JAZL/ChemGist-CHON huggingface dataset:
Compound: Isocoproporphyrin
SMILES: O=C(O)Cc1c2[nH]c(c1CCC(=O)O)cc3nc(cc4[nH]c(cc5nc(c2)C(=C5C)CCC(=O)O)c(c4C)CC)C(=C3CCC(=O)O)C
InChIKey: UHKZSWAPQUEURH-UHFFFAOYSA-N
Synonyms: Isocoproporphyrin, 36548-09-1, 3-[13,18-bis(2-carboxyethyl)-17-(carboxymethyl)-8-ethyl-3,7,12-trimethyl-22,24-dihydroporphyrin-2-yl]propanoic acid, CHEBI:177666, Q10859791, 3-(Carboxymethyl)-12-ethyl-8,13,17-trimethyl-21H,23H-porphine-2,7,18-tripropanoic acid
Theoretical properties:
molecular_formula: C36H38N4O8
molecular_weight: 654.7 g/mol
exact_mass: 654.26896418 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 12
heavy_atom_count: 48
topological_polar_surface_area: 207 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isocoproporphyrin is a member of porphyrins.
wikipedia: Isocoproporphyrin is a tetrapyrrole.
SMILES: O=C(O[C@@H]1[C@]2(O[C@H]3CC4[C@H]5[C@@H]([C@@]6([C@H](C[C@@H](O[C@@H]7O[C@@H]([C@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H]([C@H]8O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)O[C@@H]%10OC[C@@H](O)[C@@H]([C@H]%10O)O)CO)C(C7O)O)CO)CC6)CC5)C)CC[C@@]4([C@H]3[C@@H]2C)C)NC[C@H](C1)CO[C@@H]%11O[C@@H]([C@@H](O)[C@@H]([C@H]%11O)O)CO)C
InChIKey: VSQBWNYALURFOT-GXCJNSIWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a β-<small>D</small>-glucopyranosyl moieties respectively. Isolated from the fruits of <em>Lycopersicon esculentum</em>, it exhibits cytotoxic activity.
Compound: Michellamine A
SMILES: O(c1c2c(O)c(-c3c(O)c4c(OC)cc(C)cc4c(c3)-c5c(O)cc(O)c6c5C[C@@H](C)N[C@@H]6C)cc(c2cc(c1)C)-c7c(O)cc(O)c8c7C[C@@H](C)N[C@@H]8C)C
InChIKey: GMLBVLXDRNJFGR-MOUTVQLLSA-N
Synonyms: Michellamine A, (1R,3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl]-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, (-)-Michellamine A, CHEBI:66385, (1R,3R)-5-(3-(4-((1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl)-1-hydroxy-8-methoxy-6-methylnaphthalen-2-yl)-4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, RefChem:905566, 137793-81-8, Michellamine C, 143168-23-4, Michellamine, 5,5-(1,1'-Dihydroxy-8-8'-dimethoxy-6,6'-dimethyl(2,2'-binaphthalene-4,4'-diyl)bis(1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol), (1R,3R,5R,1'R,3'R,5'R), NSC650898, (1R,3R)-5-[3-[4-[(1R,3R)-6,8-dihydroxy-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-yl]-1-hydroxy-8-methoxy-6-methyl-2-naphthyl]-4-hydroxy-5-methoxy-7-methyl-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol, 5,5-(1,1'-Dihydroxy-8-8'-dimethoxy-6,6'-dimethyl[2,2'-binaphthalene-4,4'-diyl)bis[1,2,3,4-tetrahydro-1,3-dimethyl-6,8-isoquinolinediol], (1R,3R,5R,1'R,3'R,5'R), CHEMBL295292, SCHEMBL2041331, SCHEMBL31084769, DTXSID50162329, BDBM50058296, Q6836897, (1R,1'R,3R,3'R)-5,5'-(1,1'-Dihydroxy-8,8'-dimethoxy-6,6'-dimethyl[2,2'-binaphthalene]-4,4'-diyl)bis(1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-6,8-diol)
Theoretical properties:
molecular_formula: C46H48N2O8
molecular_weight: 756.9 g/mol
exact_mass: 756.34106649 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 56
topological_polar_surface_area: 164 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MICHELLAMINE A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Michellamines are a group of atropisomeric alkaloid which have been found to be HIV viral replication inhibitors in vitro. It was discovered in the leaves of Ancistrocladus korupensis. There are three michellamines represented as A, B, and C; however, michellamine B is the most active against the NID-DZ strain of HIV-2.
