JAZL/ChemGist-CHON huggingface dataset:
Compound: 170230-39-4
SMILES: O=C(Nc1cc(OCCN(C)C)c(OC)cc1)c2ccc(-c3c(cc(-c4noc(n4)C)cc3)C)cc2
InChIKey: JRNUKVFYILMMLX-UHFFFAOYSA-N
Synonyms: 170230-39-4, SB 216641, SB-216641, ZM4360761C, (1,1'-Biphenyl)-4-carboxamide, N-(3-(2-(dimethylamino)ethoxy)-4-methoxyphenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-, N-(3-(2-dimethylaminoethoxy)-4-methoxyphenyl)-4-(2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)benzamide, N-[3-(2-dimethylaminoethoxy)-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide, RefChem:181548, SB-216641A, N-(3-(2-(dimethylamino)ethoxy)-4-methoxyphenyl)-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide, N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide, CID 3292447, MFCD00941598, N-{3-[2-(DIMETHYLAMINO)ETHOXY]-4-METHOXYPHENYL}-2'-METHYL-4'-(5-METHYL-1,2,4-OXADIAZOL-3-YL)-[1,1'-BIPHENYL]-4-CARBOXAMIDE, Tocris-1242, SB-216,641, C28H30N4O4, N-(3-(2-(DIMETHYLAMINO)ETHOXY)-4-METHOXYPHENYL)-2'-METHYL-4'-(5-METHYL-1,2,4-OXADIAZOL-3-YL)(1,1'-BIPHENYL)-4-CARBOXAMIDE, N-[3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-carboxamide, N-{3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl}-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-carboxamide, Biomol-NT_000123, GTPL28, CHEMBL20963, BPBio1_000134, orb2308711, SCHEMBL2360553, DTXSID4043985, SCHEMBL29390887, UNII-ZM4360761C, BDBM85166, CHEBI:92537, EX-A893, SB-216641 HCl, JRNUKVFYILMMLX-UHFFFAOYSA-N, PDSP1_000533, PDSP2_000531, AKOS027338666, CAS_3292447, NSC_3292447, NCGC00025071-01, NCGC00025071-02, NCGC00025071-03, BS-23837, L001346, Q7388907, BRD-K30867024-001-01-1, BRD-K30867024-003-01-7, BRD-K30867024-003-03-3, N-[3-(2-dimethylaminoethoxy)-4-methoxyphenyl]-2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxamide, N-[3-[2-(dimethylamino)ethoxy]-4-methoxy-phenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide, N-[3-[2-(Dimethylamino)ethoxy]-4-methoxyphenyl]-2a(2)-methyl-4a(2)-(5-methyl-1,2,4-oxadiazol-3-yl)[1,1a(2)-biphenyl]-4-carboxamide
Theoretical properties:
molecular_formula: C28H30N4O4
molecular_weight: 486.6 g/mol
exact_mass: 486.22670545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 9
heavy_atom_count: 36
topological_polar_surface_area: 89.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-[3-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]-4-[2-methyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]benzamide is a member of benzamides.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: SB-216641 is a drug which is a selective antagonist for the serotonin receptor 5-HT1B, with around 25x selectivity over the closely related 5-HT1D receptor. It is used in scientific research, and has demonstrated anxiolytic effects in animal studies.
