of the dianion has been confirmed by X-ray analysis. Another isomer of this compound exists called dibenzo[a,f]pentalene with one of the benzene rings positioned on the other available pentalene face.
Compound: Perillene
SMILES: o1cc(CCC=C(C)C)cc1
InChIKey: XNGKCOFXDHYSGR-UHFFFAOYSA-N
Synonyms: Perillene, Perillen, 539-52-6, 3-(4-methylpent-3-en-1-yl)furan, 3-(4-Methyl-3-pentenyl)furan, 3-(4-methylpent-3-enyl)furan, Furan, 3-(4-methyl-3-pentenyl)-, AM4D4646ZW, CHEBI:74039, DTXSID40202167, RefChem:171763, DTXCID40124658, Perillen, >90%, MFCD28387433, Perillene?, 3-(4-Methyl-3-penten-1-yl)furan; 3-(4-Methyl-3-pentenyl)furan; Perillene, UNII-AM4D4646ZW, SCHEMBL310752, orb1303346, orb3140978, 3-(4-methyl-3-pentenyl)-furan, XNGKCOFXDHYSGR-UHFFFAOYSA-N, 3-(4-Methyl-3-pentenyl)furan #, 3-(4-Methyl-pent-3-enyl)-furan, HY-N0827, AKOS028108563, EBC-616399, AS-82915, DA-56697, 3-(4-METHYL-3-PENTEN-1-YL)FURAN, CS-0009859, NS00126669, FURAN, 3-(4-METHYL-3-PENTEN-1-YL)-, Q15634089
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 11
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Perillene is a monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour. It has a role as a metabolite, a semiochemical and a fragrance. It is a member of furans and a monoterpenoid.
chebi: A monoterpenoid that is furan in which the hydrogen at position 3 is replaced by a 4-methylpent-3-en-1-yl group. A defensive allomone of thrips that has a flowery, citrus-like flavour.
wikipedia: Perillene is a natural monoterpene that consists of a furan ring with a six-carbon homoprenyl side chain. Perillene is a component of the essential oil obtained by extraction of the leaves of Perilla frutescens. Perillene has also been obtained by steam distillation of the leaves of Perilla frutescens. Perillene has been found to elicit distinct electrophysiological responses in the antennae of the apple blossom weevil. It has been suggested that perillene is one several molecules in the emanation bouquet of apple tree buds which may be used by adult weevils as chemical cues to discrimination during host-searching behavior.
Compound: 1-NITROPROPANE
SMILES: O=[N+]([O-])CCC
InChIKey: JSZOAYXJRCEYSX-UHFFFAOYSA-N
Synonyms: 1-NITROPROPANE, 108-03-2, Propane, 1-nitro-, DTXSID1020980, NSC-6363, 39W305OW99, DTXCID50980, CHEBI:76261, RefChem:76597, 203-544-9, Nitropropane, 1-nitro-propane, MFCD00007407, Propane, nitro-, Nitropropane, 1-, CAS-108-03-2, CCRIS 1329, HSDB 2526, NSC 6363, EINECS 203-544-9, nitro-propane, N-Nitropropane, 3-nitropropane, AI3-02264, 25322-01-4, UNII-39W305OW99, 1-Nitropan, NiPar S-10, EC 203-544-9, n-C3H7NO2, WLN: WN3, 1-NITROPROPANE [MI], SCHEMBL149348, SCHEMBL195349, 1-NITROPROPANE [HSDB], 1-Nitropropane, >=98.5%, SCHEMBL1487933, SCHEMBL3628616, SCHEMBL9391469, CHEMBL1449933, SCHEMBL10454689, NSC6363, 1-Nitropropane, analytical standard, Tox21_202289, Tox21_303024, BBL011437, STL146545, AKOS005720804, NCGC00091712-01, NCGC00091712-02, NCGC00256466-01, NCGC00259838-01, DB-059679, N0248, NS00008038, EN300-42942, D97683, Q2567814, F0001-0158, InChI=1/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H, N1P
Theoretical properties:
molecular_formula: C3H7NO2
molecular_weight: 89.09 g/mol
exact_mass: 89.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
odor: Somewhat disagreeable odor
boiling_point: 270 °F at 760 mmHg (NTP, 1992)
melting_point: -162 °F (NTP, 1992)
density: 0.9934 at 77 °F (USCG, 1999) - Less dense than water; will float
solubility: Slightly soluble (NTP, 1992)
flash_point: 93 °F (NTP, 1992)
vapor_pressure: 8 mmHg (NIOSH, 2024)
Descriptions:
pubchem: 1-nitropropane is a nitroalkane that is propane substituted at C-1 by a nitro group. It derives from a hydride of a propane.
