JAZL/ChemGist-CHON huggingface dataset:
Compound: fendiline
SMILES: N(C(c1ccccc1)C)CCC(c2ccccc2)c3ccccc3
InChIKey: NMKSAYKQLCHXDK-UHFFFAOYSA-N
Synonyms: fendiline, 13042-18-7, Fendilin, S253D559A8, (3,3-diphenylpropyl)(1-phenylethyl)amine, DTXSID5048473, Benzenepropanamine, gamma-phenyl-N-(1-phenylethyl)-, RefChem:140121, DTXCID1028447, 235-915-6, 3,3-diphenyl-N-(1-phenylethyl)propan-1-amine, Fendilina, Fendilinum, Fendiline [INN], Phendilin; dl-Fendiline, CHEMBL254832, Fendiline (INN), VU717, Benzenepropanamine, .gamma.-phenyl-N-(1-phenylethyl)-, N-(3,3-Diphenylpropyl)-.alpha.-methylbenzylamine, Phendilin, Fendilinum [INN-Latin], Fendilina [INN-Spanish], NCGC00018223-06, EINECS 235-915-6, SPBio_001131, UNII-S253D559A8, Spectrum_000443, FENDILINE [MI], N-(1-Phenylethyl)-3,3-diphenylpropylamine, Prestwick0_000270, Prestwick1_000270, Prestwick2_000270, Prestwick3_000270, Spectrum2_001006, Spectrum3_001436, Spectrum4_000417, Spectrum5_001302, FENDILINE [WHO-DD], SCHEMBL63814, BSPBio_000120, BSPBio_003172, KBioGR_000714, KBioSS_000923, DivK1c_000604, SPBio_002339, Benzylamine, N-(3,3-diphenylpropyl)-.alpha.-methyl-, BPBio1_000132, orb1738459, BDBM61401, CHEBI:94434, cid_5702162, HY-B0984A, KBio1_000604, KBio2_000923, KBio2_003491, KBio2_006059, KBio3_002392, NINDS_000604, GLXC-15122, AKOS022180841, DB08980, EBC-468075, IDI1_000604, QTL1_000037, NCGC00018223-02, SBI-0051635.P002, N-(3,3-diphenylpropyl)-1-phenylethylamine, AB00053592, CS-0013595, NS00005501, 3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine, D07185, AB00053592_14, 3,3-Diphenyl-N-(1-phenylethyl)-1-propanamine #, Q999767, 3,3-diphenylpropyl(1-phenylethyl)amine;hydrochloride, BRD-A71033472-003-05-6, BRD-A71033472-003-15-5, BRD-A71033472-003-23-9, 3,3-diphenyl-N-(1-phenylethyl)-1-propanamine;hydrochloride
Theoretical properties:
molecular_formula: C23H25N
molecular_weight: 315.5 g/mol
exact_mass: 315.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 7
heavy_atom_count: 24
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 200-201
Descriptions:
pubchem: 3,3-diphenyl-N-(1-phenylethyl)-1-propanamine is a diarylmethane.
chembl: FENDILINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fendiline is a nonselective calcium channel blocker and coronary vasodilator, originally developed for its anti-anginal and antiarrhythmic properties in the management of coronary heart disease.
By inhibiting the influx of calcium ions into cardiac and vascular smooth muscle cells, fendiline promotes vasodilation, particularly of the coronary arteries, thereby increasing blood flow to the heart muscle, alleviating ischemia, and reducing chest pain associated with angina. Although its clinical use has become limited due to the availability of alternative treatments and its relatively slow onset of action, fendiline remains notable for its long half-life, lack of tolerance development, and demonstrated efficacy in improving exercise tolerance and reducing the frequency of angina attacks in placebo-controlled trials.
