JAZL/ChemGist-CHON huggingface dataset:
Compound: CYCLOHEXANEMETHANOL
SMILES: OCC1CCCCC1
InChIKey: VSSAZBXXNIABDN-UHFFFAOYSA-N
Synonyms: CYCLOHEXANEMETHANOL, Cyclohexylmethanol, 100-49-2, Cyclohexylcarbinol, Cyclohexanecarbinol, Hexahydrobenzyl alcohol, Cyclohexylmethyl alcohol, Hydroxymethylcyclohexane, 4VDR6634UG, NSC-5288, DTXSID3059212, RefChem:129720, DTXCID4032453, 202-857-8, Methanol, cyclohexyl-, Benzyl alcohol, hexahydro-, USAF DO-49, MFCD00001510, (Hydroxymethyl)cyclohexane, Cyclohexyl methanol, NSC 5288, cyclohexylmethan-1-ol, CyclohexYl-Methanol, EINECS 202-857-8, BRN 0773712, UNII-4VDR6634UG, AI3-01172, Cyclohexylmethanol; Benzyl Alcohol Imp. B (EP); Benzyl Alcohol Impurity B, cyclohexane-methanol, hydroxymethyl-cyclohexane, 4-cyclohexylmethylalcohol, 1-hydroxymethylcyclohexane, (hydroxymethyl)-cyclohexane, WLN: L6TJ A1Q, SCHEMBL20902, SCHEMBL20903, 4-06-00-00106 (Beilstein Handbook Reference), Benzyl Alcohol EP Impurity B, SCHEMBL107986, SCHEMBL129885, SCHEMBL372657, SCHEMBL392200, SCHEMBL586020, CYCLOHEXYLCARBINOL [MI], SCHEMBL1435797, SCHEMBL1556109, SCHEMBL3163054, SCHEMBL3170112, SCHEMBL4958215, SCHEMBL15574145, SCHEMBL28840958, VSSAZBXXNIABDN-UHFFFAOYSA-, NSC5288, CYCLOHEXYLMETHANOL [USP-RS], SBB061328, AKOS000249005, CS-W011242, EBC-618152, SB66817, SY002783, TS-01583, DB-016119, NS00022986, ST51047352, Cyclohexanemethanol, ReagentPlus(R), >=99%, EN300-21580, BENZYL ALCOHOL IMPURITY B [EP IMPURITY], F024256, Cyclohexanemethanol, Vetec(TM) reagent grade, 98%, Q18213346, Z104503428, InChI=1/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2, (Hydroxymethyl)cyclohexane;Cyclohexyl methanol;Hexahydrobenzyl alcohol, Cyclohexylmethanol, United States Pharmacopeia (USP) Reference Standard, QTE
Theoretical properties:
molecular_formula: C7H14O
molecular_weight: 114.19 g/mol
exact_mass: 114.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 4-Methylcyclohexanemethanol (MCHM, systematic name 4-methylcyclohexylmethanol) is an organic compound with the formula CH3C6H10CH2OH.  Classified as a saturated higher alicyclic primary alcohol.  Both cis and trans isomers exist, depending on the relative positions of the methyl (CH3) and hydroxymethyl (CH2OH) groups on the cyclohexane ring.  Commercial samples of MCHM consists of a mixture of these isomers as well as other components that vary with the supplier.

It is a colourless oil with a faint mint-like alcohol odor. The trans isomer has a particularly low odor threshold (~7 ppb in water) and a more licorice-like quality which is not associated with the less detectable cis isomer. Like other 8-carbon alcohols, such as 1-octanol, this compound is only slightly soluble in water but highly soluble in many organic solvents.  The solubility of 1-octanol in water is 2.3 grams per liter.
Compound: ISOPROPYLPHENIDATE
SMILES: O=C(OC(C)C)C(c1ccccc1)C2NCCCC2
InChIKey: AZVPADMEIMLODT-UHFFFAOYSA-N
Synonyms: ISOPROPYLPHENIDATE, DTXSID001032294, RefChem:232058, DTXCID701517300, Isopropylphenidate (hydrochloride), 93148-46-0, SCHEMBL12543306, NS00018221, Q21098898
Theoretical properties:
molecular_formula: C16H23NO2
molecular_weight: 261.36 g/mol
exact_mass: 261.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Isopropylphenidate (also known as IPH and IPPD) is a piperidine based stimulant drug, closely related to methylphenidate, but with the methyl ester replaced by an isopropyl ester. It has similar effects to methylphenidate but with a longer duration of action, and was banned in the UK as a Temporary Class Drug from April 2015 following its unapproved sale as a designer drug.