Compound: 4812-40-2
SMILES: O=[N+]([O-])c1n(c(CO)nc1)CCO
InChIKey: AEHPOYAOLCAMIU-UHFFFAOYSA-N
Synonyms: 4812-40-2, Hydroxymetronidazole, 1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole, 2-Hydroxymetronidazole, 2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol, 7RUI9488IL, 2-hydroxymethylmetronidazole, DTXSID20197426, RP 20396, RP-20396, RefChem:422235, DTXCID30119917, Hydroxy Metronidazole, Metronidazole-OH, Metronidazole-hydroxy, 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol, 1H-Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-, 2-[2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl]ethan-1-ol, 1-(2-Hydroxyethyl)-2-(hydroxymethyl)-5-nitroimidazole, 2-[2-(hydroxymethyl)-5-nitro-imidazol-1-yl]ethanol, Metronidazole-hydroxy 100 microg/mL in Acetonitrile, 2-(2-(hydroxymethyl)-5-nitro-1H-imidazol-1-yl)ethan-1-ol, 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole (Hydroxymetronidazole), MNZOH, CCRIS 2148, BRN 0883934, UNII-7RUI9488IL, 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole; Hydroxymetronidazole; 2-(Hydroxymethyl)-5-nitroimidazole-1-ethanol, Metronidazole Impurity H, Imidazole-1-ethanol, 2-hydroxymethyl-5-nitro-, Imidazole-1-ethanol, 2-(hydroxymethyl)-5-nitro-, 5-23-10-00558 (Beilstein Handbook Reference), orb3025465, orb3027310, CHEMBL3544702, SCHEMBL10920908, MSK5556, CHEBI:166538, EBC-13848, MFCD01721480, MSK5556-100M, AKOS006283474, AKOS040758158, MSK5556-1000M, FH24048, 20396 RP, AS-82869, DA-27682, HY-136440, CS-0129416, NS00000157, G13044, Metronidazole-hydroxy 100 microg/mL in Methanol, Q5955628, Metronidazole-hydroxy Solution in Methanol, 1000ug/mL, Metronidazole-hydroxy Solution in Methanol, 100ug/mL, Metronidazole-OH, VETRANAL(TM), analytical standard, 2-(2-(Hydroxymethyl)-5-nitro-1H-imidazol-1-yl)ethanol, HYDROXYETHYL)-2-HYDROXYMETHYL-5-NITROIMIDAZOLE, 1-(2-, 1-(.BETA.-HYDROXYETHYL) 2-HYDROXYMETHYL-5-NITROIMIDAZOLE
Theoretical properties:
molecular_formula: C6H9N3O4
molecular_weight: 187.15 g/mol
exact_mass: 187.05930578 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Metronidazole-OH is a member of imidazoles and a C-nitro compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hydroxymetronidazole is the main metabolite of metronidazole.  Both have antibiotic and antiprotozoal activity.
Compound: Hopantenic acid
SMILES: O=C(NCCCC(=O)O)[C@H](O)C(CO)(C)C
InChIKey: SBBDHANTMHIRGW-QMMMGPOBSA-N
Synonyms: Hopantenic acid, 18679-90-8, D-Homopantothenic acid, Pantocalcin, Hopanteninsaeure, Acido hopantenico, Acide hopantenique, Hopantenic acid [INN], Acidum hopantenicum, Acide hopantenique [INN-French], Acido hopantenico [INN-Spanish], Acidum hopantenicum [INN-Latin], N-pantoyl-GABA, UNII-H473MVB16U, Pantocalcin (TN), Hopantenic acid (INN), D-(+)-4-(2,4-Dihydroxy-3,3-dimethylbutyramido)butyric acid, HOPANTENIC ACID [MI], DTXSID6048331, 4-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]butanoic acid, HOPANTENIC ACID [WHO-DD], (R)-(+)-4-(2,4-Dihydroxy-3,3-dimethylbutyramido)buttersaeure, BUTYRIC ACID, 4-(2,4-DIHYDROXY-3,3-DIMETHYLBUTYRAMIDO)-, D-(+)-, Acide hopantenique (INN-French), Acido hopantenico (INN-Spanish), Acidum hopantenicum (INN-Latin), 4-(((2R)-2,4-DIHYDROXY-3,3-DIMETHYL-1-OXOBUTYL)AMINO)BUTANOIC ACID, 4-((2R)-2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid, pantogab, (R)-isomer, RefChem:146814, DTXCID7028306, Hopantenic, (R)-4-(2,4-Dihydroxy-3,3-dimethylbutanamido)butanoic acid, HOPan, 4-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]butanoic acid, H473MVB16U, 4-[[(2R)-2,4-dihydroxy-3,3-dimethyl-butanoyl]amino]butanoic acid, Dexpanthenol impurity I, Calicum hopantenate, Dexpanthenol Impurity 2, Dexpanthenol Impurity 8, 4-[(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)amino]butanoic acid, orb1691414, SCHEMBL1649293, CHEMBL2110783, CHEBI:134949, SBBDHANTMHIRGW-QMMMGPOBSA-N, ALBB-038666, MFCD01941640, SBB080738, AKOS005267205, DB14044, HY-139729, CS-0254878, NS00068807, D08042, F87812, SBI-0654639.0001, Q4143336, (R)-4-(24-Dihydroxy-33-dimethylbutanamido)butanoic acid, 4-((2R)-2,4-dihydroxy-3,3-dimethylbutanoylamino)butanoic acid, Butanoic acid, 4-[[(2R)-2,4-dihydroxy-3,3-dimethyl-1-oxobutyl]amino]-, (R)-4-(2 pound not4-Dihydroxy-3 pound not3-dimethylbutanamido)butanoic acid
Theoretical properties:
molecular_formula: C10H19NO5
molecular_weight: 233.26 g/mol
exact_mass: 233.12632271 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 7
heavy_atom_count: 16
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hopantenic acid is an organonitrogen compound and an organooxygen compound. It is functionally related to a gamma-amino acid.
