JAZL/ChemGist-CHON huggingface dataset:
Compound: 265-49-6
SMILES: c12c(C=CC=CC=C1)cccc2
InChIKey: LSNYJLGMVHJXPD-UHFFFAOYSA-N
Synonyms: 265-49-6, benzo[8]annulene, SCHEMBL1478315, DTXSID60700312
Theoretical properties:
molecular_formula: C12H10
molecular_weight: 154.21 g/mol
exact_mass: 154.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: High Efficiency Video Coding (HEVC), also known as H.265 and MPEG-H Part 2, is a patent-encumbered video compression standard designed as part of the MPEG-H project as a successor to the widely used Advanced Video Coding (AVC, H.264, or MPEG-4 Part 10). The standard was published in 2013. In comparison to AVC, HEVC offers from 25% to 50% better data compression at the same level of video quality, or substantially improved video quality at the same bit rate. It supports resolutions up to 8192×4320, including 8K UHD, and unlike the primarily eight-bit AVC, HEVC's higher-fidelity Main 10 profile has been incorporated into nearly all supporting hardware. The High Efficiency Image Format (HEIF) is a container format whose default codec is HEVC.
While AVC uses the integer discrete cosine transform (DCT) with 4×4 and 8×8 block sizes, HEVC uses both integer DCT and discrete sine transform (DST) with varied block sizes between 4×4 and 32×32.
SMILES: O=C(O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: MEASLHGILYBXFO-XTDASVJISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An oxoicosatetraenoic acid having a 5-oxo group; and (6<i>E</i>)-, (8<i>Z</i>), (11<i>Z</i>)- and (14<i>Z</i>)-double bonds.
chembl: 5-OXO-ETE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: diapocynin
SMILES: O=C(c1cc(OC)c(O)c(c1)-c2c(O)c(OC)cc(c2)C(=O)C)C
InChIKey: HLNDPICGHQGWSU-UHFFFAOYSA-N
Synonyms: diapocynin, 29799-22-2, A65KM2ZD49, DTXSID701032857, RefChem:586299, DTXCID801517884, Dehydrodiacetovanillone, UNII-A65KM2ZD49, 3',3'''-Biacetophenone, 4',4'''-dihydroxy-5',5'''-dimethoxy-, 1-[3-(5-acetyl-2-hydroxy-3-methoxyphenyl)-4-hydroxy-5-methoxyphenyl]ethanone, 1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy(1,1'-biphenyl)-3,3'-diyl)bis(ethanone), Ethanone, 1,1'-(6,6'-dihydroxy-5,5'-dimethoxy(1,1'-biphenyl)-3,3'-diyl)bis-, 1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis[ethanone], Ethanone, 1,1'-(6,6'-dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis-, CHEMBL38775, orb1944518, SCHEMBL4548341, SCHEMBL29530815, GLXC-02522, MFCD27978380, AKOS037643446, 1-[3-(5-acetyl-2-hydroxy-3-methoxy-phenyl)-4-hydroxy-5-methoxy-phenyl]ethanone, AS-16460, HY-121097, CS-0079445, 1-(5'-Acetyl-6,2'-dihydroxy-5,3'-dimethoxy-biphenyl-3-yl)-ethanone, 1,1'-(6,6'-Dihydroxy-5,5'-dimethoxy-[1,1'-biphenyl]-3,3'-diyl)bis(ethan-1-one), 1,1'-(6,6'-dihydroxy-5,5'-dimethoxy[1,1'-biphenyl]-3,3'-diyl)bis-ethanone
Theoretical properties:
molecular_formula: C18H18O6
molecular_weight: 330.3 g/mol
exact_mass: 330.11033829 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 93.1 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: Sodium persulfate is the inorganic compound with the formula Na2S2O8. It is the sodium salt of peroxydisulfuric acid, H2S2O8, an oxidizing agent. It is a white solid that dissolves in water. It is almost non-hygroscopic and has good shelf-life.