It has been researched as potential methylphenidate replacement for ADHD and narcolepsy, because of fewer side effects.
Compound: AT-076
SMILES: O=C(N[C@@H](C(C)C)CN1CCC(c2cc(O)ccc2)CC1)[C@@H]3NCc4cc(O)ccc4C3
InChIKey: LGYDWJJZDCXEOV-JWQCQUIFSA-N
Synonyms: AT-076, 1657028-64-2, NT43S9BKJ2, (3R)-7-hydroxy-N-[(2S)-1-[4-(3-hydroxyphenyl)piperidin-1-yl]-3-methylbutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, (3R)-1,2,3,4-Tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydroxyphenyl)-1-piperidinyl)methyl)-2-methylpropyl)-3-isoquinolinecarboxamide, 3-Isoquinolinecarboxamide, 1,2,3,4-tetrahydro-7-hydroxy-N-((1S)-1-((4-(3-hydroxyphenyl)-1-piperidinyl)methyl)-2-methylpropyl)-, (3R)-, (3R)-1,2,3,4-Tetrahydro-7-hydroxy-N-[(1S)-1-[[4-(3-hydroxyphenyl)-1-piperidinyl]methyl]-2-methylpropyl]-3-isoquinolinecarboxamide, (3R)-7-hydroxy-N-((2S)-1-(4-(3-hydroxyphenyl)piperidin-1-yl)-3-methylbutan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide, RefChem:115392, UNII-NT43S9BKJ2, GTPL8870, orb1701159, CHEMBL3613442, SCHEMBL21243333, SCHEMBL29673188, GLXC-05896, AKOS040747858, RTI-5989-396, CS-0026441, Q19903375
Theoretical properties:
molecular_formula: C26H35N3O3
molecular_weight: 437.6 g/mol
exact_mass: 437.26784199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 84.8 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: The Type 076 landing helicopter dock (NATO reporting name: Yulan-class landing helicopter assault), also known as the Type 076 amphibious assault ship (Chinese: 076型两栖攻击舰) in its native China, is an upcoming class of amphibious assault ship serving the People's Liberation Army Navy (PLAN). Compared to the preceding Type 075, the Type 076 is significantly larger in both displacement and flight deck dimensions.
It features a twin-island design superstructure, a stern well dock, a CATOBAR system of electromagnetic catapult, and arresting gears for operating light fixed-wing aircraft — likely unmanned combat aerial vehicles (UCAV) such as the GJ-21, making it both a landing helicopter dock (LHD) and a drone carrier.
Compound: BU09059
SMILES: O=C(NC(C(=O)OCC)CN1C[C@@H]([C@@](c2cc(O)ccc2)(C)CC1)C)[C@@H]3NCc4cc(O)ccc4C3
InChIKey: RKGRJMYCISUSNK-XTNINKNLSA-N
Synonyms: BU09059, 1541206-05-6, DTXSID801032298, RefChem:917683, DTXCID001517309, orb1700945, AKOS040748067, HY-119733, CS-0077888, ethyl 3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-2-[[(3R)-7-hydroxy-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
Theoretical properties:
molecular_formula: C28H37N3O5
molecular_weight: 495.6 g/mol
exact_mass: 495.27332129 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 36
topological_polar_surface_area: 111 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: BU09059 is a potent, selective, short-acting (non-"inactivating") antagonist of the κ-opioid receptor (KOR). It was derived from the irreversible (long-acting) KOR antagonist JDTic in search of an antagonist with a reversible profile of inactivation of the KOR that could be used with less concern to treat psychiatric disorders. In addition to its reversibility, BU09059 is much more selective for the KOR than JDTic, showing 15-fold and 616-fold preference for the KOR over the μ- and δ-opioid receptors (Ki = 1.72 nM, 26.5 nM, and 1060 nM, respectively).
