JAZL/ChemGist-CHON huggingface dataset:
Compound: 153967-04-5
SMILES: O=C1OC2(c3c(Oc4c2ccc(c4)N)c5c(cc(O)cc5)cc3)c6c1cccc6
InChIKey: DYPYMMHZGRPOCK-UHFFFAOYSA-N
Synonyms: 153967-04-5, RefChem:1057207, 10-Amino-3-hydroxyspiro(7H-benzo(c)xanthene-7,1'(3'H)-isobenzofuran)-3'-one, Seminaphtharhodafluor, Seminaphthorhodafluor, Seminaphtharhodafluorescein, SNARF, Seminaphthorhodafluorescein, 8D95ED7EFQ, UNII-8D95ED7EFQ, 10-Amino-3-hydroxyspiro(7H-benzo(C)xanthene-7,1(3H)-isobenzofuran)-3-one, Spiro(7H-benzo(C)xanthene-7,1(3H)-isobenzofuran)-3-one, 10-amino-3-hydroxy-, SCHEMBL21708060, SCHEMBL29583321, DTXSID80745447, Q7449457, 10'-Amino-3'-hydroxy-3H-spiro[[2]benzofuran-1,7'-benzo[c]xanthen]-3-one, 10'-amino-3'-hydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one
Theoretical properties:
molecular_formula: C24H15NO4
molecular_weight: 381.4 g/mol
exact_mass: 381.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 29
topological_polar_surface_area: 81.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of dyes with Colour Index International generic names and numbers and CAS Registry numbers.

Note

Synonyms should be treated with caution because they are often used inconsistently, see discussion page and external link [1]
Compound: 287970-46-1
SMILES: O=[N+]([O-])c1c2nonc2c(NCC[N+](C)(C)C)cc1
InChIKey: CVUNMBFLPVSENX-UHFFFAOYSA-N
Synonyms: 287970-46-1, NBD-TMA ion, 9FG884CR6X, SCHEMBL3049358, DTXSID401027019, [2-(4-nitro-2,1,3-benzoxadiazol-7-yl)aminoethyl]trimethylammonium, N,N,N-Trimethyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethanaminium, trimethyl-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethyl]azanium, Ethanaminium, N,N,N-trimethyl-2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-, N,N,N-Trimethyl-2-((7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)ethan-1-aminium
Theoretical properties:
molecular_formula: C11H16N5O3+
molecular_weight: 266.28 g/mol
exact_mass: 266.12531439 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 96.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: NBD-TMA (2-(4-nitro-2,1,3-benzoxadiazol-7-yl)aminoethyl]trimethylammonium) is a small, positively charged (+1) fluorescent dye.  It was also known as EAM-1 (N,N,N,-trimethyl-2[(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethanaminium iodide) when it was briefly supplied by Macrocyclics Company as an iodide complex.
NBD-TMA has an excitation maximum at 458 nm and an emission maximum at 530 nm.  It also has a smaller local excitation maximum around 343 nm.  The molar extinction coefficient is about 13,000 cm−1M−1 and its overall effective fluorescence is about 1% that of fluorescein.  It is only mildly sensitive to halide ion collision quenching.
NBD-TMA was designed as a probe for monitoring renal transport of organic cations.  As a small, positively charged fluorophore, it has also seen use as a tracer for measuring gap junction coupling in cases of cation selective connexin channels.