chembl: HOPANTENIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hopantenic acid (homopantothenic acid), also known as N-pantoyl-GABA, is a central nervous system depressant.  Formulated as the calcium salt, it is used as a pharmaceutical drug in the Russian Federation for a variety of neurological, psychological and psychiatric conditions and sold as Pantogam (Russian: Пантогам).
Compound: alpha-Sophorose
SMILES: O1[C@@H](O[C@H]2[C@H](O[C@H](CO)[C@H]([C@@H]2O)O)O)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: HIWPGCMGAMJNRG-NCFXGAEVSA-N
Synonyms: alpha-Sophorose, 20880-64-2, 2-O-beta-D-Glucopyranosyl-alpha-D-glucopyranose, J4T1E9L00P, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxane-2,4,5-triol, RefChem:935522, GlyTouCan:G71571NA, (2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-2,4,5-triol, G71571NA, 244-095-9, MFCD00042795, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2,4,5-triol, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol, a-Sophorose hydrate, starbld0009525, 2-O-beta-D-Glucopyranosyl-alpha-D-glucose, .ALPHA.-SOPHOROSE, UNII-J4T1E9L00P, SCHEMBL112674, b-D-Glc-(1?2)-D-Glc, orb1679990, DTXSID001384330, EINECS 244-095-9, EINECS 253-374-4, AKOS024319663, OS06893, a-D-Glucopyranose,2-O-b-D-glucopyranosyl-, DB-251622, NS00051319, 2-O-(b-D-Glucopyranosyl)-a-D-glucose hydrate, 2-O-I(2)-D-Glucopyranosyl-I+/--D-glucopyranose, Q3045001, .ALPHA.-D-GLUCOPYRANOSE, 2-O-.BETA.-D-GLUCOPYRANOSYL-, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol, (2S,3R,4S,5S,6R)-6-methylol-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol
Theoretical properties:
molecular_formula: C12H22O11
molecular_weight: 342.30 g/mol
exact_mass: 342.11621151 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 190 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A glycosylglucose that is <small>D</small>-glucopyranose attached to a β-<small>D</small>-glucopyranosyl unit at position 2 via a glycosidic linkage.
wikipedia: Sophorose is a disaccharide, a dimer of glucose. It differs from other glucose dimers such as maltose in having an unusual β-1,2 bond. It was isolated in 1938 from pods of Sophora japonica. It is a component of sophorolipids. It is a product of the caramelization of glucose.
Compound: perrottetinene
SMILES: O1c2c(c(O)cc(c2)CCc3ccccc3)[C@@H]4C=C(C)CC[C@@H]4C1(C)C
InChIKey: DYHMKBLKWFFFSZ-UXHICEINSA-N
Synonyms: perrottetinene, 160041-34-9, HZ8N3GKD3U, DTXSID401028205, (6aS,10aR)-6,6,9-trimethyl-3-(2-phenylethyl)-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol, (6aS,10aR)-6a,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-(2-phenylethyl)-6H-dibenzo(b,d)pyran-1-ol, (6aS,10aR)-6,6,9-trimethyl-3-(2-phenylethyl)-6a,7,8,10a-tetrahydrobenzo(c)chromen-1-ol, RefChem:906251, DTXCID801513787, (6aS,10aR)-6,6,9-trimethyl-3-phenethyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, Perrottetinen, Perrottetinene, (-)-, SCHEMBL21680842, SCHEMBL29421991, Q7169687, 6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-(2-phenylethyl)-, (6aS,10aR)-, 6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-(2-phenylethyl)-, (6as-cis)-
Theoretical properties:
molecular_formula: C24H28O2
molecular_weight: 348.5 g/mol
exact_mass: 348.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 26
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Perrottetinene is a naturally occurring cannabinoid compound found in liverworts from the family Radulaceae native to Japan, New Zealand and Costa Rica, namely Cladoradula perrottetii, Radula marginata and Radula laxiramea, along with a number of similar compounds. Its chemical structure closely resembles that of THC, the main active component of marijuana but with a cis rather than trans conformation and a bibenzyl tailchain instead of pentyl. The absolute configuration of perrottetinene was established in 2008 by an enantioselective total synthesis.