Compound: Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene
SMILES: c12ccccc(C1)cccc2
InChIKey: OORRQYZWSVJKSO-UHFFFAOYSA-N
Synonyms: Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene, 1,6-Methano[10]annulene, 1,6-METHANO(10)ANNULENE, Bicyclo(4.4.1)undeca-1,3,5,7,9-pentaene, DTXSID40179188, RefChem:73637, DTXCID70101679, InChI=1/C11H10/c1-2-6-11-8-4-3-7-10(5-1)9-11/h1-8H,9H, OORRQYZWSVJKSO-UHFFFAOYSA-N, 2443-46-1, HMG3LPN8YP, UNII-HMG3LPN8YP, Bicyclo[4.4.1]undecapentaene, SCHEMBL15795710, AKOS004907007, AKOS004907694, DB-253987, 1,6-Methano-1,3,5,7,9-cyclodecapentaene, bicyclo[4.4.1]undeca-1,3,5,7,9-pentaen, Bicyclo[4.4.1]undeca-1(10),2,4,6,8-pentaene, Q21099670
Theoretical properties:
molecular_formula: C11H10
molecular_weight: 142.20 g/mol
exact_mass: 142.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 11
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 1,6-Methano[10]annulene (also known as 1,6-methanonaphthalene or homonaphthalene) is an aromatic hydrocarbon with chemical formula C11H10.  It was the first stable aromatic compound based on the cyclodecapentaene system to be discovered.
Compound: Pentaheptafulvalene
SMILES: C1(=C2C=CC=C2)C=CC=CC=C1
InChIKey: JYRVSRMFQWYDGM-UHFFFAOYSA-N
Synonyms: Pentaheptafulvalene, DTXSID701032988, 1961-84-8, RefChem:1094469, DTXCID101518017, Sesquifulvalene, 7-cyclopenta-2,4-dien-1-ylidenecyclohepta-1,3,5-triene, SCHEMBL7944187, 1,3,5-cycloheptatriene, 7-(2,4-cyclopentadien-1-ylidene)-, Q21099671, InChI=1/C12H10/c1-2-4-8-11(7-3-1)12-9-5-6-10-12/h1-10
Theoretical properties:
molecular_formula: C12H10
molecular_weight: 154.21 g/mol
exact_mass: 154.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 12
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Sesquifulvalene or pentaheptafulvalene is a hydrocarbon in the fulvalene class with chemical formula C12H10. It is composed of linked cyclopentadiene and cycloheptatriene rings.
Compound: Calicene
SMILES: C1(=C2C=C2)C=CC=C1
InChIKey: ZXWMPJFQZJXFQN-UHFFFAOYSA-N
Synonyms: Calicene, 6249-23-6, 5-(2-Cyclopropen-1-ylidene)-1,3-cyclopentadiene, 23W88U3WAK, RefChem:1072383, Triapentafulvene, Pentatriafulvalene, 5-(Cycloprop-2-en-1-ylidene)cyclopenta-1,3-diene, SCHEMBL7941211, DTXSID60486629, 5-(2-Cyclopropen-1-ylidene)cyclopentadiene, Cyclopentadiene, 5-(2-cyclopropen-1-ylidene)-, 1,3-Cyclopentadiene, 5-(2-cyclopropen-1-ylidene)-, Q21099672
Theoretical properties:
molecular_formula: C8H6
molecular_weight: 102.13 g/mol
exact_mass: 102.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Calicene or triapentafulvalene is a hydrocarbon of the fulvalene class with chemical formula C8H6, composed of a cyclopentadiene ring and a cyclopropene ring linked by a double bond. Its name is derived from the Latin calix meaning "goblet", from its shape.