Compound: Altechromone A
SMILES: O=c1c2c(oc(c1)C)cc(O)cc2C
InChIKey: CRNGFKXWIYTEPH-UHFFFAOYSA-N
Synonyms: Altechromone A, 38412-47-4, 2,5-dimethyl-7-hydroxychromone, 7-hydroxy-2,5-dimethylchromone, 7-hydroxy-2,5-dimethylchromen-4-one, 68L85KAC8Q, DTXSID20415713, RefChem:908834, DTXCID50366562, 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 7-hydroxy-2,5-dimethyl-, 7-Hydroxy-2,5-dimethyl-4H-chromen-4-one, 2,5Dimethyl7hydroxy chromone, CHEMBL509319, orb1683173, SCHEMBL18096537, SCHEMBL29586871, 2,5-Dimethyl-7-hydroxychromenone, 2,5?Dimethyl?7?hydroxy chromone, CHEBI:173911, CRNGFKXWIYTEPH-UHFFFAOYSA-N, 7-Hydroxy-2,5-dimethyl-4H-chromone, AKOS022643238, 2,5-Dimethyl-7-oxidanyl-chromen-4-one, DA-60956, HY-134241, CS-0140509, 7-Hydroxy-2,5-dimethyl-4H-chromen-4-one #, H50848, Q4736228
Theoretical properties:
molecular_formula: C11H10O3
molecular_weight: 190.19 g/mol
exact_mass: 190.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 258 - 260 °C
Descriptions:
pubchem: 7-Hydroxy-2,5-dimethyl-4H-1-benzopyran-4-one is a member of chromones.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Altechromone A is a chromone derivative.  To date, it has been isolated from plant families such as Polygonaceae, Lamiaceae, Fabaceae, and Hypericaceae.
SMILES: O=C1c2c(O[C@@]34C1=C[C@H]5C(=O)[C@@]3(OC([C@@H]4C5)(C)C)C/C=C(\C(=O)O)/C)c(c6O[C@@](CCC=C(C)C)(C)C=Cc6c2O)CC=C(C)C
InChIKey: GEZHEQNLKAOMCA-RRZNCOCZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A natural product found in <em>Garcinia hanburyi</em>.
chembl: GAMBOGIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Leptospermone
SMILES: O=C1C(C(=O)C(C(=O)CC(C)C)C(C1(C)C)=O)(C)C
InChIKey: YDWYMAHAWHBPPT-UHFFFAOYSA-N
Synonyms: Leptospermone, 567-75-9, 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)cyclohexane-1,3,5-trione, 2F8XBE046L, 1,3,5-Cyclohexanetrione, 6-isovaleryl-2,2,4,4-tetramethyl-, DTXSID80205258, 2,2,4,4-tetramethyl-6-(3-methylbutanoyl)-1,3,5-cyclohexanetrione, RefChem:152852, DTXCID80127749, UNII-2F8XBE046L, CHEMBL4090482, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-1,3,5-cyclohexanetrione, 1,3,5-Cyclohexanetrione, 2,2,4,4-tetramethyl-6-(3-methyl-1-oxobutyl)-, (+/-)-LEPTOSPERMONE, orb1696543, SCHEMBL1573209, LEPTOSPERMONE, (+/-)-, YDWYMAHAWHBPPT-UHFFFAOYSA-N, BDBM50264348, AKOS040752492, AT44531, DB-148618, HY-114991, CS-0064741, NS00126863, Q6528372
Theoretical properties:
molecular_formula: C15H22O4
molecular_weight: 266.33 g/mol
exact_mass: 266.15180918 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 68.3 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: Leptospermone is a chemical compound (a β-triketone) produced by some members of the myrtle family (Myrtaceae), such as Callistemon citrinus (Lemon Bottlebrush), a shrub native to Australia, and Leptospermum scoparium (Manuka), a New Zealand tree from which it gets its name. Modification of this allelopathic chemical to produce mesotrione led to the commercialization of derivative compounds as HPPD inhibitor herbicides.