Compound: 117271-76-8
SMILES: [n+]12ccc(-c3cc[n+](Cc4ccc(C[n+]5ccc(-c6cc[n+](Cc7ccc(C1)cc7)cc6)cc5)cc4)cc3)cc2
InChIKey: URORLZXVTFVIPS-UHFFFAOYSA-N
Synonyms: 117271-76-8, RefChem:1072091, 5,12,19,26-Tetraazoniaheptacyclo(24.2.2.22,5.27,10.212,15.216,19.221,24)tetraconta-2,4,7,9,12,14,16,18,21,23,26,28,29,31,33,35,37,39-octadecaene, Cyclobis(paraquat-p-phenylene), SCHEMBL9999524, CHEMBL5499095, DTXSID101032304, Q18411248
Theoretical properties:
molecular_formula: C36H32N4+4
molecular_weight: 520.7 g/mol
exact_mass: 520.26269704 g/mol
formal_charge: 4
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 40
topological_polar_surface_area: 15.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cyclobis(paraquat-p-phenylene) (formally a derivative of paraquat) is a molecule that belongs to the class of cyclophanes, and consists of aromatic units connected by methylene bridges. It is able to incorporate small guest molecules, and has as such plays an important role in host–guest chemistry and supramolecular chemistry.
The cyclophane is also referred to as Stoddart's blue box because its inventor, J. Fraser Stoddart, illustrates the electron-poor areas of molecules in a blue shade.
Compound: 2,4,4-Trimethylhexane-1,6-diamine
SMILES: NCC(CC(CCN)(C)C)C
InChIKey: DPQHRXRAZHNGRU-UHFFFAOYSA-N
Synonyms: 2,4,4-Trimethylhexane-1,6-diamine, 2,4,4-Trimethyl-1,6-hexanediamine, 1,6-Hexanediamine, 2,4,4-trimethyl-, 2,4,4-trimethylhexamethylenediamine, EINECS 221-793-1, 595BQ3Q70K, UNII-595BQ3Q70K, DTXSID30274136, 3,3,5-TRIMETHYLHEXAMETHYLENEDIAMINE, 2,4,4-TRIMETHYLHEXAMETHYLENE-1,6-DIAMINE, RefChem:81979, DTXCID0024894, 2,4,4Trimethylhexane1,6diamine, 1,6Hexanediamine, 2,4,4trimethyl, 3236-54-2, 1,6-Hexanediamine,2,4,4-trimethyl-, DSSTox_CID_24894, DSSTox_RID_80565, DSSTox_GSID_44894, SCHEMBL24396, CHEMBL3182194, SCHEMBL11772517, DPQHRXRAZHNGRU-UHFFFAOYSA-N, 1,6-diamino-2,4,4-trimethylhexan, Tox21_301729, NCGC00256149-01, CAS-25620-58-0, NS00019716, Q27261663
Theoretical properties:
molecular_formula: C9H22N2
molecular_weight: 158.28 g/mol
exact_mass: 158.178298710 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 11
topological_polar_surface_area: 52 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: Trimethylhexamethylenediamine is the name used to refer to a mixture of two isomers of trimethyl-1,6-hexanediamine.
The mixture is used as a monomer in nylon TMDT. It is available commercially under the trade name Vestamin TMD from the company Evonik Industries.
Trimethylhexamethylenediamine is synthesized from isophorone. Isophorone is reduced by hydrogenation to the trimethylcyclohexanol, which is then oxidized with nitric acid (in the same fashion as adipic acid is synthesized from cyclohexane). The diacid, again a mixture of two "trimethyladipic acids", is converted to the diamine via the dinitrile.
Compound: Anabaseine
SMILES: n1cc(C2=NCCCC2)ccc1
InChIKey: AUBPMADJYNSPOA-UHFFFAOYSA-N
Synonyms: Anabaseine, 3471-05-4, 3,4,5,6-Tetrahydro-2,3'-bipyridine, 3-(2,3,4,5-tetrahydropyridin-6-yl)pyridine, 2,3'-BIPYRIDINE, 3,4,5,6-TETRAHYDRO-, DYE103K23I, DTXSID50188266, RefChem:112471, DTXCID80110757, 3-(3,4,5,6-tetrahydropyridin-2-yl)pyridine, BRN 0125981, UNII-DYE103K23I, SCHEMBL261062, orb1984497, CHEMBL1230982, SCHEMBL30394330, CHEBI:80787, US8609708, 74 Anabaseine, BDBM109773, AKOS000277414, EBC-615206, FA17896, HY-115766, CS-0255607, NS00010542, C16906, EN300-269722, 5-23-06-00507 (Beilstein Handbook Reference), Q19903288, AN4
Theoretical properties:
molecular_formula: C10H12N2
molecular_weight: 160.22 g/mol
exact_mass: 160.100048391 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 25.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Anabaseine is a member of bipyridines.
chembl: ANABASEINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Anabaseine (3,4,5,6-tetrahydro-2,3′-bipyridine) is an alkaloid toxin produced by Nemertines worms and Aphaenogaster ants. It is structurally similar to nicotine and anabasine. Similarly, it has been shown to act as an agonist on most nicotinic acetylcholine receptors in the central nervous system and peripheral nervous system.