Compound: 2-PENTYNE
SMILES: C(#CC)CC
InChIKey: NKTDTMONXHODTI-UHFFFAOYSA-N
Synonyms: 2-PENTYNE, 627-21-4, Pent-2-yne, Ethylmethylacetylene, 1-Ethyl-2-methylacetylene, MFCD00009380, 57NG6HKI9D, 2-Pentyne, 98%, UNII-57NG6HKI9D, EINECS 210-989-2, SCHEMBL7782, SCHEMBL13355, SCHEMBL23667, SCHEMBL23668, SCHEMBL74382, METHYL ETHYL ACETYLENE, SCHEMBL329192, SCHEMBL936061, C2H5C.$.CCH3, SCHEMBL1127543, SCHEMBL4475210, SCHEMBL6487621, SCHEMBL6488406, SCHEMBL15561510, DTXSID80211758, AKOS015841148, SY049654, DB-054262, NS00035145, P0628, D91988, InChI=1/C5H8/c1-3-5-4-2/h3H2,1-2H, Q10844269
Theoretical properties:
molecular_formula: C5H8
molecular_weight: 68.12 g/mol
exact_mass: 68.062600255 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:
vapor_pressure: 236.0 [mmHg]
Descriptions:
wikipedia: 2-Pentyne, an organic compound with the formula CH3CH2C≡CCH3 and is an internal alkyne.  It is an isomer of 1-pentyne, a terminal alkyne.
Compound: Pancratistatin
SMILES: O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@@H]([C@@H]2c3c1c(O)c4OCOc4c3)O
InChIKey: VREZDOWOLGNDPW-ALTGWBOUSA-N
Synonyms: Pancratistatin, 96203-70-2, (+)-Pancratistatin, NSC-349156, 4GUM4B7K5B, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-6-one, NSC349156, DTXSID501315881, DTXSID601028168, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-pentahydroxy-2,3,4,4a,5,11b-hexahydro-1H-(1,3)dioxolo(4,5-j)phenanthridin-6-one, RefChem:858462, DTXCID501513752, DTXCID601745764, 96281-31-1, Pancratistatine, UNII-4GUM4B7K5B, NSC 349156, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R,2S,3S,4S,4aR,11bR)-, (1,3)Dioxolo(4,5-j)phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R-(1alpha,2beta,3alpha,4alpha,4aalpha,11bbeta))-, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-Hexahydro-1,2,3,4,7-pentahydroxy(1,3)dioxolo(4,5-j)phenanthridin-6(2H)-one, MLS002701837, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one; [1R-(1a,2ss,3a,4a,4aa,11bss)]-1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-[1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one; (+)-Pancratistatin; NSC 349156; Pancratistatine, (1R,2S,3S,4S,4aR,11bR)-1,3,4,4a,5,11b-Hexahydro-1,2,3,4,7-pentahydroxy[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, (1R,2S,3S,4S,4aR,11bR)-, [1,3]Dioxolo[4,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-, [1R-(1alpha,2beta,3alpha,4alpha,4aalpha,11bbeta)]-, SCHEMBL93612, CHEBI:7906, CHEMBL419335, orb1983574, SCHEMBL27959004, VREZDOWOLGNDPW-ALTGWBOUSA-N, GLXC-02877, SMP1_000217, DA-56579, NCI60_003105, HY-102010, CS-0022453, NS00126096, B844009K070, C08535, Q7130395, [1,5-j]phenanthridin-6(2H)-one, 1,3,4,4a,5,11b-hexahydro-1,2,3,4,7-pentahydroxy-,, (1R,2S,3S,4S,4aR,11bR)-1,2,3,4,7-Pentahydroxy-1,3,4,4a,5,11b-hexahydro-9H-[1,3]dioxolo[4,5-j]phenanthridin-6(2H)-one
Theoretical properties:
molecular_formula: C14H15NO8
molecular_weight: 325.27 g/mol
exact_mass: 325.07976644 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 23
topological_polar_surface_area: 149 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: H2O < 1 (mg/mL)
Descriptions:
pubchem: Pancratistatin is a citraconoyl group.
chembl: PANCRATISTATIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pancratistatin (PST) is a natural compound initially extracted from spider lily, a Hawaiian native plant of the family Amaryllidaceae (AMD).