Compound: 2-Cyclopropen-1-one
SMILES: O=c1cc1
InChIKey: GGRQLKPIJPFWEZ-UHFFFAOYSA-N
Synonyms: 2-Cyclopropen-1-one, cyclopropenone, 2961-80-0, 5MPZ6QZ6ZF, DTXSID50183796, RefChem:129947, CHEBI:53075, DTXCID90106287, cycloprop-2-en-1-one, UNII-5MPZ6QZ6ZF, SCHEMBL722089, SCHEMBL3477835, GGRQLKPIJPFWEZ-UHFFFAOYSA-N, InChI=1/C3H2O/c4-3-1-2-3/h1-2, Q21099673
Theoretical properties:
molecular_formula: C3H2O
molecular_weight: 54.05 g/mol
exact_mass: 54.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The molecular formula C9H6O may refer to:

Indenone
Isoindenone
Ethynylbenzaldehyde
2,3-Di(1-propynyl)-2-cyclopropen-1-one
Phenylpropynal
Compound: CYCLOBUTANONE
SMILES: O=C1CCC1
InChIKey: SHQSVMDWKBRBGB-UHFFFAOYSA-N
Synonyms: CYCLOBUTANONE, 1191-95-3, MFCD00001332, NSC 87632, 6PF2SH405U, NSC-87632, cyclobutanon, cylcobutanone, cylobutanone, UNII-6PF2SH405U, 3-cyclobutanone, EINECS 214-745-6, Cyclobutanone, 99%, AI3-37787, SCHEMBL276387, SCHEMBL290757, SCHEMBL388722, SCHEMBL9323692, DTXSID9061592, NSC87632, STR06460, BBL102042, STL555841, AKOS005259133, CS-W001200, FC38244, PS-9376, SB40655, Cyclobutanone (stabilized with Na2CO3), Cyclobutanone - stabilise 0.01 % BHT, SY002827, Cyclobutanone (stabilized with 0.1% BHT), DB-007369, C1913, NS00023838, EN300-25701, F033237, InChI=1/C4H6O/c5-4-2-1-3-4/h1-3H, Q1147434, F0001-0313
Theoretical properties:
molecular_formula: C4H6O
molecular_weight: 70.09 g/mol
exact_mass: 70.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 43.0 [mmHg]
Descriptions:
wikipedia: Cyclobutanone is an organic compound with molecular formula (CH2)3CO. It is a four-membered cyclic ketone (cycloalkanone). It is a colorless volatile liquid at room temperature. Since cyclopropanone is highly sensitive, cyclobutanone is the smallest easily handled cyclic ketone.
Compound: cyclopentadienone
SMILES: O=C1C=CC=C1
InChIKey: FQQOMPOPYZIROF-UHFFFAOYSA-N
Synonyms: cyclopentadienone, 2,4-Cyclopentadiene-1-one, 13177-38-3, DTXSID80157203, RefChem:1082670, DTXCID9079694, 2,4-Cyclopentadien-1-one, cyclopenta-2,4-dien-1-one, SCHEMBL106540, SCHEMBL2187730, SCHEMBL29002808, AKOS024437967, InChI=1/C5H4O/c6-5-3-1-2-4-5/h1-4, Q21099674
Theoretical properties:
molecular_formula: C5H4O
molecular_weight: 80.08 g/mol
exact_mass: 80.026214747 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyclopentadienone is an organic compound with molecular formula C5H4O.  The parent cyclopentadienone is rarely encountered, because it rapidly dimerizes. Many substituted derivatives are known, notably tetraphenylcyclopentadienone.  Such compounds are used as ligands in organometallic chemistry.
Compound: Triafulvalene
SMILES: C1(=C2C=C2)C=C1
InChIKey: MRCIUZQRSIHAMG-UHFFFAOYSA-N
Synonyms: Triafulvalene, cyclopropenylidenecyclopropene, DTXSID201032864, 1608-08-8
Theoretical properties:
molecular_formula: C6H4
molecular_weight: 76.10 g/mol
exact_mass: 76.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Triafulvalene or cyclopropenylidenecyclopropene is a fulvalene hydrocarbon with chemical formula C6H4, composed of two linked cyclopropene rings. Triafulvalene has never been isolated, since it can decompose via an isodesmic reaction. However, its structure, stability, and spectral properties are well-studied theoretically; the molecule is believed planar.