Compound: Coprine
SMILES: O=C(O)[C@@H](N)CCC(=O)NC1(O)CC1
InChIKey: OEEZRBUCLFMTLD-YFKPBYRVSA-N
Synonyms: Coprine, 58919-61-2, n-(1-hydroxycyclopropyl)-l-glutamine, N(5)-(1-Hydroxycyclopropyl)-L-glutamine, (2S)-2-amino-5-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid, 28L2R8DM94, L-Glutamine, N-(1-hydroxycyclopropyl)-, CHEBI:3875, DTXSID00974419, (2S)-2-amino-5-((1-hydroxycyclopropyl)amino)-5-oxopentanoic acid, RefChem:919030, DTXCID601401847, L-coprine, SCHEMBL320268, UNII-28L2R8DM94, orb1697735, n5-(1-hydroxycyclopropyl)glutamine, (2S)-5-amino-2-[(1-hydroxycyclopropyl)amino]-5-oxopentanoic acid, AKOS040751246, DA-52051, N5-1-HYDROXYCYCLOPROPYL-L-GLUTAMINE, C08271, Q1131548
Theoretical properties:
molecular_formula: C8H14N2O4
molecular_weight: 202.21 g/mol
exact_mass: 202.09535693 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coprine is a non-proteinogenic L-alpha-amino acid that is L-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, Coprinus atramentarius, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect'). It has a role as a metabolite, a mycotoxin and an EC 1.2.1.3 [aldehyde dehydrogenase (NAD(+))] inhibitor. It is a L-glutamine derivative, a dicarboxylic acid monoamide, a member of cyclopropanes and a non-proteinogenic L-alpha-amino acid.
chebi: A non-proteinogenic <small>L</small>-α-amino acid that is <small>L</small>-glutamine in which one of the hydrogens attached to the amide nitrogen is replaced by a 1-hydroxycyclopropyl group. Found in the ink-cap mushroom, <em>Coprinus atramentarius</em>, it causes an unpleasant hypersensitivity to alcohol (the 'disulfiram effect').
wikipedia: Coprine is a toxin. It was first isolated from common inkcap (Coprinopsis atramentaria). It  occurs in mushrooms in the genus Coprinopsis, specifically within sections Alopeciae, Atramentariae, and Picaceae. When combined with alcohol, it causes "Coprinus syndrome". It inhibits the enzyme aldehyde dehydrogenase, which is involved in the metabolism of alcohol. This inhibition leads to a buildup of acetaldehyde, causing an alcohol flush reaction. Because of this, the mushroom is commonly referred to as Tippler's Bane.
Compound: 166412-78-8
SMILES: O=C(OCCCCCCC(C)C)C1C(C(=O)OCCCCCCC(C)C)CCCC1
InChIKey: HORIEOQXBKUKGQ-UHFFFAOYSA-N
Synonyms: 166412-78-8, Bis(7-methyloctyl) Cyclohexane-1,2-dicarboxylate, Diisononyl hexahydrophthalate, DINCH, Hexamoll DINCH, Diisononyl cyclohexane-1,2-dicarboxylate, 1,2-Cyclohexanedicarboxylic acid, 1,2-diisononyl ester, Flocare 35138, Hexamoll, Elatur CH, H26MNT7GT7, Bis(isononyl)cyclohexane 1,2-dicarboxylate, HEXAMOLL [HSDB], HSDB 8098, 1,2-Cyclohexanedicarboxylic acid, diisononyl ester, RefChem:587834, DTXSID8047395, 605-439-7, 1,2-Cyclohexanedicarboxylic acid, dinonyl ester, 318292-43-2, DI-ISONONYL-CYCLOHEXANE-1,2-DICARBOXYLATE, 1,2-Bis(7-methyloctyl)cyclohexyl-1,2-dicarboxylate, 1,2-Cyclohexanedicarboxylic acid, bis(7-methyloctyl) ester, C26H48O4, MFCD16038228, 1,?2-?Bis(7-?methyloctyl)cyclohexyl-1,2-dicarboxylate, UNII-H26MNT7GT7, Hexamoll (Technical Grade), diisononyl cyclohexane, Lurasidone Impurity 112, Plastic additive 24 CRS, Bis(7-methyloctyl)cyclohexane-1,2-dicarboxylate, DSSTox_CID_27395, DSSTox_RID_82317, DSSTox_GSID_47395, 1,2-Cyclohexane dicarboxylic acid diisononyl ester, SCHEMBL337395, CHEMBL3182578, DTXSID20274044, Tox21_300638, MSK163550, AKOS016005012, bis(7-Methyloctyl) tetrahydrophthalate, CS-W018642, MSK163550-100H, 1,2-Cyclohexanedicarboxylic acid, bis(7-methyloctyl) ester 100 microg/mL in Acetonitrile, NCGC00248119-01, NCGC00254351-01, FB139381, MSK163550-1000, CAS-166412-78-8, NS00002037, O11702, Q161456, 1,2-Cyclohexanedicarboxylic acid, bis-isononyl ester, Bis(isononyl)cyclohexane 1,2-dicarboxylate Solution in Hexane, 1000?g/mL, Bis(isononyl)cyclohexane 1,2-dicarboxylate Solution in Hexane, 100ug/mL, 1,2-Cyclohexanedicarboxylic acid, bis-isononyl ester 100 microg/mL in Acetonitrile, 1,2-Cyclohexanedicarboxylic acid, bis(7-methyloctyl) ester (9CI); Bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate; Bis(7-methyloctyl) tetrahydrophthalate