chebi: A nitroalkane that is propane substituted at C-1 by a nitro group.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Nitropropane (1-NP) is a solvent.  It is a colorless liquid, an isomer of 2-nitropropane (2-NP), and classified as a nitro compound.
Compound: cilostamide
SMILES: O=c1[nH]c2c(cc(OCCCC(=O)N(C3CCCCC3)C)cc2)cc1
InChIKey: UIAYVIIHMORPSJ-UHFFFAOYSA-N
Synonyms: cilostamide, 68550-75-4, N-Cyclohexyl-N-methyl-4-(1,2-dihydro-2-oxo-6-quinolyloxy)butyramide, Cilostamidum, Cilostamida, OPC-3689, DTXSID3045140, N-Cyclohexyl-N-methyl-4-((2-oxo-1,2-dihydroquinolin-6-yl)oxy)butanamide, N-Cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolyl)oxy)-N-methylbutyramide, N-cyclohexyl-N-methyl-4-[(2-oxo-1,2-dihydroquinolin-6-yl)oxy]butanamide, 45S5605Q18, DTXCID1025140, Butanamide, N-cyclohexyl-4-((1,2-dihydro-2-oxo-6-quinolinyl)oxy)-N-methyl-, RefChem:126145, Cilostamide [INN], OPC 3689, MFCD00673958, N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide, CHEMBL34431, NCGC00015269-03, Cilostamidum [INN-Latin], Cilostamida [INN-Spanish], CAS-68550-75-4, SR-01000075781, OPC 3869, Cilostamide (OPC 3689), UIAYVIIHMORPSJ-UHFFFAOYSA-N, UNII-45S5605Q18, Tocris-0915, CILOSTAMIDE [JAN], Lopac-C-7971, Lopac0_000288, SCHEMBL49742, GTPL5167, orb1299633, SCHEMBL29491047, BDBM15297, CHEBI:92503, EX-A7844E, GLXC-07124, HMS2090J06, HMS3260J18, HMS3267A21, HMS3411F22, HMS3675F22, HMS3742E05, 6-[3-(N-Cyclohexyl-N-methylcarbamoyl)propoxy]quinolin-2[1H]-one, Tox21_110119, Tox21_500288, BDBM50027177, HSCI1_000142, AKOS024458692, Cilostamide - CAS 68550-75-4, Tox21_110119_1, CCG-204383, Cilostamide, phosphodiesterase inhibitor, LP00288, SB72501, SDCCGSBI-0050276.P002, NCGC00015269-01, NCGC00015269-02, NCGC00015269-04, NCGC00015269-05, NCGC00015269-06, NCGC00015269-11, NCGC00024869-01, NCGC00024869-02, NCGC00024869-03, NCGC00260973-01, AS-72168, DB-244275, HY-101312, CS-0021135, EU-0100288, NS00125673, S5806, A10802, C 7971, AB01275528-01, SR-01000075781-1, SR-01000075781-3, BRD-K28578425-001-01-3, BRD-K28578425-001-02-1, BRD-K28578425-001-03-9, BRD-K28578425-001-04-7, BRD-K28578425-001-06-2, BRD-K28578425-001-07-0, Q15634085, 6-[3-(N-cyclohexyl-N-methylaminocarbonyl)propoxy]carbostyril, 6-[3-(N-methyl-N-cyclohexylaminocarbonyl)propoxy]-carbostyril, 6-[3-(N-methyl-N-cyclohexylaminocarbonyl)propoxy]carbostyril, N-Cyclohexyl-4-((2-hydroxyquinolin-6-yl)oxy)-N-methylbutanamide, N-cyclohexyl-4-[(1,2-dihydro-2-oxo-6-quinolinyl)oxy]-N-methyl-butanamide, N-Cyclohexyl-N-methyl-4-(2-oxo-1,2-dihydro-quinolin-6-yloxy)-butyramide
Theoretical properties:
molecular_formula: C20H26N2O3
molecular_weight: 342.4 g/mol
exact_mass: 342.19434270 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 25
topological_polar_surface_area: 58.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide is a member of quinolines.
chembl: CILOSTAMIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cilostamide is a PDE3 inhibitor.