Compound: MALEIMIDE
SMILES: O=C1NC(=O)C=C1
InChIKey: PEEHTFAAVSWFBL-UHFFFAOYSA-N
Synonyms: MALEIMIDE, 541-59-3, 1H-Pyrrole-2,5-dione, Pyrrole-2,5-dione, 2,5-Pyrroledione, Maleic imide, DTXSID3049417, 2519R1UGP8, NSC-13684, DTXCID2029377, CHEBI:16072, RefChem:800776, 208-787-4, Maleinimide, 3-Pyrroline-2,5-dione, 2,5-dihydro-1H-pyrrole-2,5-dione, MFCD00005494, maleic acid imide, SMR000857346, CCRIS 3408, EINECS 208-787-4, NSC 13684, BRN 0106910, 5-hydroxy-2H-pyrrol-2-one, UNII-2519R1UGP8, AI3-61139, 2,5-Dioxo-2,5-dihydropyrrole; 3-Pyrroline-2,5-dione; Maleic Imide; NSC 13684;, SZB, azoline-2,5-dione, Maleimide, 99%, 5-hydroxypyrrol-2-one, WLN: T5VMVJ, SCHEMBL10990, SCHEMBL13407, 5-21-10-00003 (Beilstein Handbook Reference), cid_10935, MLS001335859, MLS001335860, SCHEMBL441985, BDBM7802, CHEMBL387762, orb1302538, SCHEMBL1599522, SCHEMBL7021498, SCHEMBL7465571, SCHEMBL10573078, HMS2231J09, HMS5086C14, NSC13684, Tox21_202926, EBC-03935, GEO-01635, s3141, STL282272, AKOS000249504, AKOS025243942, CS-W007324, FM05563, HY-W007324, PS-9342, NCGC00246987-01, NCGC00260472-01, BP-21039, CAS-541-59-3, M0018, NS00020001, ST50404558, EN300-43696, C07272, F011793, Q6743002, F2107-0002, Z223655288, InChI=1/C4H3NO2/c6-3-1-2-4(7)5-3/h1-2H,(H,5,6,7, pyrrolidine-2,5-dione; pyrrole-2,5-dione; 2,5-pyrrolidinedione
Theoretical properties:
molecular_formula: C4H3NO2
molecular_weight: 97.07 g/mol
exact_mass: 97.016378338 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 46.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 9 [ug/mL] (The mean of the results at pH 7.4)
vapor_pressure: 0.00000277 [mmHg]
Descriptions:
pubchem: Maleimide is a cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1H-pyrrole-2,5-dione structure. It has a role as an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dicarboximide and a member of maleimides. It is functionally related to a maleic acid. It derives from a hydride of a 1H-pyrrole.
chebi: A cyclic dicarboximide in which the two carboacyl groups on nitrogen together with the nitogen itself form a 1<em>H</em>-pyrrole-2,5-dione structure.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Maleimide is a chemical compound with the formula H2C2(CO)2NH (see diagram). This unsaturated imide is an important building block in organic synthesis. The name is a contraction of maleic acid and imide, the -C(O)NHC(O)- functional group.  Maleimides are also a class of derivatives of the parent maleimide where the NH group is replaced with alkyl or aryl groups such as a methyl or phenyl, respectively. The substituent can also be a small molecule (such as biotin, a fluorescent dye, an oligosaccharide, or a nucleic acid), a reactive group, or a synthetic polymer such as polyethylene glycol. Human hemoglobin chemically modified with maleimide-polyethylene glycol is a blood substitute called MP4.
SMILES: O=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C)/C)/C
InChIKey: DFMMVLFMMAQXHZ-DOKBYWHISA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An apo carotenoid triterpenoid compound arising from oxidative degradation of the β,β-carotene skeleton at the 8'-position.
SMILES: O=C/C(=C/C=C/C(=C\C=C\C=C(\C=C\C=C(/C=CC1=C(CCCC1(C)C)C)\C)/C)/C)/C
InChIKey: DFMMVLFMMAQXHZ-IIZKBYNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 560-09-8
SMILES: O=C(O)[C@@]1(C([C@H](C(=O)O)CC1)(C)C)C
InChIKey: LSPHULWDVZXLIL-QUBYGPBYSA-N
Synonyms: 560-09-8, (-)-Camphoric acid, Camphoric acid, (-)-, (1S,3R)-(-)-Camphoric acid, (1S,3R)-camphoric acid, L-Camphoric Acid, (-)-cis-Camphoric acid, Camphoric acid, cis-(-)-, 1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, (1S,3R)-, 62F72U898F, (1S,3R)-1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid, DTXSID80204569, CAMPHORIC ACID L-FORM [MI], RefChem:573697, CAMPHORIC ACID L-FORM, DTXCID60127060, 811-021-7, (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid, MFCD00064937, NSC824, (+)-Camphoric acid, UNII-62F72U898F, 1,3-cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, Levocarnitine Impurity 37, SCHEMBL23643, orb1306727, (1S,3R)-1,2,2-Trimethylcyclopentane-1,3-dicarboxylicacid, NSC-824, NSC60219, AKOS016843540, EBC-616670, (1S,3R)-(-)-Camphoric acid, 99%, DS-16450, SY066749, HY-122808, C3237, CS-0089518, D70919, F237072, (-)-Camphoric acid, purum, unnatural form, >=99.0% (T)
Theoretical properties:
molecular_formula: C10H16O4
molecular_weight: 200.23 g/mol
exact_mass: 200.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The 6.8mm Remington Special Purpose Cartridge (6.8 SPC, 6.8 SPC II or 6.8×43mm) is a rimless bottlenecked intermediate rifle cartridge that was developed by Remington Arms in collaboration with members of the U.S. Army Marksmanship Unit and United States Special Operations Command to possibly replace the 5.56 NATO cartridge in short barreled rifles (SBR) and carbines. Based on the .30 Remington cartridge, it is between the 5.56×45mm NATO and 7.62×51mm NATO in bore diameter. It uses the same 0.277 inch diameter bullet (usually not the same mass) as the .270 Winchester hunting cartridge.