Theoretical properties:
molecular_formula: C26H48O4
molecular_weight: 424.7 g/mol
exact_mass: 424.35526001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 18
heavy_atom_count: 30
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Odorless
boiling_point: 394 °C
density: Specific gravity slightly less than 1
solubility: Iin water, <0.02 mg/L
flash_point: 224 °C (COC)
vapor_pressure: VP: 1.2X10-7 mm Hg
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,2-Cyclohexane dicarboxylic acid diisononyl ester (DINCH) is a mixture of organic compounds with the formula C6H10(CO2C9H19)2. DINCH is colorless oil.  It is used as a plasticizer for the manufacture of flexible plastic articles in sensitive application areas such as toys, medical devices, and food packaging. It is of interest as an alternative for phthalate plasticizers, which are implicated as endocrine disruptors.
Compound: 20315-68-8
SMILES: O(c1cc2c([nH]c3c2CCNC3)cc1)C
InChIKey: QYMDEOQLJUUNOF-UHFFFAOYSA-N
Synonyms: 20315-68-8, pinoline, 6-methoxytryptoline, 6-Methoxy-1,2,3,4-tetrahydro-beta-carboline, 1H-Pyrido[3,4-b]indole, 2,3,4,9-tetrahydro-6-methoxy-, BR3W85U4GS, 2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido(3,4-b)indole, 1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-methoxy-, DTXSID30174203, 2,3,4,9-Tetrahydro-6-methoxy-1H-pyrido[3,4-b]indole, 6-methoxytetrahydronorharmane, RefChem:543755, 6-methoxy-1,2,3,4-tetrahydro beta-carboline, DTXCID5096694, 6-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole, 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole, 6-MeOthbc, 6-methoxy-2,3,4,9-tetrahydro-1H-beta-carboline, MFCD00012071, 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4b] indole, 6-Methoxytetrahydro-beta-carboline, 6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole, CHEMBL266084, BRN 0172873, Pinolin, 6-Methoxy-THBC, 1H-Pyrido[3,4-b]indole,2,3,4,9-tetrahydro-6-methoxy-, UNII-BR3W85U4GS, Lopac-291552, Lopac0_000002, Oprea1_064448, 5-23-12-00047 (Beilstein Handbook Reference), MLS002153360, BIDD:GT0432, SCHEMBL329762, SCHEMBL585847, SCHEMBL29440302, Methoxytetrahydro-beta-carboline;, HMS2270A22, HMS3260A05, ALBB-009249, Tox21_500002, 6-Methoxytetrahydro-.beta.-carboline, BDBM50136492, STK505778, AKOS001588738, CCG-204098, CS-W015500, EBC-149026, FS-6502, LP00002, SDCCGMLS-0411989.P028, SDCCGSBI-0049991.P002, MLS-0411989, NCGC00014996-01, NCGC00014996-02, NCGC00014996-03, NCGC00014996-04, NCGC00014996-05, NCGC00093529-01, NCGC00093529-02, NCGC00260687-01, FM119277, PD015498, SMR000112443, ST089417, SY045548, MLS-0411989.P016, DB-045172, 6-methoxy-1,2,3,4-tetrahydrobeta-carboline, EU-0034440, EU-0100002, NS00115883, EN300-374268, 6-Methoxy-1,2,3,4-tetrahydro-.beta.-carboline, F329163, SR-01000075630, .beta.-Carboline, 1,2,3,4-tetrahydro-6-methoxy-, Q3905316, SR-01000075630-1, Methyl 2,3,4,9-tetrahydro-1H-beta-carbolin-6-yl ether #, 6-Methoxy-1,2,3,4-tetrahydro-9H-pyrido[3,4-b]indole, 97%
Theoretical properties:
molecular_formula: C12H14N2O
molecular_weight: 202.25 g/mol
exact_mass: 202.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 37.1 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: Pinoline is a β-carboline and methoxylated tryptoline (5-methoxytryptoline) long claimed to be produced in the pineal gland during the metabolism of melatonin, however its pineal occurrence remains controversial. Its IUPAC name is 6-methoxy-1,2,3,4-tetrahydro-β-carboline, usually abbreviated as 6-MeO-THBC, and its more common name is a contraction of "pineal β-carboline". The biological activity of this molecule is of interest as a potential free radical scavenger, also known as an antioxidant, and as a monoamine oxidase A inhibitor.