SMILES: O=C1NN=C(c2ccc(N/C(=N\C)/NC#N)cc2)C(C1)C
InChIKey: NUHPODZZKHQQET-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: SIGUAZODAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=c1n2c(-c3c(cc(OC)c(c3)OC)CC2)c\c(\n1C)=N/c4c(cc(C)cc4C)C
InChIKey: MCMSJVMUSBZUCN-YYDJUVGSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: TREQUINSIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: ATIZORAM
SMILES: O=C1NCC(c2cc(O[C@@H]3[C@@H]4C[C@H](C3)CC4)c(OC)cc2)CN1
InChIKey: LITNEAPWQHVPOK-FFSVYQOJSA-N
Synonyms: ATIZORAM, 135637-46-6, Cp-76593, 115898-30-1, CP 80633, Cp-76,593, O84FJB49WI, (+/-)-2(1H)-Pyrimidinone, 5-(3-(bicyclo(2.2.1)hept-2-yloxy)-4-methoxyphenyl)tetrahydro-, exo-, 8SI21E44GN, Tetrahydro-5-(4-methoxy-3-((1S,2S,4R)-2-norbomyloxy)phenyl)-2(1H)-pyrimidinone, 2(1H)-Pyrimidinone, 5-(3-(bicyclo(2.2.1)hept-2-yloxy)-4-methoxyphenyl)tetrahydro-, exo-, 5-[3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]-1,3-diazinan-2-one, 5-{3-[(1s,2s,4r)-Bicyclo[2.2.1]hept-2-Yloxy]-4-Methoxyphenyl}tetrahydropyrimidin-2(1h)-One, Atizoram [INN], Atizoram [USAN:INN], UNII-O84FJB49WI, UNII-8SI21E44GN, 5-[4-methoxy-3-[(2S)-norbornan-2-yl]oxy-phenyl]-1,3-diazinan-2-one, ATIZORAM [USAN], SCHEMBL118783, orb1704597, cp80633, CHEMBL1229569, DTXSID90151212, CHEBI:183985, LITNEAPWQHVPOK-FFSVYQOJSA-N, EX-A14427, AKOS024457263, MS-33185, CP 80,633, HY-108623, CS-0029331, BRD-K76614248-001-01-2, 5-(3-{[(1S,2S,4R)-Bicyclo[2.2.1]heptan-2-yl]oxy}-4-methoxyphenyl)-1,3-diazinan-2-one, TETRAHYDRO-5-(4-METHOXY-3-((1S,2S,4R)-2-NORBORNYLOXY)PHENYL)-2(1H)-PYRIMIDINONE, 0CP, 2(1h)-pyrimidinone, 5-[3-[(1s,2s,4r)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl]tetrahydro-
Theoretical properties:
molecular_formula: C18H24N2O3
molecular_weight: 316.4 g/mol
exact_mass: 316.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 59.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2(1h)-pyrimidinone, 5-[3-[(1s,2s,4r)-bicyclo[2.2.1]hept-2-yloxy]-4-methoxyphenyl]tetrahydro- is a monoterpenoid.
chembl: ATIZORAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Atizoram (CP-80633) is a phosphodiesterase 4 inhibitor.