Compound: 306279-95-8
SMILES: O=C(O)C1(C(C(C(=O)O)CC1)(C)C)C
InChIKey: LSPHULWDVZXLIL-UHFFFAOYSA-N
Synonyms: 306279-95-8, 1,2,2-Trimethyl-1,3-cyclopentanedicarboxylic acid, DTXSID60870483, RefChem:1051872, DTXCID30208719, DL-CAMPHORICACID, (+)-Camphoric acid, 560-05-4, Dextro-camphoric acid, (+/-)-Camphoric acid, cis-(1)-Camphoric acid, DL-CAMPHORIC ACID, 1,3-Cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, (1R,3S)-, Camphoric acid, dl-, Camphersaure, Camphoric acid #, (+) camphoric acid, 1,3-cyclopentanedicarboxylic acid, 1,2,2-trimethyl-, SCHEMBL12308, CHEMBL1205405, 1, 1,2,2-trimethyl-, cis-, CHEBI:177847, EINECS 209-206-7, BBL011582, MFCD00067081, NSC 60219, NSC126460, NSC174634, STL163321, AKOS001067938, AKOS016044982, CCG-107076, EBC-618270, NSC-126460, AS-71145, DB-016130, DB-052841, NS00080548, ST50186533, 1,2-Trimethyl-1,3-cyclopentanedicarboxylic acid, AG-690/32524053, SR-01000438155, Q4566861, SR-01000438155-1, Z57127432, 1,2,2-Trimethyl-cis-1,3-Cyclopentanedicarboxylic acid, F0399-3606, 19889-42-0
Theoretical properties:
molecular_formula: C10H16O4
molecular_weight: 200.23 g/mol
exact_mass: 200.10485899 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 14
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 202 - 203 °C
solubility: 3.4 mg/mL at 20 °C
vapor_pressure: 0.0000151 [mmHg]
Descriptions:
pubchem: (+/-)-Camphoric acid is a dicarboxylic acid.
chembl: CAMPHORIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: The following is a partial list of minor planets, running from minor-planet number 306001 through 307000, inclusive. The primary data for this and other partial lists is based on JPL's "Small-Body Orbital Elements" and data available from the Minor Planet Center. Critical list information is also provided by the MPC, unless otherwise specified from Lowell Observatory. A detailed description of the table's columns and additional sources are given on the main page including a complete list of every page in this series, and a statistical break-up on the dynamical classification of minor planets.
Also see the summary list of all named bodies in numerical and alphabetical order, and the corresponding naming citations for the number range of this particular list. New namings may only be added to this list after official publication, as the preannouncement of names is condemned by the Working Group for Small Bodies Nomenclature of the International Astronomical Union.
SMILES: O=C(O[C@H]1[C@H](O)[C@H](O)C[C@@](C1)(O)C(=O)O)/C=C/c2cc(O)c(O)cc2
InChIKey: CWVRJTMFETXNAD-JUHZACGLSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A cinnamate ester obtained by formal condensation of the carboxy group of <em>trans</em>-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin.
chembl: CHLOROGENIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O[C@@H]1C(/C(=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](O)C4CC4)C)CC3)(CCC2)C)/C[C@H](C1)O)=C
InChIKey: LWQQLNNNIPYSNX-GMGGYIQASA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)/C=C/c1cc(O)c(O)cc1
InChIKey: QAIPRVGONGVQAS-DUXPYHPUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of caffeic acid.