Compound: 7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-
SMILES: o1c(-c2nn3c(nc4c(c3n2)cnn4CCCc5ccc(OC)cc5)N)ccc1
InChIKey: AEULVFLPCJOBCE-UHFFFAOYSA-N
Synonyms: 7H-Pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c)pyrimidin-5-amine, 2-(2-furanyl)-7-(3-(4-methoxyphenyl)propyl)-, RefChem:914438, 316173-57-6, SCH-442416, SCH 442416, 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, SCH442416, 2-(2-FURANYL)-7-[3-(4-METHOXYPHENYL)PROPYL]-7H-PYRAZOLO[4,3-E][1,2,4]TRIAZOLO[1,5-C]PYRIMIDIN-5-AMINE, SCH-442,416, ZMC4G1W59S, CHEMBL136689, 2-(Furan-2-yl)-7-(3-(4-methoxyphenyl)propyl)-7H-pyrazolo-[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, 2-Furan-2-yl-7-[3-(4-methoxy-phenyl)-propyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-ylamine, UNII-ZMC4G1W59S, HMS3269G07, 2-(Furan-2-yl)-7-[3-(4-methoxyphenyl)propyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-amine, MFCD08703126, SCHEMBL981184, GTPL3283, orb1305661, CHEBI:92814, DTXSID70443263, C20H19N7O2, GLXC-07639, EX-A4674, BDBM50094037, s2945, AKOS016003924, SB61097, SCH442,416, NCGC00159575-01, 5-amino-7-(3-(4-methoxyphenyl)propyl)-2-(2-furyl)pyrazolo(4,3-e)-1,2,4-triazolo(1,5-c)pyrimidine, AC-27414, AS-76515, HY-103169, CS-0025067, SCH-442416, >=98% (HPLC), Q6592038, BRD-K46469693-001-01-8, 4-(2-furyl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine, 4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexaazatricyclo[7.3.0.0^{2,6}]dodeca-1(9),2,4,7,11-pentaen-7-amine, 4-(furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.0^{2,6]dodeca-1(9),2,4,7,11-pentaen-7-amine, 4-(Furan-2-yl)-10-[3-(4-methoxyphenyl)propyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
Theoretical properties:
molecular_formula: C20H19N7O2
molecular_weight: 389.4 g/mol
exact_mass: 389.16002287 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 29
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-3027 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.
SMILES: O[C@@H]1C/C(/C(=C)CC1)=C\C=C/2\[C@H]3[C@@]([C@@H]([C@@H](CC[C@@H](C(C)C)CC)C)CC3)(CCC2)C
InChIKey: RMDJVOZETBHEAR-SITJEXGYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A vitamin D in which the side-chain at position 17 consists of a (5<i>R</i>)-5-ethyl-6-methylheptan-2-yl group.
Compound: Mecrylate
SMILES: O=C(OC)C(C#N)=C
InChIKey: MWCLLHOVUTZFKS-UHFFFAOYSA-N
Synonyms: Mecrylate, METHYL 2-CYANOACRYLATE, 137-05-3, Methyl cyanoacrylate, 2-Propenoic acid, 2-cyano-, methyl ester, methyl 2-cyanoprop-2-enoate, Adhere, Coapt, Cyanolit, Mecrilat, Krazy-Glue, Mecrilato, 2-Cyanoacrylic acid, methyl ester, Eastman 910, Eastman 910 monomer, Borden Ad/Here, Eastman 910 adhesive, Mecrilatum, Cemedine 3000, METHYL-2-CYANOACRYLATE, ARON alpha A, Cemedine 3000 Type II, alpha-Cyanoacrylic acid methyl ester, Methyl 2-cyano-2-propenoate, Acrylic acid, 2-cyano-, methyl ester, 2-Cyano-2-propenoic acid methyl ester, Mecrilatum [INN-Latin], Mecrilato [INN-Spanish], WN7979561R, DTXSID4025589, Mecrilatum (INN-Latin), Mecrilato (INN-Spanish), Methyl alpha-cyanoacrylate, 2-cyanoacrylic acid methyl ester, methylcyanoacrylate, RefChem:814361, DTXCID505589, 205-275-2, Mecrilate, Mecrylate [USAN], Cyanoacrylate, Mecrilate [INN], MFCD00079082, Mecrilate (INN), Mecrylate (USAN), Cyanoacrylic acid methyl ester, CCRIS 1692, HSDB 1207, EINECS 205-275-2, BRN 1751282, UNII-WN7979561R, Coapt., Cyanoacrylate (JAN), Aron alpha A (TN), MECRYLATE [HSDB], MECRILATE [MART.], EC 205-275-2, MECRILATE [WHO-DD], Methyl .alpha.-cyanoacrylate, SCHEMBL15701, SCHEMBL131895, orb1703109, CHEMBL2106424, CYANOACRYLATE METHYL ESTER, METHYL CYANOACRYLATE [MI], AKOS006274385, .alpha.-Cyanoacrylic acid, methyl ester, AS-85630, Methyl ester of 2-cyano-2-propenoic acid, SY072413, NS00001878, D03460, G71629, Q209367