Compound: t-0156
SMILES: O=c1n(c(c(-c2cc(OC)c(OC)c(c2)OC)c3c1c(OCc4ncccn4)ncc3)C(=O)OC)Cc5cc(ncc5)C
InChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-N
Synonyms: t-0156, T0156, methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydro-2,7-naphthyridine-3-carboxylate, DTXSID401045746, Methyl 2-((2-methylpyridin-4-yl)methyl)-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydro-2,7-naphthyridine-3-carboxylate, RefChem:187070, DTXCID501527674, 324572-92-1, 1,2-Dihydro-2-[(2-methyl-4-pyridinyl)methyl]-1-oxo-8-(2-pyrimidinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester hydrochloride, methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylate, CHEMBL540294, NCGC00016057-01, Tocris-1676, Lopac-T-8067, Lopac0_001212, SCHEMBL687326, GTPL5275, orb1945046, CHEMBL1190161, CHEBI:93111, JEMJAABFSYOLAP-UHFFFAOYSA-N, BDBM50130017, HSCI1_000141, CCG-205286, NCGC00016057-02, NCGC00016057-03, NCGC00025257-01, NCGC00025257-02, MS-33301, BRD-K63516691-001-01-6, BRD-K63516691-003-01-2, BRD-K63516691-003-02-0, Q27088906, (2-methylpyridin-4-yl)methyl-4-(3,4,5-trimethoxyphenyl)-8-(pyrimidin-2-yl)methoxy-1,2-dihydro-1-oxo-2,7-naphthyridine-3-carboxylic acid methyl ester hydrochloride, 2-(2-Methyl-pyridin-4-ylmethyl)-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxy-phenyl)-1,2-dihydro-[2,7]naphthyridine-3-carboxylic acid methyl ester; hydrochloride
Theoretical properties:
molecular_formula: C31H29N5O7
molecular_weight: 583.6 g/mol
exact_mass: 583.20669828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 11
heavy_atom_count: 43
topological_polar_surface_area: 135 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-[(2-methyl-4-pyridinyl)methyl]-1-oxo-8-(2-pyrimidinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylic acid methyl ester is a naphthyridine derivative.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: T-0156 is a phosphodiesterase 5 inhibitor.
Compound: RefChem:909192
SMILES: O=c1nc([nH]n2c1c(nc2[C@H]([C@H](O)C)CCCc3ccccc3)C)Cc4cc(OC)c(OC)cc4
InChIKey: MYTWFJKBZGMYCS-NQIIRXRSSA-N
Synonyms: RefChem:909192, 2-(3,4-dimethoxybenzyl)-7-((1R)-1-((1R)-1-hydroxyethyl)-4-phenylbutyl)-5-methyl imidazo(5,1-f)(1,2,4)triazin-4 (3H)-one, BAY 60-7550, 439083-90-6, BAY-60-7550, Bay60-7550, BAY-607550, 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one, ZRN7LZK9TQ, CHEMBL370962, 2-[(3,4-Dimethoxyphenyl)methyl]-7-[(1R)-1-[(1R)-1-hydroxyethyl]-4-phenylbutyl]-5-methyl-imidazo[5,1-f][1,2,4]triazin-4(1H)-one, Imidazo(5,1-f)(1,2,4)triazin-4(1H)-one, 2-((3,4-dimethoxyphenyl)methyl)-7-((1R)-1-((1R)-1-hydroxyethyl)-4-phenylbutyl)-5-methyl-, C27H32N4O4, UNII-ZRN7LZK9TQ, 2-(3,4-dimethoxybenzyl)-7-((2R,3R)-2-hydroxy-6-phenylhexan-3-yl)-5-methylimidazo[5,1-f][1,2,4]triazin-4(3H)-one, 2-(3,4-Dimethoxybenzyl)-7-[(2r,3r)-2-Hydroxy-6-Phenylhexan-3-Yl]-5-Methylimidazo[5,1-F][1,2,4]triazin-4(3h)-One, 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one, 4htx, 19F, GTPL5147, orb1707589, SCHEMBL2232786, SCHEMBL18380627, SCHEMBL19205847, SCHEMBL29885083, DTXSID50649549, GLXC-01846, Bay 60-7550?, BAY607550, BDBM50166893, EX-A12307, AKOS027323749, CS-0279, EBC-609448, FD16511, 2-[(3,4-dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methyl-3H,4H-imidazo[4,3-f][1,2,4]triazin-4-one, DA-61519, HY-14992, MS-28842, C90482, BRD-K86932920-001-02-9, Q15634074, Z3244812827, 2-(3,4-Dimethoxy-benzyl)-7-[(R)-1-((R)-1-hydroxy-ethyl)-4-phenyl-butyl]-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one, 2-?[(3,?4-?DIMETHOXYPHENYL)METHYL]-?7-?[(1R)-?1-?HYDROXYETHYL]-?4-?PHENYLBUTYL]-?5-?METHYL-?IMIDAZO[5,?1-?F][1,?2,?4]TRIAZIN-?4(1H)-?ONE, 2-[(3,4-dimethoxyphenyl)methyl]-7-[(1R)-1-[(1R)-1-hydroxyethyl]-4-phenyl-butyl]-5-methyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one, 2-[(3,4-Dimethoxyphenyl)methyl]-7-[(2R,3R)-2-hydroxy-6-phenylhexan-3-yl]-5-methylimidazo[5,1-f][1,2,4]triazin-4(1H)-one
Theoretical properties:
molecular_formula: C27H32N4O4
molecular_weight: 476.6 g/mol
exact_mass: 476.24235551 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 35
topological_polar_surface_area: 98 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.