chembl: CAFFEIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C(O)/C=C/c1cc(OC)c(O)cc1
InChIKey: KSEBMYQBYZTDHS-HWKANZROSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A ferulic acid consisting of <i>trans</i>-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring.
chembl: FERULATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
Compound: Propanedial
SMILES: O=CCC=O
InChIKey: WSMYVTOQOOLQHP-UHFFFAOYSA-N
Synonyms: Propanedial, MALONALDEHYDE, Malondialdehyde, 542-78-9, Malonodialdehyde, Malonic aldehyde, Malonyldialdehyde, Malonic dialdehyde, 1,3-Propanedial, 1,3-Propanedione, 1,3-Propanedialdehyde, NCI-C54842, CHEBI:566274, 4Y8F71G49Q, DTXSID90202556, Malonylaldehyde, malonicdialdehyde, Malondialdehyde, Sodium, RefChem:155442, DTXCID20125047, MDD, CCRIS 5168, HSDB 4353, BRN 1209262, UNII-4Y8F71G49Q, beta-ketopropionaldehyde, Malondialdehyde potassium, GlyTouCan:G23531GF, Epitope ID:140943, SCHEMBL5908, MALONALDEHYDE [HSDB], MALONALDEHYDE [IARC], MALONDIALDEHYDE [MI], SCHEMBL16287, SCHEMBL82941, 4-01-00-03634 (Beilstein Handbook Reference), SCHEMBL104512, SCHEMBL789667, CHEMBL446036, orb3143540, SCHEMBL8857139, WSMYVTOQOOLQHP-UHFFFAOYSA-N, G23531GF, DB03057, FM177394, NS00069961, C19440, EN300-7316484, Q418661
Theoretical properties:
molecular_formula: C3H4O2
molecular_weight: 72.06 g/mol
exact_mass: 72.021129366 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Solid (needles)
color: Solid (needles)
melting_point: 72 °C
Descriptions:
pubchem: Malonaldehyde is a dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists in vivo mainly in the enol form. It has a role as a biomarker.
chebi: A dialdehyde that is propane substituted by two oxo groups at the terminal carbon atoms respectively. A biomarker of oxidative damage to lipids caused by smoking, it exists <em>in vivo</em> mainly in the enol form.
chembl: MALONALDEHYDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Malondialdehyde belong to the class of β-dicarbonyls. A colorless solid, malondialdehyde is a highly reactive compound that occurs as the enol. It is a physiological metabolite, and a marker for oxidative stress.
Compound: 472-41-3
SMILES: O1c2c(cccc2)C(c3ccc(O)cc3)(C)CC1(C)C
InChIKey: KXYDGGNWZUHESZ-UHFFFAOYSA-N
Synonyms: 472-41-3, Dianin's compound, Phenol, 4-(3,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)-, Chroman I, 4-(4'-Hydroxyphenyl)-2,2,4-trimethylchroman, 4-(3,4-Dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)phenol, 4-(4-Hydroxyphenyl)-2,2,4-trimethylchroman, EINECS 207-450-9, NSC-39757, NSC-46014, UNII-90766708Z6, NSC-527817, DIANIN'S COMPOUND [MI], DTXSID30883388, 90766708Z6, 2,2,4-Trimethyl-4-(4'-hydroxyphenyl)chroman, RefChem:97177, DTXCID301022923, 207-450-9, KXYDGGNWZUHESZ-UHFFFAOYSA-N, 4-(2,2,4-trimethylchroman-4-yl)phenol, 4-p-Hydroxyphenyl-2,2,4-trimethylchroman, MFCD00033694, 4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol, p-(3,4-Dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)phenol, Diamin's compound, p-(2,2,4-Trimethyl-4-chromanyl)phenol, NSC 39757, 4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol, Phenol, p-(2,2,4-trimethyl-4-chromanyl)-, 4-(4-Hydroxyphenyl)-2,2,4-trimethylchromane, 4-(224-Trimethylchroman-4-yl)phenol, Phenol,2,4-trimethyl-4-chromanyl)-, p-(2,4-Trimethyl-4-chromanyl)phenol, 4-p-Hydroxyphenyl-2,4-trimethylchroman, 4-(4-Hydroxyphenyl)-2,4-trimethylchromane, 4-(4'-Hydroxyphenyl)-2,4-trimethylchroman, codimer, Phenol,4-dihydro-2,2,4-trimethyl-2H-1-benzopyran-4-yl)-, Chroman-I, Oprea1_748427, SCHEMBL2418797, SCHEMBL29485709, AAA47241, NSC39757, NSC46014, NSC527817, SBB081883, 3,4-DIHYDRO-4-(4-HYDROXYPHENYL)-2,2,4-TRIMETHYL-2H-1-BENZOPYRAN, AKOS001037763, AKOS016038085, AS-3083, NCGC00334943-01, SY113447, CS-0186857, NS00043242, ST50553831, F14575, AB00630501-03, AE-842/31985005, Q5271650, Z57000506, 4-(2,2,4-Trimethyl-3,4-dihydro-2H-chromen-4-yl)phenol, 4-(2,2,4-Trimethyl-3,4-dihydro-2H-chromen-4-yl)phenol #
Theoretical properties:
molecular_formula: C18H20O2
molecular_weight: 268.3 g/mol
exact_mass: 268.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: State Road 472 (NM 472) is a 11.975-mile-long (19.272 km) state highway in the US state of New Mexico. NM 472's western terminus is at NM 344 north of Edgewood, and the eastern terminus is at NM 41 in Stanley.