Compound: 3,7-Dimethyl-1-propargylxanthine
SMILES: O=c1n(c(=O)c2n(C)cnc2n1C)CC#C
InChIKey: IORPOFJLSIHJOG-UHFFFAOYSA-N
Synonyms: 3,7-Dimethyl-1-propargylxanthine, 14114-46-6, DMPX, 5YFR5SPS6T, NSC-242985, DTXSID30161577, 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propynyl)-, RefChem:91880, DTXCID0084068, 634-261-2, 3,7-Dimethyl-1-(prop-2-yn-1-yl)-1H-purine-2,6(3H,7H)-dione, NSC 242985, 3,7-dimethyl-1-prop-2-ynylpurine-2,6-dione, 3,7-Dimethyl-I-propargylxanthine, MFCD00078576, 3,7-dimethyl-1-(prop-2-yn-1-yl)-3,7-dihydro-1H-purine-2,6-dione, CHEMBL282038, 1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-1-(2-propyn-1-yl)-, DMPX, 3,7-Dimethyl-1-(2-propynyl)xanthine, UNII-5YFR5SPS6T, starbld0000258, Lopac-D-134, Lopac0_000428, SCHEMBL44805, MLS000862190, orb2945493, HMS2231E22, HMS3261E18, HMS3370E07, Tox21_500428, 1H-Purine-2,6-dione,3,7-dihydro-3,7-dimethyl-1-(2-propyn-1-yl)-, BDBM50008386, NSC242985, AKOS016001452, CCG-204520, CS-W004425, FD22274, HY-W004425, LP00428, SDCCGSBI-0050413.P002, THEOBROMINE, 1-(2-PROPYNYL)-, NCGC00015312-01, NCGC00015312-02, NCGC00015312-03, NCGC00015312-04, NCGC00015312-05, NCGC00015312-08, NCGC00093849-01, NCGC00093849-02, NCGC00093849-03, NCGC00261113-01, DS-16284, PD015381, SMR000326953, D-134, EU-0100428, O10928, 3,7-dimethyl-1-prop-2-ynyl-purine-2,6-dione, SR-01000075249, SR-01000075249-1, Q19903969, 3,7-Dimethyl-1-prop-2-ynyl-3,7-dihydro-purine-2,6-dione, 3,7-Dimethyl-1-propargylxanthine, >=98% (HPLC), powder, 3,7-dimethyl-1-(prop-2-ynyl)-1H-purine-2,6(3H,7H)-dione
Theoretical properties:
molecular_formula: C10H10N4O2
molecular_weight: 218.21 g/mol
exact_mass: 218.08037557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 58.4 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: DMPX (3,7-dimethyl-1-propargylxanthine) is a caffeine analog which displays affinity for A2 adenosine receptors, in contrast to the A1 subtype receptors. DMPX had 28 times and 15 times higher potency than caffeine in blocking, respectively, the peripheral and central effects of the adenosine agonist NECA. The locomotor stimulation caused by DMPX (ED50 10 μmol/kg) was similarly higher than caffeine.
SMILES: O=C1[C@@H]2[C@@H]([C@]3(CC[C@@H](C([C@@H]3C1)(C)C)O)C)CC\C(\[C@@H]2C)=C/C(=O)OCCN(C)C
InChIKey: GMHWATCMBXIANN-IOJUAHGHSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tricyclic diterpenoid isolated from several plant species of the genus <em>Erythrophleum</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1C(=C(/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)\C)/C)C(C)(C)CC1)C
InChIKey: QXNWZXMBUKUYMD-PYUTVNBFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A  carotenone that is β-carotene in which the 4 position has undergone formal oxidation to afford the corresponding ketone. Isolated as orange-red crystals, it is widely distributed in marine invertebrates.