Compound: 2-METHYLNAPHTHALENE
SMILES: c12c(ccc(c1)C)cccc2
InChIKey: QIMMUPPBPVKWKM-UHFFFAOYSA-N
Synonyms: 2-METHYLNAPHTHALENE, 91-57-6, beta-Methylnaphthalene, Naphthalene, 2-methyl-, DTXSID4020878, S8MCX3C16H, NSC-3575, DTXCID60878, CHEBI:50720, RefChem:476105, 202-078-3, .beta.-Methylnaphthalene, Naphthalene, beta-methyl-, 2-methyl-naphthalene, beta-methyl naphthalenes, C11H10, MFCD00004118, CHEMBL195895, 2-?Methylnaphthalene, NAPHTALENE,2-METHYL  MFC11 H10, 7419-61-6, HSDB 5274, 2-Methylnaphthalene, analytical standard, 2-Naphthylmethyl radical, NSC 3575, EINECS 202-078-3, UNII-S8MCX3C16H, AI3-17554, 2-methyInaphthalene, 2-methyl naphthalene, Methyl-2-naphthalene, naphthalene, 2-methyl, beta-methyl-naphthalene, bmse000537, EC 202-078-3, SCHEMBL36452, SCHEMBL36453, SCHEMBL65563, SCHEMBL68114, SCHEMBL458019, SCHEMBL645286, SCHEMBL645484, SCHEMBL645539, SCHEMBL645977, SCHEMBL996821, SCHEMBL996822, orb3022738, SCHEMBL1264387, SCHEMBL2250860, SCHEMBL2251040, SCHEMBL2252794, SCHEMBL2254594, SCHEMBL3855434, SCHEMBL5081264, SCHEMBL5603692, SCHEMBL5604079, SCHEMBL8962336, WLN: L66J C1, SCHEMBL13387302, SCHEMBL29372904, NSC3575, 2-Methylnaphthalene (beta), 97%, Tox21_200839, AC-615, BDBM50159241, EBC-14451, SBB060085, STL283950, AKOS000120035, FM37545, MSK000761-100H, CAS-91-57-6, NCGC00091415-01, NCGC00091415-02, NCGC00258393-01, BS-22305, DB-002463, M0372, NS00002503, ST51046326, EN300-20114, G77261, 2-Methylnaphthalene 10 microg/mL in Cyclohexane, 2-Methylnaphthalene 10 microg/mL in Acetonitrile, 2-methylnaphthalene Solution in Hexane, 100ug/mL, Q2813819, 2-Methylnaphthalene 1000 microg/mL in Dichloromethane, Z104476894, InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H
Theoretical properties:
molecular_formula: C11H10
molecular_weight: 142.20 g/mol
exact_mass: 142.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 11
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Monoclinic crystals from alcohol
color: Monoclinic crystals from alcohol
boiling_point: 466 to 468 °F at 760 mmHg (NTP, 1992)
melting_point: 94.3 °F (NTP, 1992)
density: 1.0058 at 68 °F (NTP, 1992) - Denser than water; will sink
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: 208 °F (NTP, 1992)
vapor_pressure: 0.05 [mmHg]
Descriptions:
pubchem: 2-methylnaphthalene is a methylnaphthalene carrying a methyl substituent at position 2.
chebi: A  methylnaphthalene carrying a methyl substituent at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Methylnaphthalene is a simple polycyclic aromatic hydrocarbon (PAH). It is generally isolated from coal tar, of which it is a minor component.
Compound: 61244-93-7
SMILES: O=C=C=C
InChIKey: TURAMGVWNUTQKH-UHFFFAOYSA-N
Synonyms: 61244-93-7, 1,2-Propadien-1-one, RefChem:1052389, propadienone, Propadienal, propynyloxy, methyleneketene, allon, CH2=C=C=O, Tricarbon monoxide, SCHEMBL268474, SCHEMBL2154663, DTXSID301032867, Q3321280, Q25099696
Theoretical properties:
molecular_formula: C3H2O
molecular_weight: 54.05 g/mol
exact_mass: 54.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Propadienone is an organic compound with the molecular formula H2C=C=C=O. It is the parent compound of the alkylidene ketenes, and the first member of the homologous series of cumulenones H2C=(C=)nC=O.
Compound: 2-Propynal
SMILES: O=CC#C
InChIKey: IJNJLGFTSIAHEA-UHFFFAOYSA-N
Synonyms: 2-Propynal, PROPYNAL, prop-2-ynal, 624-67-9, Propiolaldehyde, Propargylaldehyde, Propioaldehyde, Formylacetylene, SJ8A65XF7N, DTXSID3060790, CHEBI:27976, RefChem:869643, DTXCID1043338, 210-857-4, 2-Propyn-1-al, Propyn-3-al, Propiolaldehye, 2-Propyn-1-one, Acetylenecarboxaldehyde, MFCD00040470, 2-Propynal (>85%, stabilized with Hydroquinone), propiolic aldehyde, EINECS 210-857-4, UNII-SJ8A65XF7N, BRN 1098318, C3H2O, HC.equiv.CCHO, 2-propine-1-al, CHEMBL722, SCHEMBL9393, 4-01-00-03537 (Beilstein Handbook Reference), SCHEMBL271854, SCHEMBL1195988, SCHEMBL1195989, IJNJLGFTSIAHEA-UHFFFAOYSA-, AKOS006280816, Propynal, stabilised with Hydroquinone, FP13241, DB-008675, InChI=1/C3H2O/c1-2-3-4/h1,3H, NS00035036, EN300-76056, C05985, Q21099676
Theoretical properties:
molecular_formula: C3H2O
molecular_weight: 54.05 g/mol
exact_mass: 54.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Prop-2-ynal is a ynal and a terminal acetylenic compound. It has a role as a mouse metabolite.