Theoretical properties:
molecular_formula: C5H5NO2
molecular_weight: 111.10 g/mol
exact_mass: 111.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, colorless liquid
color: Clear, colorless liquid
odor: Strong, acrid odor
boiling_point: 117 to 120 °F at 1.8 mmHg (NTP, 1992)
melting_point: -40 °C
density: 1.1044 at 81 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 72 °F (NTP, 1992)
flash_point: 174 °F (NIOSH, 2024)
vapor_pressure: 0.2 mmHg at 77 °F (NIOSH, 2024)
Descriptions:
chembl: MECRYLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Methyl cyanoacrylate (MCA; also sometimes referred to as α-cyanoacrylate or alpha-cyanoacrylate) is an organic compound that contains several functional groups: a methyl ester, a nitrile, and an alkene. It is a colorless liquid with low viscosity. Its chief use is as the main component of cyanoacrylate glues, commonly named superglue. It can be encountered under many trade names. Methyl cyanoacrylate is less commonly encountered than ethyl cyanoacrylate.
It is soluble in acetone, methyl ethyl ketone, nitromethane, and dichloromethane.  MCA polymerizes rapidly in presence of moisture.
SMILES: O=C(OCCCC)C(C#N)=C
InChIKey: JJJFUHOGVZWXNQ-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C8H11NO2
molecular_weight: 153.18 g/mol
exact_mass: 153.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Enbucrilate is a nitrile and an alpha,beta-unsaturated monocarboxylic acid.
chembl: ENBUCRILATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: Isosinomenine A
SMILES: O1c2c(OC)c(OC)cc3c2C(N(C)CC3)Cc4cc(Oc5ccc(CC6c7cc1c(OC)cc7CCN6C)cc5)c(OC)cc4
InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N
Synonyms: Isosinomenine A, 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo(22.6.2.23,6.18,12.114,18.027,31.022,33)hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, RefChem:1087829, 1-ISOTETRANDRINE, C38H42N2O6, NSC 97338, 55702-01-7, tetramethoxy(dimethyl)[?], NSC-77037;d-Tetrandrine, Phaeanthin, O-Methylpanurensine, 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8,10,12(34),18,20,22(33),24(32),25,27(31),35-dodecaene, O,O-Dimethylobamegine, O,O-Dimethylstepholine, Tetrandrine [M+H]+, SCHEMBL209832, CHEMBL367260, SCHEMBL30467146, SCHEMBL31126317, CHEBI:80898, DTXSID60871733, HMS3334I03, HMS3373J08, HMS3656A17, HMS5080P22, AKOS032948418, NCGC00095287-01, NCGC00095287-02, DB-051477, DB-052034, C17060, E80796, 6,6',7,12-Tetramethoxy-2,2'-dimethyl-Berbaman, Q27151396, Methyl 3-aminothieno[2,3-b]pyridine-2-carboxylate 95+%, 6,6',7,12-Tetramethoxy-2,2'-dimethylberbaman, (1.beta.)-, Berbaman, 6,6',7,12-tetramethoxy-2,2'-dimethyl-, (1.beta.)-, (1S,14R)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, (1S,14S)-9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6.1^{8,12.1^{14,18.0^{27,31.0^{22,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene, 6,6',7,12-tetramethoxy-2,2'-dimethyl-9',10',11',12',13',14'-hexadehydro-9',10',11',12',13',14'-hexahydroberbaman
Theoretical properties:
molecular_formula: C38H42N2O6
molecular_weight: 622.7 g/mol