Compound: Dimethyladipate
SMILES: O=C(OC)CCCCC(=O)OC
InChIKey: UDSFAEKRVUSQDD-UHFFFAOYSA-N
Synonyms: Dimethyladipate, RefChem:134217, Dimethyl adipate, 627-93-0, Dimethyl hexanedioate, Adipic acid dimethyl ester, HEXANEDIOIC ACID, DIMETHYL ESTER, Adipic acid, dimethyl ester, 1,6-Dimethylhexanedioate, MFCD00008469, 1,6-dimethyl hexanedioate, DBE 6, hexanedioic acid dimethyl ester, Adipic acid-dimethyl ester, DTXSID8025096, adipinic acid dimethyl ester, BY71RX0R62, NSC-11213, Hexanedioic acid, 1,6-dimethyl ester, dimethyl hexane-1,6-dioate, DiMethyl Hexanedioate--d4, DTXCID605096, Methyl adipate (VAN), CAS-627-93-0, HSDB 5021, EINECS 211-020-6, NSC 11213, BRN 1707443, UNII-BY71RX0R62, AI3-00668, Dimethyl adipate, 98%, Dimethyl adipate; >99%, Dimethyl 1,6-hexanedioate, EC 211-020-6, Dimethyl adipate, >=99%, SCHEMBL14975, 4-02-00-01959 (Beilstein Handbook Reference), MLS001065612, BIDD:ER0590, hexanedioic acid-dimethyl ester, orb2664501, orb3025649, SCHEMBL6897855, CHEMBL1566491, FEMA NO. 4472, CHEBI:34715, Dimethyl ester of hexanedioic acid, HMS3039K04, MSK14959, NSC11213, Tox21_201912, Tox21_300363, BBL011467, SBB041006, STL146579, AKOS000120030, MSK14959-100B, HY-W015301, MSK14959-1000B, NCGC00091471-01, NCGC00091471-02, NCGC00091471-03, NCGC00091471-04, NCGC00164433-01, NCGC00254458-01, NCGC00259461-01, SMR000568478, A0166, NS00004584, ST50214655, EN300-19861, HEXANEDIOIC ACID, DIMETHYL ESTER [HSDB], Dimethyl adipate Solution in Acetone, 100ug/mL, Dimethyl adipate Solution in Acetone, 1000ug/mL, F133200, Q21994864, F0001-1687, Z104475818, HEXANEDIOIC ACID,DIMETHYL ESTER   ADIPIC ACID,DIMETHYL ESTER, InChI=1/C8H14O4/c1-11-7(9)5-3-4-6-8(10)12-2/h3-6H2,1-2H
Theoretical properties:
molecular_formula: C8H14O4
molecular_weight: 174.19 g/mol
exact_mass: 174.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 12
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 228.2 to 230 °F at 14 mmHg (USCG, 1999)
melting_point: 46.4 °F (USCG, 1999)
density: 1.063 (USCG, 1999) - Denser than water; will sink
solubility: Sol in alc, ether, acetic acid
flash_point: 225 °F (USCG, 1999)
Descriptions:
pubchem: Dimethyl adipate is a fatty acid methyl ester.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: bisacurone
SMILES: O=C(C=C(C)C)C[C@@H]([C@@H]1C=C[C@@](O)(C)[C@H](C1)O)C
InChIKey: QJOWFYQIUZMPRY-NEBZKDRISA-N
Synonyms: bisacurone, 120681-81-4, (6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one, SA836UFA35, DTXSID501336136, (6S)-6-((1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl)-2-methylhept-2-en-4-one, RefChem:120341, DTXCID001766261, UNII-SA836UFA35, orb1683064, SCHEMBL29389613, HY-N8427, VEA68181, AKOS040761417, FS-8794, DA-61712, CS-0144146, F94016, (6S)-6-[(1R,4S,5S)-4,5-Dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-2-hepten-4-one, 2-Hepten-4-one, 6-[(1R,4S,5S)-4,5-dihydroxy-4-methyl-2-cyclohexen-1-yl]-2-methyl-, (6S)-
Theoretical properties:
molecular_formula: C15H24O3
molecular_weight: 252.35 g/mol
exact_mass: 252.17254462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Bisacurone is a chemical compound with the molecular formula C15H24O3 which has been isolated from turmeric (Curcuma longa). In vitro, it has several effects including anti-inflammatory, anti-oxidant, and anti-metastatic properties.