Compound: Methanetriol
SMILES: OC(O)O
InChIKey: RLAHWVDQYNDAGG-UHFFFAOYSA-N
Synonyms: Methanetriol, Orthoformic acid, Trihydroxymethane, Orthoformic acid [MI], UNII-WIU6G972U6, WIU6G972U6, DTXSID50894118, HYPOTHETICAL MONOHYDRATE OF FORMIC ACID, RefChem:168603, DTXCID001324158, 463-78-5, SCHEMBL19258, SCHEMBL226612, SCHEMBL568343, SCHEMBL10788720, CHEBI:167061, RLAHWVDQYNDAGG-UHFFFAOYSA-N, Q2823293
Theoretical properties:
molecular_formula: CH4O3
molecular_weight: 64.041 g/mol
exact_mass: 64.016043985 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 60.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methanetriol is an organic molecular entity.
wikipedia: Orthoformic acid or methanetriol is a chemical compound with the formula HC(OH)3. In this molecule, the central carbon atom is bound to one hydrogen and three hydroxyl groups.
Orthoformic acid was long held to be a hypothetical chemical compound, as it was expected to decompose instantly into formic acid and water, making it too unstable to isolate or observe. However, observation was shown to be possible in 2024, when it was identified by mass spectrometry. This involved the electron-irradiation of a frozen mixture of methanol and oxygen, and also carbon dioxide and water.
Compound: 1-HEXENE
SMILES: C(=C)CCCC
InChIKey: LIKMAJRDDDTEIG-UHFFFAOYSA-N
Synonyms: 1-HEXENE, Hex-1-ene, 592-41-6, Hexene-1, Butylethylene, Hexylene, 1-n-Hexene, Butyl ethylene, Dialene 6, DTXSID4025402, B38ZZ8C206, NSC-74121, DTXCID105402, CHEBI:24579, alpha-hexene, RefChem:6720, 209-753-1, n-Hexene, NSC 74121, MFCD00009505, 1-Hexene, 97%, 26746-82-7, Linealene 6, Hexene, 1-, HSDB 1079, EINECS 209-753-1, UN2370, hexacarbene, UNII-B38ZZ8C206, AI3-28797, 5-hexene, Neodene 6 XHP, .ALPHA.-HEXENE, 1-HEXENE [HSDB], EC 209-753-1, SCHEMBL2137, SCHEMBL7784, SCHEMBL9039, 1-Hexene, >=99%, 1-Hexene, 98.5%, SCHEMBL20755, SCHEMBL20807, SCHEMBL29718, 1-Hexene, analytical standard, SCHEMBL119643, SCHEMBL144439, SCHEMBL277375, SCHEMBL283873, SCHEMBL998774, SCHEMBL1007788, SCHEMBL1323857, SCHEMBL1695194, SCHEMBL2245780, SCHEMBL2793275, SCHEMBL3099985, SCHEMBL3109260, SCHEMBL3110404, SCHEMBL3344950, SCHEMBL4663639, SCHEMBL4664231, SCHEMBL4665400, SCHEMBL4665421, SCHEMBL4665719, SCHEMBL4667202, SCHEMBL5608603, CHEMBL1548726, SCHEMBL10672762, SCHEMBL11703844, SCHEMBL16861373, NSC74121, Tox21_200723, MSK000834, STL453688, AKOS009031382, 1-C6H12, UN 2370, 1-Hexene, purum, >=96.0% (GC), MSK000834-1000M, NCGC00091703-01, NCGC00091703-02, NCGC00258277-01, C6, CAS-592-41-6, 1-Hexene [UN2370]  [Flammable liquid], 1-hexene Solution in Methanol, 1000ug/mL, DB-053346, H0121, NS00006752, S0336, Q161637, InChI=1/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H, 542-41-6
Theoretical properties:
molecular_formula: C6H12
molecular_weight: 84.16 g/mol
exact_mass: 84.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 146.3 °F at 760 mmHg (USCG, 1999)
melting_point: -219.6 °F (USCG, 1999)
density: 0.673 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: Very sol in ethanol, ethyl ether, benzene, and petroleum ether
flash_point: -15 °F (USCG, 1999)
vapor_pressure: 184.0 [mmHg]
Descriptions:
pubchem: 1-hexene is an alkene that is hexane carrying a double bond at position 1.