Compound: WIN 56,098
SMILES: O=C(c1c2c(cc3c1cccc3)cccc2)c4c5c(cccc5)n(c4C)CCN6CCOCC6
InChIKey: JMOBMHYQLPPCKP-UHFFFAOYSA-N
Synonyms: WIN 56,098, CHEMBL105605, SCHEMBL30353008, DTXSID801029724, Q7950810, Anthracen-9-yl(2-methyl-1-(2-(morpholin-4-yl)ethyl)-1H-indol-3-yl)methanone, 134959-50-5
Theoretical properties:
molecular_formula: C30H28N2O2
molecular_weight: 448.6 g/mol
exact_mass: 448.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 34
topological_polar_surface_area: 34.5 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: WIN 56,098 is a chemical that is considered to be an aminoalkylindole derivative. It is a tricyclic aryl derivative that acts as a competitive antagonist at the CB2 cannabinoid receptor. Its activity at CB1 was significantly less effective. WIN 56,098 failed to antagonize any of the in vivo effects of THC.
Compound: Viniferal
SMILES: O=Cc1cc2c(O[C@H]([C@@H]2c3c4c(O[C@@H]([C@H]4c5cc(O)cc(c5)O)c6ccc(O)cc6)cc(c3)O)c7ccc(O)cc7)cc1
InChIKey: DHTHKPNODOWMKF-VPIGGYNKSA-N
Synonyms: Viniferal, (-)-viniferal, 180413-42-7, SCHEMBL29359801, DTXSID80727006, CHEBI:169301, Q7932569, (2R,2'S,3R,3'S)-3'-(3,5-Dihydroxyphenyl)-6'-hydroxy-2,2'-bis(4-hydroxyphenyl)-2,2',3,3'-tetrahydro[3,4'-bi-1-benzofuran]-5-carbaldehyde, (2R,3R)-3-[(2S,3S)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzouran-5-carbaldehyde
Theoretical properties:
molecular_formula: C35H26O8
molecular_weight: 574.6 g/mol
exact_mass: 574.16276778 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 5
heavy_atom_count: 43
topological_polar_surface_area: 137 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Viniferal is a member of benzofurans.
wikipedia: Viniferal is a hydroxystilbenoid with an aldehyde group found in Vitis vinifera (grapevine).
Compound: HEXAMETHYLBENZENE
SMILES: c1(c(c(c(C)c(c1C)C)C)C)C
InChIKey: YUWFEBAXEOLKSG-UHFFFAOYSA-N
Synonyms: HEXAMETHYLBENZENE, 87-85-4, Mellitene, Benzene, hexamethyl-, 1,2,3,4,5,6-Hexamethylbenzene, J8SD5741V8, NSC-3838, Benzene, 1,2,3,4,5,6-hexamethyl-, DTXSID3058957, CHEBI:39001, RefChem:146073, DTXCID0048555, 201-777-0, Hexamethyl benzene, MFCD00008523, Hexamethylbenzol, 1,2,3,4,5,6-Hexamethyl-benzene, NSC 3838, EINECS 201-777-0, AI3-03275, Hexamethylbenzene, 99%, BENZENE,HEXAMETHYL, CHEMBL16347, SCHEMBL114857, SCHEMBL141815, SCHEMBL190458, SCHEMBL525441, UNII-J8SD5741V8, SCHEMBL2809966, SCHEMBL2810133, SCHEMBL2811557, SCHEMBL2811559, SCHEMBL9461238, NSC3838, EBC-80268, SBB060398, 1,2,3,4,5,6-Hexamethylbenzene #, AKOS015842251, MSK163815-100M, WLN: 1R B1 C1 D1 E1 F1, AS-81609, DA-18210, SY012954, CS-0095851, H0087, H0410, NS00039226, ST50406368, D87567, EN300-139722, F099647, Hexamethylbenzene Solution in Methanol, 100ug/mL, Hexamethylbenzene, purified by sublimation, >=99%, Q413592, Hexamethylbenzene Zone Refined (number of passes:20), Z276588070, Mellitene, Hexamethylbenzene, deuterated, CID138193, 4342-40-9, InChI=1/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H
Theoretical properties:
molecular_formula: C12H18
molecular_weight: 162.27 g/mol
exact_mass: 162.140850574 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:
vapor_pressure: 0.00086 [mmHg]
Descriptions:
pubchem: Hexamethylbenzene is a methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.
chebi: A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.
chembl: HEXAMETHYLBENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hexamethylbenzene, also known as mellitene, is a hydrocarbon with the molecular formula C12H18 and the condensed structural formula C6(CH3)6.  It is an aromatic compound and a derivative of benzene, where benzene's six hydrogen atoms have each been replaced by a methyl group. In 1929, Kathleen Lonsdale reported the crystal structure of hexamethylbenzene, demonstrating that the central ring is hexagonal and flat and thereby ending an ongoing debate about the physical parameters of the benzene system. This was a historically significant result, both for the field of X-ray crystallography and for understanding aromaticity.