exact_mass: 622.30428706 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 61.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 182 - 183 °C
Descriptions:
pubchem: Isotetrandrine is a bisbenzylisoquinoline alkaloid and a member of isoquinolines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: OXODIPINE
SMILES: O=C(OCC)C1=C(NC(C)=C(C1c2c3OCOc3ccc2)C(=O)OC)C
InChIKey: MSOAVHHAZCMHDI-UHFFFAOYSA-N
Synonyms: OXODIPINE, 90729-41-2, Oxodipino, Oxodipinum, GPE63J28F0, DTXSID50869063, RefChem:928376, DTXCID60820867, Oxodipine [INN], Oxodipine, (-)-, Oxodipine, (+)-, 7T54300UMS, 2MTW8YSX8G, UNII-7T54300UMS, Ethyl methyl 1,4-dihydro-2,6-dimethyl-4-(2,3-(methylenedioxy)phenyl)-3,5-pyridinedicarboxylate, 119914-34-0, 3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-4-yl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester, (-)-, Oxodipinum [Latin], Oxodipino [Spanish], 119914-33-9, 3,5-Pyridinedicarboxylic acid, 4-(1,3-benzodioxol-4-yl)-1,4-dihydro-2,6-dimethyl-, ethyl methyl ester, (+)-, IQB-837-V, UNII-GPE63J28F0, UNII-2MTW8YSX8G, OXODIPINE [WHO-DD], SCHEMBL332244, IQB-837V, orb1745185, CHEMBL2105319, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-, ethyl methyl ester, TS-09529, HY-106761, CS-0026499, NS00115946, Q7115729, Ethyl methyl 4-(2H-1,3-benzodioxol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Theoretical properties:
molecular_formula: C19H21NO6
molecular_weight: 359.4 g/mol
exact_mass: 359.13688739 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 83.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: OXODIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxodipine is a calcium channel blocker.
Compound: Niludipine
SMILES: O=[N+]([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OCCOCCC)C)C)C(=O)OCCOCCC
InChIKey: VZWXXKDFACOXNT-UHFFFAOYSA-N
Synonyms: Niludipine, 22609-73-0, Niludipin, Bay a 7168, Niludipinum, niludipino, 9844OS3B0J, DTXSID20945267, RefChem:165933, DTXCID601373589, 3,5-bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl)ester, 245-120-6, bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, Nilupidine, Bis(2-propoxyethyl) 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-3,5-pyridinedicarboxylate, Niludipina, BAY-a 7168, Niludipine [INN:BAN], Niludipinum [INN-Latin], (+/-)-Niludipine; BAY-a 7168, Niludipina [INN-Spanish], EINECS 245-120-6, BRN 0504197, UNII-9844OS3B0J, NILUDIPINE [INN], NILUDIPINE [MART.], Bay a-7168, Bis(2-propoxyethyl) 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3,5-pyridinedicarboxylate, SCHEMBL691639, orb1695904, CHEMBL2106840, ()-Niludipine; BAY-a 7168, AKOS040753273, DB09240, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, bis(2-propoxyethyl) ester, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(m-nitrophenyl)-, bis(2-propoxyethyl) ester, DB-045954, NS00051946, Q7037475
Theoretical properties:
molecular_formula: C25H34N2O8
molecular_weight: 490.5 g/mol
exact_mass: 490.23151605 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 15
heavy_atom_count: 35
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NILUDIPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Niludipine is a calcium channel blocker of the dihydropyridine class.  It is a vasodilator that acts upon the coronary arteries of the heart-lung. It was found to produce a calcium antagonistic effect on the smooth muscle of hearts of canines and guinea pigs inhibiting myocardial oxidative metabolism.
Compound: 102993-22-6
SMILES: O=[N+]([O-])c1cc(ccc1)C2C(=C(NC(=C2C(=O)OC)C)C)C(=O)OCCCN3CCC(c4ccccc4)(c5ccccc5)CC3
InChIKey: SVJMLYUFVDMUHP-UHFFFAOYSA-N
Synonyms: 102993-22-6, (+/-)-Niguldipine, DL-Niguldipine, Niguldipine Free Base, CHEBI:7572, 5-O-[3-(4,4-diphenylpiperidin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, CHEMBL1275655, NCGC00163135-01, 3-(3-(4,4-Diphenylpiperidin-1-yl)propyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;3-(3-(4,4-Diphenylpiperidin-1-yl)propyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, Niguldipinum [Latin], Niguldipino [Spanish], UNII-6Q39TPF0GL, B8509-035, Niguldipine (free base), O5-[3-(4,4-diphenyl-1-piperidyl)propyl] O3-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, BSPBio_001395, KBioGR_000115, KBioSS_000115, SCHEMBL245993, B 844-39, orb1737898, DTXSID7048407, SCHEMBL29386264, KBio2_000115, KBio2_002683, KBio2_005251, KBio3_000229, KBio3_000230, NIGULDIPINE, (+/-)-, Bio2_000115, Bio2_000595, HMS1791F17, HMS1989F17, HMS2089H19, 3,5-Pyridinedicarboxylicacid,1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-,3-[3-(4,4-diphenyl-1-piperidinyl)propyl]5-methyl ester,(4R)-, BDBM50180663, CA-216, EX-A15698, IDI1_033865, QTL1_000061, NCGC00163135-02, NCGC00163135-03, NCGC00163135-04, 3-(4,4-diphenylpiperidin-1-yl)propyl methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate, NCI60_005267, DB-041154, CS-0173632, AB01275457-01, L001049, BRD-A62336480-001-02-5, Q13566125, 3,5-PYRIDINEDICARBOXYLIC ACID, 1,4-DIHYDRO-2,6-DIMETHYL-4-(3-NITROPHENYL)-, 3-(3-(4,4-DIPHENYL-1-PIPERIDINYL)PROPYL) 5-METHYL ESTER, 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-(4,4-diphenyl-1-piperidinyl)propyl methyl ester
Theoretical properties:
molecular_formula: C36H39N3O6
molecular_weight: 609.7 g/mol
exact_mass: 609.28388597 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 45
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Niguldipine is a diarylmethane.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Niguldipine is a calcium channel blocker and α1-adrenergic receptor antagonist.
SMILES: O=C1O[C@@H](O)C(=C1)[C@@H]2O[C@@H](O)C(CC/C=C(/CCC3=C(CCCC3(C)C)C)\C)=CC2
InChIKey: FGJIDQWRRLDGDB-CPIXEKRISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A sesterterpenoid isolated from the marine sponge <em>Luffariella variabilis</em> and which has been shown to exhibit inhibitory activity towards phospholipase A2.
chembl: MANOALIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Falipamil
SMILES: O=C1N(Cc2c1cc(OC)c(c2)OC)CCCN(CCc3cc(OC)c(OC)cc3)C
InChIKey: UUMGNNQOCVDZDG-UHFFFAOYSA-N
Synonyms: Falipamil, 77862-92-1, Falipamilum, falipamilo, AQ-A-39, N6A93ZMN7U, DTXSID70228476, 5,6-dimethoxy-2-(3-((alpha-(3,4-dimethoxy)phenylethyl)methylamino)propyl)phthalimidine, 1H-Isoindol-1-one, 2-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-2,3-dihydro-5,6-dimethoxy-, AQA 39, AQ-AH-208, RefChem:139906, AQ-A39, DTXCID90150967, Falipamil [INN], AQ-A 39, 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one, 1H-Isoindol-1-one,2-[3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]propyl]-2,3-dihydro-5,6-dimethoxy-, Falipamilum [INN-Latin], UNII-N6A93ZMN7U, 2-[3-[[2-(3,4-Dimethoxyphenyl)ethyl]methylamino]propyl]-2,3-dihydro-5,6-dimethoxy-1H-isoindol-1-one; AQ-A 39;, orb1700622, SCHEMBL1817019, CHEMBL1192913, SCHEMBL30357974, SCHEMBL31305297, MFCD00867013, 2-(3-((3,4-Dimethoxyphenetyl)methylamino)propyl)-5,6-dimethoxyphthalimidine, AKOS040748342, 2-(3-((3,4-dimethoxyphenethyl)(methyl)amino)propyl)-5,6-dimethoxyisoindolin-1-one, 2-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}propyl)-5,6-dimethoxy-2,3-dihydro-1H-isoindol-1-one, CS-0026345, NS00125812, Q5431893, 2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]propyl]-5,6-dimethoxy-isoindolin-1-one
Theoretical properties:
molecular_formula: C24H32N2O5
molecular_weight: 428.5 g/mol
exact_mass: 428.23112213 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 31
topological_polar_surface_area: 60.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FALIPAMIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Falipamil is a calcium channel blocker.