Bausch & Lomb filed a patent for a drug delivery device utilizing this molecule, designed to treat various ophthalmic disorders in 2006.
Compound: Tutin
SMILES: O=C1O[C@H]2[C@@H](O)[C@@]3([C@@]([C@@H]1[C@@H]2C(=C)C)(O)[C@H]4O[C@H]4[C@@]35OC5)C
InChIKey: CCAZWUJBLXKBAY-ULZPOIKGSA-N
Synonyms: Tutin, Tutine, Tutu, Toot poison, (+)-Tutin, 2571-22-4, DTXSID30180400, B69P754702, (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one, (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-7-methyl-12-prop-1-en-2-ylspiro(4,10-dioxatetracyclo(7.2.1.02,7.03,5)dodecane-6,2'-oxirane)-11-one, RefChem:192599, DTXCID00102891, (1aS-(1a alpha,1b beta,2 beta,5 beta,6 alpha,6a beta,7 beta,7a alpha,8S*))-hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2 alpha H)-one, 2',8'-dihydroxy-7'-methyl-12'-(prop-1-en-2-yl)-4',10'-dioxaspiro(oxirane-2,6'-tetracyclo(7.2.1.02,7.03,5)dodecane)-11'-one, Tutinlosung, UNII-B69P754702, TUTIN [MI], SCHEMBL290472, CHEBI:9783, CHEMBL297057, TUTIN, (+)-, GLXC-17307, (1aS-(1aalpha,1bbeta,2beta,5beta,6alpha,6abeta,7beta,7aalpha,8S*))-Hexahydro-1b,6-dihydroxy-6a-methyl-8-(1-methylethenyl)spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2alpha H)-one, Spiro(2,5-methano-7H-oxireno(3,4)cyclopent(1,2-d)oxepin-7,2'-oxiran)-3(2ah)-one, 1a-beta,1b,5a,6,6a,7a-beta-hexahydro-1b-alpha,6-beta-dihydroxy-8a-isopropenyl-6a-alpha-methyl-, NS00075416, C09570, Q7856945, (1aS,1bR,2S,2'R,5R,6S,6aR,7aR,8R)-1b,6-Dihydroxy-6a-methyl-8-(prop-1-en-2-yl)hexahydrospiro[2,5-methanooxireno[3,4]cyclopenta[1,2-d]oxepine-7,2'-oxiran]-3(2H)-one, (1S,2R,3S,5R,6R,7R,8S,9R,12R)-2,8-dihydroxy-12-isopropenyl-7-methyl-spiro[4,10-dioxatetracyclo[7.2.1.02,7.03,5]dodecane-6,2'-oxirane]-11-one, SPIRO(2,5-METHANO-7H-OXIRENO(3,4)CYCLOPENT(1,2-D)OXEPIN-7,2'-OXIRAN)-3(2H)-ONE, HEXAHYDRO-1B,6-DIHYDROXY-6A-METHYL-8-(1-METHYLETHENYL)-, (1AS,1BR,2S,2'R,5R,6S,6AR,7AR,8R)-
Theoretical properties:
molecular_formula: C15H18O6
molecular_weight: 294.30 g/mol
exact_mass: 294.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 21
topological_polar_surface_area: 91.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tutin is a gamma-lactone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tutin may refer to: