JAZL/ChemGist-CHON huggingface dataset:
Compound: Allylcyclopentane
SMILES: C(=C)CC1CCCC1
InChIKey: NHIDGVQVYHCGEK-UHFFFAOYSA-N
Synonyms: Allylcyclopentane, 3524-75-2, Prop-2-enylcyclopentane, 3-Cyclopentyl-1-propene, 3-Cyclopentylpropene, 2-propen-1-ylcyclopentane, 1-Propene, 3-cyclopentyl-, CKL3Z8PQ4A, EINECS 222-542-9, NSC-74152, Cyclopentane, 2-propen-1-yl-, DTXSID20188733, NSC 74152, RefChem:554912, DTXCID80111224, 222-542-9, Cyclopentane, allyl-, (prop-2-en-1-yl)cyclopentane, Cyclopentane, 2-propenyl-, Allyl cyclopentane, 3-cyclopentylprop-1-ene, MFCD00001390, NSC74152, Allylcyclopentane, 97%, (2-Propenyl)cyclopentane, UNII-CKL3Z8PQ4A, SCHEMBL89861, SCHEMBL251559, SCHEMBL448195, SCHEMBL1929701, SCHEMBL2162558, SCHEMBL2203530, SCHEMBL10598181, SBB008872, AKOS017342871, AS-81502, DB-253740, NS00029810, ST50411481, H54873, Q4733439, InChI=1/C8H14/c1-2-5-8-6-3-4-7-8/h2,8H,1,3-7H
Theoretical properties:
molecular_formula: C8H14
molecular_weight: 110.20 g/mol
exact_mass: 110.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Allylcyclopentane is a hydrocarbon that has the formula C8H14. This compound is a colourless liquid at room temperature.  It has been prepared from cyclopentylmagnesium bromide and allyl bromide.
Compound: SCHEMBL3686517
SMILES: O(C1=C(OCC)CC1)CC
InChIKey: MPWDHRXOYWRDMA-UHFFFAOYSA-N
Synonyms: SCHEMBL3686517
Theoretical properties:
molecular_formula: C8H14O2
molecular_weight: 142.20 g/mol
exact_mass: 142.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cysmethynil
SMILES: O=C(N)Cc1c2c(ccc(c2)-c3cc(ccc3)C)n(c1)CCCCCCCC
InChIKey: QIXBOOVPFRZHQQ-UHFFFAOYSA-N
Synonyms: Cysmethynil, 851636-83-4, R5MT8HFQ9E, DTXSID90426093, RefChem:130219, DTXCID30376927, 2-(1-octyl-5-(m-tolyl)-1H-indol-3-yl)acetamide, 1H-Indole-3-acetamide, 5-(3-methylphenyl)-1-octyl-, 2-(1-octyl-5-m-tolyl-1H-indol-3-yl)acetamide, CHEMBL240860, 5-(3-Methylphenyl)-1-octyl-1H-indole-3-acetamide, Icmt Inhibitor, 2-[5-(3-methylphenyl)-1-octylindol-3-yl]acetamide, 9J20, UNII-R5MT8HFQ9E, orb1694056, SCHEMBL2013327, SCHEMBL29711661, C25H32N2O, 2-[5-(3-methylphenyl)-1-octyl-1h-indol-3-yl]acetamide, HMS3740K09, BDBM50327696, MFCD22572757, AKOS032947852, NCGC00348156-03, AC-37876, DA-52263, HY-16160, G91026, 2-[5-(m-tolyl)-1-octyl-indol-3-yl]acetamide, A-119044, Q5201174, 2-[5-(3-methylphenyl)-1-octyl-1h-indol-3-yl] acetamide
Theoretical properties:
molecular_formula: C25H32N2O
molecular_weight: 376.5 g/mol
exact_mass: 376.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 10
heavy_atom_count: 28
topological_polar_surface_area: 48 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CYSMETHYNIL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cysmethynil is a chemical compound that is reported to inhibit Icmt, a protein that methylates a Ras protein, which then triggers uncontrolled cell growth. If Icmt no longer activates Ras, cell growth and proliferatation remains under normal control. As such, this small molecule has been investigated as a treatment for cancer. In animal models containing multiple human tumor growths, treatment with cysmethynil causes autophagy in the cell and results in cell death and reduced tumor burden.  In prostate cancer cells, cysmethynil inhibits Icmt such that the cell is stuck in the G1 phase, and this leads to the autophagic cell death.
SMILES: O=C1N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(N[C@H](C(N[C@@H](C(N([C@H](C(N([C@H](C(N([C@H]1C(C)C)C)=O)CC(C)C)C)=O)CC(C)C)C)=O)C)=O)C)=O)CC(C)C)C(C)C)CC(C)C)C)C)CC)[C@H](O)[C@@H](C/C=C/C=C)C)C
InChIKey: BICRTLVBTLFLRD-PTWUADNWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: VOCLOSPORIN is a protein listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 2-ACETYLPYRIDINE
SMILES: O=C(c1ncccc1)C
InChIKey: AJKVQEKCUACUMD-UHFFFAOYSA-N
Synonyms: 2-ACETYLPYRIDINE, 1122-62-9, Methyl 2-pyridyl ketone, 1-pyridin-2-ylethanone, 1-(Pyridin-2-Yl)Ethan-1-One, Ketone, methyl 2-pyridyl, 2-Acetopyridine, Ethanone, 1-(2-pyridinyl)-, FEMA No. 3251, 629O10UI3L, NSC-15043, RefChem:85007, 214-355-6, 1-(pyridin-2-yl)ethanone, Acetylpyridine, 2-Pyridyl methyl ketone, 1-(2-Pyridinyl)ethanone, MFCD00006303, 1-Pyridin-2-yl-ethanone, Acetyl pyridine, FEMA 3251, 1-(2-Pyridyl)-1-ethanone, CHEMBL11945, DTXSID7024409, 2-acetyl pyridine, 30440-88-1, Ethanone, 1-(pyridinyl)-, DTXCID804409, 2-Acetylpyridine (natural), CAS-1122-62-9, CCRIS 7784, EINECS 214-355-6, NSC 15043, 1-(pyridine-2-yl)ethanone, UNII-AQQ7807JD8, PYRIDINE, 2-ACETYL-, UNII-629O10UI3L, AI3-52210, 2-acetyipyridine, 2-acetyl-pyridine, SCHEMBL55127, 1-(2-Pyridinyl)ethanone #, 2-Acetylpyridine, >=99%, MLS002152864, SCHEMBL398283, SCHEMBL497105, SCHEMBL555283, AQQ7807JD8, orb3030374, orb3139163, SCHEMBL1526202, SCHEMBL8316521, 2-ACETYLPYRIDINE [FHFI], SCHEMBL29358072, 1-(2-Pyridinyl)ethanone, 9CI, 2-Acetylpyridine, >=99%, FG, CHEBI:193619, HMS2268O15, 1-(2-PYRIDINYL)-ETHANONE, 2-ACETYLPYRIDINE [USP-RS], Fr13957, NSC15043, Tox21_201499, Tox21_303104, BDBM50026891, SBB058824, STL145899, AKOS000119795, AB00686, CS-W008602, EBC-627109, FA31140, NCGC00091706-01, NCGC00091706-02, NCGC00256952-01, NCGC00259050-01, AS-14447, SMR000112288, DB-015932, A0111, NS00018664, ST51038532, EN300-19607, P19605, F044389, doi:10.14272/AJKVQEKCUACUMD-UHFFFAOYSA-N.1, Q4596853, F0001-0271, Z104474432, InChI=1/C7H7NO/c1-6(9)7-4-2-3-5-8-7/h2-5H,1H, 2-Acetylpyridine, United States Pharmacopeia (USP) Reference Standard
Theoretical properties:
molecular_formula: C7H7NO
molecular_weight: 121.14 g/mol
exact_mass: 121.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 30 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 189.00 to 193.00 °C. @ 760.00 mm Hg
density: 1.077-1.084
solubility: Soluble in ether and acids
vapor_pressure: 0.37 [mmHg]
Descriptions:
pubchem: 2-Acetylpyridine is an aromatic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Acetylpyridine is an organic compound with the formula CH3COC5H4N.  It is a viscous colorless liquid that is widely used as a flavoring substance. It is found in malt and produced by the Maillard reaction and by nixtamalization. It contributes to the flavor of corn tortillas, popcorn, and beer.