chebi: An alkene that is hexane carrying a double bond at position 1.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Hexene (hex-1-ene) is an organic compound with the formula C6H12.  It is an alkene that is classified in industry as higher olefin and an alpha-olefin, the latter term meaning that the double bond is located at the alpha (primary) position, endowing the compound with higher reactivity and thus useful chemical properties. 1-Hexene is an industrially significant linear alpha olefin.  It is a colourless liquid.
SMILES: O[C@@H]1C/C(=C\C=C/2\[C@H]3[C@@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC3)(CCC2)C)/[C@@H](C)CC1
InChIKey: ILYCWAKSDCYMBB-OPCMSESCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxy seco-steroid that is 9,10-secoergosta-5,7,22-triene substituted by a hydroxy group at position 3. A synthetic analogue of vitamin D that acts a bone density conservation agent.
chembl: DIHYDROTACHYSTEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Guanacastepene
SMILES: O=C1C2=CC3=C(C=O)[C@@H](O)CC[C@@]3(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C
InChIKey: KCPNSIPCHJTGHJ-MYHSIESUSA-N
Synonyms: Guanacastepene, [(2R,3R,3aR,5aR,8S)-9-formyl-8-hydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulen-2-yl] acetate, ((2R,3R,3aR,5aR,8S)-9-formyl-8-hydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo(f)azulen-2-yl) acetate, RefChem:922576, Guanacastepene A, (+)-Guanacastepene, G5H7ZB2HDF, Guanacastepene A, (+)-, 263357-41-1, UNII-G5H7ZB2HDF, (1R,2R,6S,8aR,10aR)-2-(Acetyloxy)-1,2,3,6,7,8,8a,9,10,10a-decahydro-6-hydroxy-8a,10a-dimethyl-1-(1-methylethyl)-3-oxobenz(f)azulene-5-carboxaldehyde, (1R,2R,6S,8aR,10aR)-2-(Acetyloxy)-1,2,3,6,7,8,8a,9,10,10a-decahydro-6-hydroxy-8a,10a-dimethyl-1-(1-methylethyl)-3-oxobenz[f]azulene-5-carboxaldehyde, SCHEMBL2034896, DTXSID10439100, CHEBI:202751, Q15411011, (1R,2R,6S,8aR,10aR)-5-Formyl-6-hydroxy-8a,10a-dimethyl-3-oxo-1-(propan-2-yl)-1,2,3,6,7,8,8a,9,10,10a-decahydrobenzo[f]azulen-2-yl acetate, [(2R,3R,3aR,5aR,8S)-9-ormyl-8-hydroxy-3a,5a-dimethyl-1-oxo-3-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-benzo[]azulen-2-yl] acetate
Theoretical properties:
molecular_formula: C22H30O5
molecular_weight: 374.5 g/mol
exact_mass: 374.20932405 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Guanacastepene is a ketone and a carboxylic ester.
wikipedia: Guanacastepene A is a compound showing antibiotic activity. It is a diterpene that was extracted with hexane from a Costa Rican fungus, CR115, found on the branches of the Daphnopsis americana tree and purified by chromatography.