Compound: Ici 63197
SMILES: O=c1n(c2nc(N)nn2cc1C)CCC
InChIKey: UQDVRVNMIJAGRK-UHFFFAOYSA-N
Synonyms: Ici 63197, ICI-63197, 2-Amino-6-methyl-5-oxo-4n-propyl-4,5-dihydro-s-triazolo(1,5-a)pyrimidine, ICI 63,197, 015G4I43YD, 2-AMINO-6-METHYL-4-PROPYL-1,2,4-TRIAZOLO(1,5-A)PYRIMIDIN-5(4H)-ONE, PP-769, ICI-63,197, RefChem:464789, 248-383-5, 27277-00-5, 2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one, 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one, MFCD06407961, (1,2,4)Triazolo(1,5-a)pyrimidin-5(4H)-one, 2-amino-6-methyl-4-propyl-, 2-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo-(1,5-A)-pyrimidin-5-one, ICI 63,137, Caswell No. 033E, 2-Amino-4,5-dihydro-6-methyl-4-propyl-5-triazolo-(1,5-c)-pyramidin-5-one, EINECS 248-383-5, PP 769, UNII-015G4I43YD, 2-Amio-6-methyl-4-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one, UQDVRVNMIJAGRK-UHFFFAOYSA-N, 2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one; 2-Amino-4,5-dihydro-6-methyl-4-propyl-s-triazolo[1,5-a]pyrimidin-5-one; 2-Amino-6-methyl-4-propyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one; 2-Amino-6-methyl-4-propyl-s-triazolo[1,5-a]pyrimid-5(4H)-one; 2-Amino-6-methyl-5-oxo-4-propyl-4,5-dihydro-s-triazolo[1,5-a]pyrimidine;, Tocris-1816, ici63,197, orb1305794, SCHEMBL3056576, CHEMBL1485629, DTXSID6041391, BDBM86222, CHEBI:92909, HMS3263L18, HMS3268I14, HMS3412J12, HMS3676J12, Tox21_501258, CAS_62824, HB0332, NSC_62824, PDSP1_001286, PDSP2_001270, AKOS016008581, CCG-222562, DS-4166, LP01258, SDCCGSBI-0633816.P001, ICI 63, 197, NCGC00025306-01, NCGC00025306-02, NCGC00261943-01, DB-027020, HY-103024, CS-0022017, NS00028278, C74411, ICI 63,197, >=98% (HPLC), F235829, SR-01000597540, SR-01000597540-1, BRD-K52219182-001-01-6, BRD-K52219182-001-02-4, Q15634073, 2-Amino-6-methyl-4-propyl-4H-[1,2,4]triazolo-[1.5-a]pyrimidin-5-one, 2-Amino-6-methyl-4-propyl[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one, 2-Amio-6-methyl-4-propyl-4H-[1 pound not2 pound not4]triazolo[1 pound not5-a]pyrimidin-5-one
Theoretical properties:
molecular_formula: C9H13N5O
molecular_weight: 207.23 g/mol
exact_mass: 207.11201006 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 77 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one is a member of triazolopyrimidines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: ICI-63197 is a phosphodiesterase inhibitor.