Compound: Notholaenic acid
SMILES: O=C(O)c1c(O)cc(OC)cc1CCc2ccc(OC)cc2
InChIKey: QTSHPXKETKYZMV-UHFFFAOYSA-N
Synonyms: Notholaenic acid, 72578-97-3, M566RQH8Y7, 4-Methoxy-6-(2-(4-methoxyphenyl)ethyl)salicylic acid, EINECS 276-722-7, 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]benzoic acid, UNII-M566RQH8Y7, 4-METHOXY-6-[2-(4-METHOXYPHENYL)ETHYL]SALICYLIC ACID, DTXSID80222900, QTSHPXKETKYZMV-UHFFFAOYSA-N, NS00037386, Q7062961, Benzoic acid, 2-hydroxy-4-methoxy-6-[2-(4-methoxyphenyl)ethyl]-
Theoretical properties:
molecular_formula: C17H18O5
molecular_weight: 302.32 g/mol
exact_mass: 302.11542367 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 22
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Notholaenic acid is a dihydrostilbenoid found in the farina of some ferns of the genus Argyrochosma (formerly part of Notholaena).
The compound was originally purified from the waxy frond exudate of Notholaena limitanea and Notholaena dealbata. Subsequent analysis showed that only N. limitanea var. mexicana secretes notholaenic acid, while other taxa reported to produce it in fact secreted isonotholaenic acid.
Notholaenic acid has been shown to have anti-HSV-1 (Herpes simplex virus 1) activity at high concentrations in vitro. It was artificially synthesized, starting from 3-benzyloxy-5-methoxybenzyl alcohol, in 1985.
Compound: (+)-Syringaresinol
SMILES: O1[C@H](c2cc(OC)c(O)c(c2)OC)[C@H]3CO[C@@H]([C@H]3C1)c4cc(OC)c(O)c(c4)OC
InChIKey: KOWMJRJXZMEZLD-HCIHMXRSSA-N
Synonyms: (+)-Syringaresinol, 21453-69-0, (+)-lirioresinol B, Syringaresinol, (+)-, 155K1084GO, CHEBI:47, NSC-329246, (7alpha,7'alpha,8alpha,8'alpha)-3,3',5,5'-tetramethoxy-7,9':7',9-diepoxylignane-4,4'-diol, PHENOL, 4,4'-((1S,3AR,4S,6AR)-TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-, 4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diylbis(2,6-dimethoxyphenol), 4,4'-(1S,3aR,4S,6aR)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diylbis(2,6-dimethoxyphenol), RefChem:51735, DL-Syringaresinol, (+/-)-Syringaresinol, 1177-14-6, Syringaresinol, (+/-)-, 6YWP8N8R9S, (-) Syringaresinol, 4,4'-((1S,3aR,4S,6aR)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl)bis(2,6-dimethoxyphenol), 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol, Lirioresinol A, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxy-, (1R,3aS,4R,6aS)-rel-, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-c)furan-1,4-diyl)bis(2,6-dimethoxy-, (1S-(1alpha,3aalpha,4alpha,6aalpha))-, Rel-(1R,3aS,4R,6aS)-4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxyphenol), syringarenol, UNII-6YWP8N8R9S, (+)-Syringaresinol, 98%, SCHEMBL120484, CHEMBL361362, orb1684189, orb1684636, SCHEMBL31658222, UNII-155K1084GO, KOWMJRJXZMEZLD-HCIHMXRSSA-N, GLXC-03308, GLXC-05601, BDBM50349826, NSC784477, AKOS030573572, NSC 329246, NSC-784477, FS145176, MS-27315, (-)-(7R,8S,7'R,8'S)-syringaresinol, HY-126030, CS-0090281, NS00097022, F92974, G60953, AO-645/21219008, Q7663351, 4,4'-[(1S,3ass,6ass)-Tetrahydro-1H,3H-furo[3,4-c]furan-1ss,4ss-diyl]bis(2,6-dimethoxyphenol), 4-[(3S,3aR,6S,6aR)-6-(4-hydroxy-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenol, 4-[4-(4-hydroxy-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenol, PHENOL, 4,4'-(TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1,4-DIYL)BIS(2,6-DIMETHOXY-, (1.ALPHA.,3A.ALPHA.,4.ALPHA.,6A.ALPHA.)-(+/-)-, Phenol, 4,4'-(tetrahydro-1H,3H-furo(3,4-C)furan-1,4-diyl)bis(2,6-dimethoxy-, (1alpha,3aalpha,4alpha,6aalpha)-(+/-)-
Theoretical properties:
molecular_formula: C22H26O8
molecular_weight: 418.4 g/mol
exact_mass: 418.16276778 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 95.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol.
chebi: The (7α,7'α,8α,8'α)-stereoisomer of syringaresinol.
chembl: SYRINGARESINOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Syringaresinol is a lignan found in Castela emoryi, in Prunus mume.