chembl: PROPYNAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propiolaldehyde is an organic compound with molecular formula HC2CHO. It is the simplest chemical compound containing both alkyne and aldehyde functional groups.  It is a colorless liquid with explosive properties.
Compound: 15451-29-3
SMILES: O=C(c1ccccc1)C(CN(C)C)(C)C
InChIKey: WKJYCZMXCFRIEO-UHFFFAOYSA-N
Synonyms: 15451-29-3, 2-[(Dimethylamino)methyl]-2-methyl-1-phenyl-1-propanone, 2-((Dimethylamino)methyl)-2-methyl-1-phenyl-1-propanone, RefChem:1060574, 3-(dimethylamino)-2,2-dimethyl-1-phenylpropan-1-one, dimethylaminopivalophenone, Propiophenone, 2,2-dimethyl-3-(dimethylamino)-, 83LLR55ETP, BRN 2938451, 2,2-Dimethyl-3-(dimethylamino)-propiophenone, Propiophenone, 3-dimethylamino-2,2-dimethyl-, 3-(Dimethylamino)-2,2-dimethyl-1-phenyl-1-propanone, starbld0014501, UNII-83LLR55ETP, 3-14-00-00178 (Beilstein Handbook Reference), SCHEMBL20545574, DTXSID90165652, AKOS012497811, 2,2-Dimethyl-3-(dimethylamino)propiophenone, 1-Dimethylamino-2-dimethyl-3-phenylpropan-3-one, Q21098981, 1-Propanone, 2-[(dimethylamino)methyl]-2-methyl-1-phenyl-
Theoretical properties:
molecular_formula: C13H19NO
molecular_weight: 205.30 g/mol
exact_mass: 205.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dimethylaminopivalophenone is an opioid analgesic with a potency ½ that of morphine. It was initially discovered by Russian scientists in 1954 and subsequently rediscovered in the US in 1969. Its LD50 in mice is 83 mg/kg. It has never been marketed commercially.
Compound: 3-METHYLFURAN
SMILES: o1cc(C)cc1
InChIKey: KJRRQXYWFQKJIP-UHFFFAOYSA-N
Synonyms: 3-METHYLFURAN, 930-27-8, DTXSID10239228, 5R72A0440N, NSC-346905, CHEBI:172946, RefChem:94899, DTXCID30161719, 618-895-7, Furan, 3-methyl-, 3-methylfurane, 3-methylfuran (stabilized with hq), MFCD00060134, 3-Methylfuran 100 microg/mL in Methanol, 3-Methylfuran (stabilised with Hydroquinone), NSC 346905, BRN 0104217, 4-methylfuran, UNII-5R72A0440N, 3-methyl-furan, 3-Methylfuran, AldrichCPR, SCHEMBL5256, SCHEMBL33265, SCHEMBL37617, 5-17-01-00330 (Beilstein Handbook Reference), SCHEMBL209449, SCHEMBL451942, SCHEMBL737695, SCHEMBL6364075, BBL103814, GEO-01834, MSK001782, NSC346905, STL557624, AKOS005255084, GS-0656, DB-016017, M0939, NS00039517, EN300-88698, W18310, F005088, Q21099678, InChI=1/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H
Theoretical properties:
molecular_formula: C5H6O
molecular_weight: 82.10 g/mol
exact_mass: 82.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 13.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-methylfuran is a member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization. It has a role as a plant metabolite, a fungal metabolite, an Aspergillus metabolite, a Penicillium metabolite and an environmental contaminant. It is a volatile organic compound and a member of furans.
chebi: A member of the class of furans that is furan in which the hydrogen at position 3 is replaced by a methyl group. It is a chemical that is produced in foods during food processing and preservation techniques that involve heat treatment such as cooking and pasteurization.
wikipedia: 3-Methylfuran is an organic compound with the formula C5H6O. It is formed from the gas-phase reaction of hydroxyl radical with isoprene.