Hexamethylbenzene can be oxidised to mellitic acid, which is found in nature as its aluminium salt in the rare mineral mellite. Hexamethylbenzene can be used as a ligand in organometallic compounds. An example from organoruthenium chemistry shows structural change in the ligand associated with changes in the oxidation state of the metal centre, though the same change is not observed in the analogous organoiron system.
SMILES: O=C(c1c(OC)cc(O)cc1O)/C=C/c2ccccc2
InChIKey: NYSZJNUIVUBQMM-BQYQJAHWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: CARDAMOMIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-ISOPROPYL-3-METHOXYPYRAZINE
SMILES: O(c1nccnc1C(C)C)C
InChIKey: NTOPKICPEQUPPH-UHFFFAOYSA-N
Synonyms: 2-ISOPROPYL-3-METHOXYPYRAZINE, 25773-40-4, 2-Methoxy-3-isopropylpyrazine, 2-methoxy-3-propan-2-ylpyrazine, 3-isopropyl-2-methoxypyrazine, Pyrazine, 2-methoxy-3-(1-methylethyl)-, 2-methoxy-3-(propan-2-yl)pyrazine, 1FL7L111A6, DTXSID4067147, FEMA NO. 3358, 3-METHOXY-, RefChem:909968, DTXCID8037388, 247-256-1, MFCD00006135, 2-methoxy-3-(1-methylethyl)pyrazine, IPZ, bean pyrazine, Pyrazine, methoxy(1-methylethyl)-, UNII-1FL7L111A6, 2-Isopropyl-3-methoxy-pyrazine, EINECS 247-256-1, 3-METHOXY-2-ISOPROPYLPYRAZINE, Isopropylmethoxypyrazine, Isopropyl methylpyrazine, 1qy2, Isopropyl methoxy pyrazine, UNII-C90S36R5GY, CHEMBL96852, SCHEMBL111252, FEMA No. 3358, C90S36R5GY, orb3030167, SCHEMBL29483319, BDBM12030, NTOPKICPEQUPPH-UHFFFAOYSA-, MSK2938, 2-methoxy-3-(methylethyl)pyrazine, Fr14255, EINECS 299-837-4, GS2586, 2-Isopropyl-3-methoxypyrazine, 97%, AKOS015851854, 2-methoxy-3-(1-methylethyl)-pyrazine, CS-W013294, DB01760, DS-4678, 2-Isopropyl-(3,5 or 6)-methoxypyrazine, PD008445, PYRAZINE, 2-ISOPROPYL-3-METHOXY-, SY074516, 2-Isopropyl-3-methoxypyrazine, 99%, FG, DB-021269, I0577, NS00012738, ST50307153, D70658, F242710, Q424957, 2-Isopropyl-3-methoxypyrazine 100 microg/mL in Methanol, InChI=1/C8H12N2O/c1-6(2)7-8(11-3)10-5-4-9-7/h4-6H,1-3H3
Theoretical properties:
molecular_formula: C8H12N2O
molecular_weight: 152.19 g/mol
exact_mass: 152.094963011 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 35 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 120.00 to 125.00 °C. @ 20.00 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: Isopropyl methoxypyrazine (IPMP) is a methoxypyrazine, a class of chemical compounds that produce odors.  The odor is rather undesirable and is produced by the Asian lady beetle or by the actinomycete Streptomyces sp, and yeast, specifically Saccharomyces cerevisiae.  It can be detected by human taste at concentrations of as low as 2 nanograms per litre.
Compound: 2-Amino-4,6-dinitrophenol
SMILES: O=[N+]([O-])c1c(O)c(N)cc(c1)[N+](=O)[O-]
InChIKey: QXYMVUZOGFVPGH-UHFFFAOYSA-N
Synonyms: 2-Amino-4,6-dinitrophenol, Picramic acid, 96-91-3, Fourrine 4R, Fourrine 93, Furro 4R, Acide picramique, Oxidation Base 21, Zoba 4R, 2,4-Dinitro-6-aminophenol, C.I. Oxidation Base 21, CI Oxidation Base 21, 1-Amino-2-hydroxy-3,5-dinitrobenzene, 5VDQ7GK8L3, CI 76540, DTXSID5024479, NSC-36939, DTXCID904479, C.I. 76540, 1-AMINO-3,5-DINITRO-2-HYDROXYBENZENE, RefChem:174178, 202-544-6, 6-Amino-2,4-dinitrophenol, Phenol, 2-amino-4,6-dinitro-, 4,6-DINITRO-2-AMINOPHENOL, NSC 36939, Acide picramique [French], CCRIS 1003, HSDB 4319, EINECS 202-544-6, UN3317, UNII-5VDQ7GK8L3, BRN 0989416, Pikraminsaure, AI3-08922, PICRAMIC ACID [MI], SCHEMBL18124, PICRAMIC ACID [HSDB], 4,6-dinitro-2-amino-phenol, 4-13-00-00909 (Beilstein Handbook Reference), CHEMBL3183248, SCHEMBL29375698, NSC4861, NSC-4861, NSC36939, Tox21_202887, BBL028138, EBC-03996, SBB058601, STK711606, AKOS000120580, AMINO-4,6-DINITROPHENOL, 2-, CAS-96-91-3, NCGC00260433-01, AC-11460, VS-08677, DB-020415, ST4032788, D0813, NS00006370, EN300-17467, G30676, Q283711, 2-Amino-4,6-dinitrophenol (wet with ~20% of water), Z56943480, 2-Amino-4,6-Dinitrophenol, wetted with not <20% water by mass, 2-Amino-4,6-Dinitrophenol, wetted with not <20% water by mass [UN3317]  [Flammable solid]
Theoretical properties:
molecular_formula: C6H5N3O5
molecular_weight: 199.12 g/mol
exact_mass: 199.02292027 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Dark red needles from alc, prisms from chloroform
color: Dark red needles from alc, prisms from chloroform
melting_point: 336 °F (NTP, 1992)
solubility: less than 1 mg/mL at 68.9 °F (NTP, 1992)
flash_point: 410 °F (NTP, 1992)
vapor_pressure: 0.00000042 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Picramic acid, also known as 2-amino-4,6-dinitrophenol, is an acid obtained by neutralizing an alcoholic solution of picric acid with ammonium hydroxide. Hydrogen sulfide is then added to the resulting solution, which turns red, yielding sulfur and red crystals. These are the ammonium salts of picramic acid, from which it can be extracted using acetic acid. Picramic acid is explosive and very toxic. It has a bitter taste.
Along with its sodium salt (sodium picramate) it is used in low concentrations in certain hair dyes, such as henna, it is considered safe for this use provided its concentration remains low.
Compound: Danielone
SMILES: O=C(c1cc(OC)c(O)c(c1)OC)CO
InChIKey: ZTBAPEIDNUHRNC-UHFFFAOYSA-N
Synonyms: Danielone, 90426-22-5, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethanone, alpha-Hydroxyacetosyringone, 3',5'-Dimethoxy-4'-hydroxy-(2-hydroxy)acetophenone, ST766K7C8F, 2,4'-dihydroxy-3',5'-dimethoxyacetophenone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)ethan-1-one, CHEBI:4316, DTXSID00238169, Ethanone, 2-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-, RefChem:919626, DTXCID70160660, a-Hydroxyacetosyringone, UNII-ST766K7C8F, SCHEMBL1260982, Acetophenone, 2,4'-dihydroxy-3',5'-dimethoxy-, alpha-Hydroxy-3,5-dimethoxy-4-hydroxyacetophenone, Q10854210, 2-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-Ethanone, 1-(3,5-DIMETHOXY-4-OXIDANYL-PHENYL)-2-OXIDANYL-ETHANONE
Theoretical properties:
molecular_formula: C10H12O5
molecular_weight: 212.20 g/mol
exact_mass: 212.06847348 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 76 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 145 °C
Descriptions:
pubchem: Danielone is an aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity. It has a role as a phytoalexin, an antifungal agent and a plant metabolite. It is a primary alpha-hydroxy ketone, a primary alcohol, a member of phenols, a dimethoxybenzene and an aromatic ketone.
chebi: An aromatic ketone that is 2-hydroxy-1-phenylethanone substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It is a phytoalexin isolated from the papaya fruit and exhibits antifungal activity.
wikipedia: Danielone is a phytoalexin found in the papaya fruit. This compound showed high antifungal activity against Colletotrichum gloesporioides, a pathogenic fungus of papaya.  A laboratory synthesis of danielone has been reported.
Compound: 1-DECYNE
SMILES: C(#C)CCCCCCCC
InChIKey: ILLHQJIJCRNRCJ-UHFFFAOYSA-N
Synonyms: 1-DECYNE, 764-93-2, dec-1-yne, Decyne, Octylacetylene, MFCD00009576, n-Octylacetylene, ULR28GD98Q, 27381-15-3, 1-Decyne, 98%, UNII-ULR28GD98Q, decine, deca-1-yne, EINECS 212-132-8, SCHEMBL38737, SCHEMBL67396, SCHEMBL129709, SCHEMBL291793, SCHEMBL1452837, SCHEMBL16085891, SCHEMBL16287870, SCHEMBL17537230, SCHEMBL27619628, CHEBI:87322, DTXSID60870766, SBB008883, AKOS015836221, GS-6899, 1-C10H18, SY048328, DB-019148, D0037, NS00042496, ST45021383, F11366, EN300-1692834, F124500, Q3486511
Theoretical properties:
molecular_formula: C10H18
molecular_weight: 138.25 g/mol
exact_mass: 138.140850574 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 6
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dec-1-yne is an alkyne that is decane carrying a triple bond at position 1. It has a role as a metabolite. It is an alkyne and a terminal acetylenic compound.
chebi: An alkyne that is decane carrying a triple bond at position 1.
wikipedia: 1-Decyne is the organic compound with the formula C8H17C≡CH.  It is a terminal alkyne. A colorless liquid, 1-decyne is used as a model substrate when evaluating methodology in organic synthesis.  It participates in a number of classical reactions including Suzuki-Miyaura couplings, Sonogashira couplings, Huisgen cycloadditions, and borylations.
Under the catalysis of platinum, it reacts with hydrogen to produce decane.
SMILES: O=C1c2c3N[C@H]4C#CC=CC#C[C@H]5[C@]6(c3cc(c2C(=O)c7c1c(O)ccc7O)O)O[C@@]46[C@H](C(C(=O)O)=C5OC)C
InChIKey: AFMYMMXSQGUCBK-NIHMTDANSA-N
Theoretical properties:
molecular_formula: C30H19NO9
molecular_weight: 537.5 g/mol
exact_mass: 537.10598118 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 2
heavy_atom_count: 40
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C/1Nc2cc(C(=O)OC)ccc2\C1=C(\Nc3ccc(N(C(=O)CN4CCN(C)CC4)C)cc3)/c5ccccc5
InChIKey: XZXHXSATPCNXJR-ZIADKAODSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of oxindoles that is a kinase inhibitor used (in the form of its ethylsulfonate salt) for the treatment of idiopathic pulmonary fibrosis and cancer.
chembl: NINTEDANIB is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Capnellene
SMILES: C1(=C)[C@@H]2[C@@H]3[C@](CCC3(C)C)(C)C[C@@H]2CC1
InChIKey: YZTNUNFLAAHBMK-ABHRYQDASA-N
Synonyms: Capnellene, (-)-Capnellene, SG3NV38D3K, 68349-51-9, DTXSID601029730, 1H-Cyclopenta(a)pentalene, decahydro-3,3,7a-trimethyl-4-methylene-, (3aS,3bS,6aS,7aS)-, RefChem:123280, DTXCID301514930, Capnellene [MI], UNII-SG3NV38D3K, delta-9(12)-capnellene, CHEBI:192742, AKOS024322148, (3aS,3bS,6aS,7aS)-3,3,7a-trimethyl-4-methylenedecahydro-1H-cyclopenta[a]pentalene, (3aS,3bS,6aS,7aS)-3,3,7a-trimethyl-4-methylidenedecahydro-1H-cyclopenta[a]pentalene
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Capnellene is a sesquiterpene.
wikipedia: Capnellene is a naturally occurring tricyclic hydrocarbon derived from Capnella imbricata, a species of soft coral found in Indonesia. Since the 1970s, capnellene has been targeted for synthesis by numerous investigators due to its stereochemistry, functionality, and the interesting geometry of the carbon skeleton. Many alcohol derivatives of capnellene have demonstrated potential as a chemotherapeutic agent with antibacterial, anti-inflammatory and anti-tumor properties.