This compound inhibits Helicobacter pylori motility in vitro.
Compound: 4,4'-(4-methylpent-1-ene-2,4-diyl)diphenol
SMILES: Oc1ccc(C(=C)CC(c2ccc(O)cc2)(C)C)cc1
InChIKey: MZLYLGGRVAFGBY-UHFFFAOYSA-N
Synonyms: 4,4'-(4-methylpent-1-ene-2,4-diyl)diphenol, 4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene, TZ5YWX57VV, MBP cpd, RefChem:860914, 13464-24-9, Phenol, 4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-, 2,4-bis(4-hydroxyphenyl)-4-methyl-1-pentene, 4-[4-(4-hydroxyphenyl)-4-methylpent-1-en-2-yl]phenol, 4-Methyl-2,4-bis(p-hydroxyphenyl)pent-1-ene, Phenol,4,4'-(1,1-dimethyl-3-methylene-1,3-propanediyl)bis-, 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene, C13625, 4-[3-(4-hydroxyphenyl)-3-methyl-1-methylene-butyl]phenol, 4,4'-(1,1-Dimethyl-3-methylene-1,3-propanediyl)bis[phenol]; 4-Methyl-2,4-bis(p-hydroxyphenyl)pent-1-ene;, UNII-TZ5YWX57VV, SCHEMBL3419256, DTXSID0065482, CHEBI:31129, NAA46424, MFCD00029780, AKOS024324168, NS00134761, 2-Methyl-4-pentene, 2,4-bis(4-hydroxyphenyl)-, Q4637168, PHENOL, 4,4'-(1,1-DIMETHYL-3-METHYLENETRIMETHYLENE)DI-
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-Methyl-2,4-bis-(p-hydroxyphenyl)pent-1-ene is a member of phenols.
wikipedia: 4-Methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene (MBP) is a metabolite of bisphenol A (BPA). MBP has potent estrogenic activity in vitro and in vivo, up to thousandfold stronger than BPA. It may also play a role in neuronal cell apoptosis and may increase risk for several forms of cancer.
SMILES: O=c1ncccn1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)O
InChIKey: RPQZTTQVRYEKCR-WCTZXXKLSA-N
Theoretical properties:
molecular_formula: C9H12N2O5
molecular_weight: 228.20 g/mol
exact_mass: 228.07462149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 103 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zebularine is a member of pyrimidine ribonucleosides.
chembl: ZEBULARINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Isofraxidin
SMILES: O=c1oc2c(OC)c(O)c(OC)cc2cc1
InChIKey: HOEVRHHMDJKUMZ-UHFFFAOYSA-N
Synonyms: Isofraxidin, 486-21-5, 7-hydroxy-6,8-dimethoxychromen-2-one, 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one, 6,8-dimethoxy-7-hydroxycoumarin, 7-Hydroxy-6,8-dimethoxycoumarin, NSC-324637, DTXSID70197557, 304915F056, iso-Fraxidin, RefChem:149345, DTXCID30120048, 6,8-Dimethoxy-7-hydroxy-coumarin, 879-621-1, Phytodolor, 7-hydroxy-6,8-dimethoxy-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, 6,8-Dimethoxyumbelliferone, MFCD00221757, 7-hydroxy-6,8-dimethoxy-chromen-2-one, Umbelliferone, 6,8-dimethoxy-, Coumarin, 7-hydroxy-6,8-dimethoxy-, NSC 324637, BRN 0202652, UNII-304915F056, Isofraxidin (Standard), 5-18-04-00332 (Beilstein Handbook Reference), CHEMBL451518, orb1301356, orb3140864, SCHEMBL3924718, Isofraxidin, analytical standard, SCHEMBL30098746, CHEBI:81121, HY-N0774R, WLZ4663, GLXC-07044, HMS5086A19, HY-N0774, MSK000535, NSC324637, s9240, ISOFRAXIDIN B814484K143, AKOS000278010, AC-8051, CCG-266730, EBC-615864, FI65562, BS-42209, DB-050272, CS-0009797, NS00134341, C17480, 2H-1- Benzopyran-2-one, 7-hydroxy-6,8-dimethoxy-, Q15426264, 6,8-Dimethoxyumbelliferone; 7-Hydroxy-6,8-dimethoxychromen-2-one; 7-Hydroxy-6,8-dimethoxycoumarin, Isofraxidin7-hydroxy-6,8-dimethoxychromen-2-one; 6,8-Dimethoxyumbelliferone; 7-Hydroxy-6,8-dimethoxy-2H-1-benzopyran-2-one
Theoretical properties:
molecular_formula: C11H10O5
molecular_weight: 222.19 g/mol
exact_mass: 222.05282342 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 65 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isofraxidin is a hydroxycoumarin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isofraxidin is a chemical compound found in a variety of plants including Eleutherococcus senticosus.