In mice, it is toxic by inhalation.
Compound: SCHEMBL1112174
SMILES: C=1C=CC=CCC=CC1
InChIKey: GORPVKZVZYAFSO-UHFFFAOYSA-N
Synonyms: SCHEMBL1112174, SCHEMBL1112214, SCHEMBL1113196, SCHEMBL1113236, SCHEMBL1540364, SCHEMBL1540579
Theoretical properties:
molecular_formula: C9H10
molecular_weight: 118.18 g/mol
exact_mass: 118.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: pregna-4,20-diene-3,6-dione
SMILES: O=C1C2=CC(=O)CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4C=C)C)C
InChIKey: CNHWGARUXXETPK-SMWYYAGTSA-N
Synonyms: pregna-4,20-diene-3,6-dione, RefChem:929954, Pregna-4,20-dien-3,6-dione, SCHEMBL2905967, CNHWGARUXXETPK-SMWYYAGTSA-N, DTXSID701032869, Q21098982, (8S,9S,10R,13R,14S,17R)-17-ethenyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
Theoretical properties:
molecular_formula: C21H28O2
molecular_weight: 312.4 g/mol
exact_mass: 312.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pregnadienedione (PDD), or pregna-4,20-dien-3,6-dione, is a steroid and pherine, or synthetic pheromone. PDD has been found to activate the vomeronasal organ in men. Moreover, inhalation by men has been found to affect autonomic and central function and to lower luteinizing hormone and testosterone levels, while inhalation by women has few or no effects.
SMILES: O=C(NCCc1c2c(ccc(c2)O)[nH]c1)/C=C/c3cc(OC)c(O)cc3
InChIKey: WGHKJYWENWLOMY-XVNBXDOJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of hydroxyindoles that is the <em>N</em>-feruloyl derivative of serotonin.
chembl: N-FERULOYL SEROTONIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Deschloroketamine
SMILES: O=C1C(NC)(c2ccccc2)CCCC1
InChIKey: ZAGBSZSITDFFAF-UHFFFAOYSA-N
Synonyms: Deschloroketamine, B0J1D1S3EI, 7063-30-1, DTXSID701342024, RefChem:1083175, DTXCID90863484, 2'-Oxo-pcm, S-deschloroketamine, 2-(methylamino)-2-phenylcyclohexan-1-one, 2-(Methylamino)-2-phenylcyclohexanone, UNII-B0J1D1S3EI, Cyclohexanone, 2-(methylamino)-2-phenyl-, DXE, S-DCK, SCHEMBL8154269, CHEMBL2068808, GTPL11720, NS00018082, EN300-157715, (2S)-2-(methylamino)-2-phenylcyclohexan-1-one, Q21098985
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 29.1 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: Deschloroketamine (DXE, DCK, 2'-Oxo-PCM) is a dissociative anesthetic that has been sold online as a designer drug. It has also been proposed for the treatment of bacterial, fungal, viral or protozoal infections and for immunomodulation at doses of 2 mg per day.
Compound: SPIROPENTANE
SMILES: C12(CC1)CC2
InChIKey: OGNAOIGAPPSUMG-UHFFFAOYSA-N
Synonyms: SPIROPENTANE, Spiro[2.2]pentane, DTXSID10166181, spiro(2.2)pentane, RefChem:184922, DTXCID0088672, OGNAOIGAPPSUMG-UHFFFAOYSA-N, 157-40-4, SCHEMBL24726, SCHEMBL166539, AKOS006230526, 1,1,2,2-Tetradeuteriospiro[2.2]pentane, Q1746181
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:
Descriptions:
wikipedia: Spiropentane is a hydrocarbon with formula C5H8. It is the simplest spiro-connected cycloalkane, a triangulane.
It took several years after the discovery in 1887 until the structure of the molecule was determined. According to the nomenclature rules for spiro compounds, the systematic name is spiro[2.2]pentane. However, there can be no constitutive isomeric spiropentanes, hence the name is unique without brackets and numbers.