Compound: Brunfelsamidine
SMILES: N=C(N)c1c[nH]cc1
InChIKey: XVEVWOAHSYZRQE-UHFFFAOYSA-N
Synonyms: Brunfelsamidine, 1H-Pyrrole-3-carboximidamide, 97744-98-4, FT2DW4V2WG, pyrrol-3-ylidenemethanediamine, DTXSID70913673, RefChem:1058554, DTXCID401342675, C10133, AC1NQYW1, 1H-Pyrrole-3-carboximindamide, HOPAMIDINE, pyrrole-3-carbamidine, UNII-FT2DW4V2WG, SureCN4974141, CHEBI:3195, SCHEMBL4916170, SCHEMBL4974141, AKOS006347228, 1-(3H-Pyrrol-3-ylidene)methanediamine, Brunfelsamidine (Pyrrole-3-carboxamidine), NS00094168, EN300-1840657
Theoretical properties:
molecular_formula: C5H7N3
molecular_weight: 109.13 g/mol
exact_mass: 109.063997236 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 65.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Brunfelsamidine is a member of pyrroles.
wikipedia: Brunfelsamidine is a poisonous pyrrolidine occurring in several species belonging to the Solanaceous (nightshade family) genus Brunfelsia, which has convulsant and neurotoxic effects. It is a fairly common cause of poisoning among domestic animals such as cows and dogs that eat the plant. Symptoms are similar to poisoning from strychnine and can last from a few hours up to several days. It is also a weak tryptase (type of serine protease) inhibitor and found in Leptonychia pubescens
Compound: Furanylfentanyl
SMILES: O=C(N(c1ccccc1)C2CCN(CCc3ccccc3)CC2)c4occc4
InChIKey: FZJVHWISUGFFQV-UHFFFAOYSA-N
Synonyms: Furanylfentanyl, Furanyl fentanyl, 101345-66-8, 3F7C9J1LS7, 2-FURANYLFENTANYL, 2-FURANYL FENTANYL, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamide, DTXSID601032311, N-(1-Phenethylpiperidin-4-yl)-N-phenylfuran-2-carboxamide, N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylfuran-2-carboxamide, N-(1-PHENETHYL-4-PIPERIDYL)-N-PHENYL-FURAN-2-CARBOXAMIDE, 2-Furancarboxamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-, 2-FURANCARBOXAMIDE, N-PHENYL-N-(1-(2-PHENYLETHYL)-4-PIPERIDINYL)-, N-phenyl-N-(1-(2-phenylethyl)piperidin-4-yl)furan-2-carboxamide, RefChem:607779, DTXCID801517315, Furanyl fentanyl (N-(1-phenethylpiperidin-4-yl)-N-phenylfuran-2-carboxamide), 962-494-2, Fu-F, CHEMBL5571484, Fur-fentanyl, 2-Furancarboxamide, N-phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-; Furanyl fentanyl; N-(1-phenethylpiperidin-4-yl)-N-phenylfuran-2-carboxamide; Furanylfentanyl; N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]furan-2-carboxamides; Fu-F, UNII-3F7C9J1LS7, DEA No. 9834, CHEMBL6070149, SCHEMBL10847816, CHEBI:233684, Furanylfentanyl, 1mg/ml in Methanol, AKOS025395472, NS00017206, C22761, Q20047061, N-Phenyl-N-[1-(2-phenylethyl)-4-piperidinyl]-2-furancarboxamide, N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]-furan-2-carboxamide
Theoretical properties:
molecular_formula: C24H26N2O2
molecular_weight: 374.5 g/mol
exact_mass: 374.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 36.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Furanylfentanyl is a monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with furan-2-carboxylic acid. It is a synthetic analogue of fentanyl. It has a role as an opioid analgesic and a mu-opioid receptor agonist. It is an anilide, a member of furans, a member of piperidines, a monocarboxylic acid amide and a tertiary amino compound.
chebi: A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of <em>N</em>-phenyl-1-(2-phenylethyl)piperidin-4-amine with furan-2-carboxylic acid. It is a synthetic analogue of fentanyl.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Furanylfentanyl (Fu-F) is an opioid analgesic that is an analog of fentanyl and has been sold as a designer drug. It has an ED50 value of 0.02 mg/kg in mice. Research done in the 1980's showed that in humans furanylfentanyl is 50-100 times more potent than morphine, making it roughly half as potent as fentanyl, toxicology reports seem to confirm this finding after furanylfentanyl began appearing on the illicit drug market in 2015.
SMILES: O=C/C=C/c1cc(O)c(O)cc1
InChIKey: AXMVYSVVTMKQSL-OWOJBTEDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cinnamaldehyde that is (<i>E</i>)-cinnamaldehyde substituted at positions 3 and 4 on the phenyl ring by hydroxy groups.
chembl: CAFFEOYL ALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.