Compound: Triisopropanolamine
SMILES: OC(CN(CC(O)C)CC(O)C)C
InChIKey: SLINHMUFWFWBMU-UHFFFAOYSA-N
Synonyms: Triisopropanolamine, 122-20-3, TIPA, TRIS(2-HYDROXYPROPYL)AMINE, Tri-2-propanolamine, Tri-iso-propanolamine, Tris(2-propanol)amine, Tris(2-hydroxy-1-propyl)amine, 2-Propanol, 1,1',1''-nitrilotri-, 2-Propanol, 1,1',1''-nitrilotris-, 1,1',1''-Nitrilotri-2-propanol, Triisopropanolamin, W9EN9DLM98, 1,1',1''-Nitrilotris(2-propanol), DTXSID5021415, UNICHEM TIPA, NSC-4010, DTXCID201415, 1,1',1''-Nitrilotris[2-propanol], 204-528-4, TiPlA, RefChem:191697, 1,1',1''-Nitrilotripropan-2-ol, 1-[bis(2-hydroxypropyl)amino]propan-2-ol, 1,1',1''-Nitrilotris(propan-2-ol), NSC 4010, MFCD00004533, 3,3',3''-Nitrilotri(2-propanol), Triisopropanolamine (mixture of isomers), Caswell No. 891, CAS-122-20-3, CCRIS 4884, HSDB 5593, EINECS 204-528-4, UNII-W9EN9DLM98, EPA Pesticide Chemical Code 004209, BRN 1071570, AI3-01450, trisisopropanolamine, 1,1',1''-nitrilotris-2-propanol, tris(isopropanol)amine, Triisopropanolamine 80%, Triisopropanolamine 85%, Triisopropanolamine 97%, Triisopropanolamine, 95%, EC 204-528-4, tris-(2-hydroxypropyl)amine, SCHEMBL28985, 4-04-00-01680 (Beilstein Handbook Reference), 1,1''-Nitrilotri-2-propanol, CHEMBL1877948, SCHEMBL10952109, 3,3''-Nitrilotri(2-propanol), NSC4010, 1,1''-Nitrilotris(2-propanol), CHEBI:170017, 2-Propanol,1',1''-nitrilotri-, 2-Propanol,1',1''-nitrilotris-, AAA12220, Tox21_201952, Tox21_302748, MSK161729, AKOS015965047, 1,1',1''-Nitrilotri(-2-propanol), 1,1',1''-Nitrilotri(propan-2-ol), CS-W010723, MSK161729-100A, Triisopropanolamine (mixture of isomer), MSK161729-1000A, NCGC00164112-01, NCGC00164112-02, NCGC00256448-01, NCGC00259501-01, LS-13727, TRIS(2-HYDROXYPROPYL)AMINE [HSDB], WLN: QY1 & 1N1YQ1 & 1YQ1, NS00010227, D70439, EN300-8108474, propane, 1-di(2-hydroxypropyl)amino-2-hydroxy-, F544573, Q1729503, Triisopropanolamine Solution in Acetonitrile, 1000ug/mL, Triisopropanolamine Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C9H21NO3
molecular_weight: 191.27 g/mol
exact_mass: 191.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 13
topological_polar_surface_area: 63.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline, white solid
color: Crystalline, white solid
boiling_point: 581 °F at 760 mmHg (NTP, 1992)
melting_point: 113 °F (NTP, 1992)
density: 1.02 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: Soluble (NTP, 1992)
flash_point: 320 °F (NTP, 1992)
vapor_pressure: less than 0.01 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: Triisopropanolamine is an amino alcohol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triisopropanolamine is an amine used for a variety of industrial applications including as an emulsifier, stabilizer, and chemical intermediate. It is also used to neutralize acidic components of some herbicides.
Compound: ASPERGILLIC ACID
SMILES: O=c1n(O)c(cnc1CC(C)C)C(CC)C
InChIKey: IUZCDJYHMMWBBE-UHFFFAOYSA-N
Synonyms: ASPERGILLIC ACID, 6-sec-Butyl-1-hydroxy-3-isobutyl-2(1H)-pyrazinone, 1-hydroxy-3-isobutyl-6-sec-butyl-pyrazin-2-one, NSC-22939, 6-butan-2-yl-1-hydroxy-3-(2-methylpropyl)pyrazin-2-one, RefChem:916349, 41YKP41T0A, NSC22939, 490-02-8, Granegillin, Aspergillic acid, DL-, Aspergillic acid, (+/-)-, MLS002638912, 22810-67-9, OP8S9B694G, 2(1H)-Pyrazinone, 1-hydroxy-6-(1-methylpropyl)-3-(2-methylpropyl)-, 3-Isobutyl-6-sec-butyl-2-hydroxypyrazine 1-oxide, Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide, 2-Pyrazinol, 6-(1-methylpropyl)-3-(2-methylpropyl)-, 1-oxide, UNII-OP8S9B694G, 6-sec-butyl-1-hydroxy-3-isobutylpyrazin-2(1h)-one, Spectrum_000388, SpecPlus_000024, Spectrum3_001165, Spectrum4_001556, Spectrum5_000152, BSPBio_002749, KBioGR_002052, KBioSS_000868, DivK1c_006120, CHEBI:2879, SCHEMBL1370433, CHEMBL4297021, KBio1_001064, KBio2_000868, KBio2_003436, KBio2_006004, KBio3_002249, DTXSID10871687, HY-N14187, SMR001548374, 3-isobutyl-6-s-butyl-2-hydroxypyrazine-1-oxide, Q4807880, pyrazin-2(1H)-one, 6-sec-butyl-1-hydroxy-3-isobutyl-, 6-(Butan-2-yl)-1-hydroxy-3-(2-methylpropyl)pyrazin-2(1H)-one
Theoretical properties:
molecular_formula: C12H20N2O2
molecular_weight: 224.30 g/mol
exact_mass: 224.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 52.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Aspergillic acid is a member of pyrazines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Aspergillic acid is an organic chemical compound with the molecular formula C12H20N2O2. It has a pale yellow crystalline appearance. Aspergillic acid is most commonly known as an antibiotic and antifungal agent that is derived from certain strains of the fungus Aspergillus flavus.
SMILES: O=C([O-])N(c1cc(c(N(C)C)cc1)C)C
InChIKey: NWLZUNOZAOJBJN-UHFFFAOYSA-M
Theoretical properties:
molecular_formula: C11H15N2O2-
molecular_weight: 207.25 g/mol
exact_mass: 207.113352725 g/mol
formal_charge: -1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 46.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: APICA
SMILES: O=C(NC12CC3CC(C1)CC(C2)C3)c4c5c(cccc5)n(c4)CCCCC
InChIKey: MDJYHWLDDJBTMX-UHFFFAOYSA-N
Synonyms: APICA, 1345973-50-3, 2NE1, N-(1-Adamantyl)-1-pentyl-1H-indole-3-carboxamide, DTXSID80745427, RefChem:1090774, DTXCID70696171, SDB-001, N-(1-adamantyl)-1-pentylindole-3-carboxamide, UNII-HKU510FH74, HKU510FH74, SDB 001, CHEMBL4104511, 1-pentyl-N-tricyclo[3.3.1.13,7]dec-1-yl-1H-indole-3-carboxamide, 1-PENTYL-N-TRICYCLO(3.3.1.13,7)DEC-1-YL-1H-INDOLE-3-CARBOXAMIDE, N-(adamtan-1-yl)-1-pentyl-1H-indole-3-carboxamide, SCHEMBL17291908, SCHEMBL29462270, BDBM50257659, MFCD27952520, AKOS025149436, CA175123, NS00018073, N-(Adamantan-1-yl)-1-pentyl-1H-indole-3-carboxamide
Theoretical properties:
molecular_formula: C24H32N2O
molecular_weight: 364.5 g/mol
exact_mass: 364.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 27
topological_polar_surface_area: 34 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: APICA or Apica  may refer to: