JAZL/ChemGist-CHON huggingface dataset:
Compound: Vicine
SMILES: O=c1nc([nH]c(c1O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)N)N
InChIKey: KGNGTSCIQCLKEH-SYCVNHKBSA-N
Synonyms: Vicine, 152-93-2, COL14PJW3X, NSC-95092, DTXSID80876124, 2,4-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-6-one, 2,4-diamino-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1H-pyrimidin-6-one, RefChem:194207, DTXCID001014236, 2,6-diamino-4,5-dihydroxypyrimidine 5-(beta-D-glucopyranoside), 205-809-4, Vicioside, 2,6-Diamino-5-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrimidin-4(1H)-one, 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-4(1H)-pyrimidinone, 2,6-Diamino-5-(beta-D-glucopyranosyloxy)-(1H)-pyrimidin-4-one, C08437, Vicine (van), Divicine, 5-beta-D-glucopyranoside (VAN), C10H16N4O7, UNII-COL14PJW3X, Vicine (Standard), 4(1H)-Pyrimidinone, 2,6-diamino-5-(ss-D-glucopyranosyloxy)-; Vicine (6CI,7CI,8CI); 2,6-Diamino-5-(ss-D-glucopyranosyloxy)-4(1H)-pyrimidinone; Divicine ss-D-glucopyranoside; NSC 95092; Vicioside, EINECS 205-809-4, CID 91446, MFCD00270447, NSC 95092, Glucopyranoside, divicine-5, beta-D-, VICINE [MI], SureCN627098, Vicine, analytical standard, DIVICINE 5-GLUCOSIDE, 2,6-diamino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-pyrimidin-4-one, SCHEMBL627098, CHEBI:9976, orb1299166, orb3139528, SCHEMBL1703852, SCHEMBL21772181, HY-N2093R, DIVICINE-.BETA.-GLUCOSIDE, AAA15293, HY-N2093, MSK165187, AKOS037515256, EBC-617316, 2,6-diamino-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1,4-dihydropyrimidin-4-one, DA-78881, MS-24389, CS-0018598, E80552, Q5961382, 2,6-diamino-5-(beta-d-glucopyranosyloxy)-4-pyrimidinone, 2,6-diamino-4-hydroxy-5-pyrimidinyl beta-d-glucopyranoside, 4(1H)-Pyrimidinone, 2,6-diamino-5-(beta-D-glucopyranosyloxy)-, 2,6-DIAMINO-5-(.BETA.-D-GLUCOPYRANOSYLOXY)-4(1H)-PYRIMIDINONE, 6-Amino-4-hydroxy-2-imino-1,2-dihydropyrimidin-5-yl beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C10H16N4O7
molecular_weight: 304.26 g/mol
exact_mass: 304.10189886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 193 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Vicine is a glycoside.
wikipedia: Vicine is an alkaloid glycoside found mainly in fava beans, which are also called broad beans (Vicia faba). Vicine is toxic in individuals who have a hereditary loss of the enzyme glucose-6-phosphate dehydrogenase. It causes haemolytic anaemia, called favism. The formation of vicine in Vicia faba has been studied, but this natural formation has not yet been found.
SMILES: OC/C(=C/CNc1ncnc2c1[nH]cn2)/C
InChIKey: UZKQTCBAMSWPJD-FARCUNLSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: The <i>trans</i>-isomer of zeatin.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCCCCC/C=C/C/C=C/C/C=C/CCCCC
InChIKey: HOBAELRKJCKHQD-YHTMAJSVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An icosatrienoic acid having three <i>cis</i> double bonds at positions 8, 11 and 14.
SMILES: O=C(O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChIKey: HOBAELRKJCKHQD-QNEBEIHSSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An icosatrienoic acid having three <i>cis</i> double bonds at positions 8, 11 and 14.
chembl: DIHOMO-GAMMA-LINOLENIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=C(O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChIKey: JIWBIWFOSCKQMA-LTKCOYKYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An octadecatetraenoic acid having four double bonds located at positions 6, 9, 12 and 15 (the <i>all</i>-<i>cis</i>-isomer). It has been isolated from <em>Lithospermum officinale</em> and fish oils.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Tritiated water
SMILES: O([3H])[3H]
InChIKey: XLYOFNOQVPJJNP-PWCQTSIFSA-N
Synonyms: Tritiated water, Tritium oxide, Water, tritiated, Heavy water (T2O), 14940-65-9, Tritiotope, RefChem:192203, Water-t2, ditritium oxide, superheavy water, HSDB 8189, ueberscheweres Wasser, ((3)H2)water, (~3~H_2_)Water, SCHEMBL57023, WATER, [3H], CHEMBL2105800, CHEBI:29374, DTXSID80894747, Q424236, 3H
Theoretical properties:
molecular_formula: H2O
molecular_weight: 22.031 g/mol
exact_mass: 22.027013182 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 1
topological_polar_surface_area: 1 Å²
isotope_atom_count: 2
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 101.51 °C
melting_point: 4.48 °C
density: 1.2138 g/cu cm at 25 °C
vapor_pressure: Liquid vapor pressure: 2.64 kPa at 25 °C
Descriptions:
pubchem: Ditritium oxide is a tritiated compound and a water.
chembl: TRITIATED WATER is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Tritiated water is a radioactive form of water in which the usual protium atoms are replaced with tritium atoms. In its pure form it may be called tritium oxide (T2O or 3H2O) or super-heavy water. Pure T2O is a colorless liquid, and it is corrosive due to self-radiolysis. Diluted, tritiated water is mainly H2O plus some HTO (3HOH).  It is also used as a tracer for water transport studies in life-science research.  Furthermore, since it naturally occurs in minute quantities, it can be used to determine the age of various water-based liquids, such as vintage wines.
The name super-heavy water helps distinguish the tritiated material from heavy water, which contains deuterium instead.
SMILES: O(c1c(O)ccc(c1)/C=C/CO)C
InChIKey: JMFRWRFFLBVWSI-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A phenylpropanoid that is one of the main monolignols, produced by the reduction of the carboxy functional group in cinnamic acid and the addition of a hydroxy and a methoxy substituent to the aromatic ring.
chembl: CONIFERYL ALCOHOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Lopac-M-9020
SMILES: N([C@]1(C([C@H]2CC[C@@H]1C2)(C)C)C)C
InChIKey: IMYZQPCYWPFTAG-IQJOONFLSA-N
Synonyms: Lopac-M-9020, 2(R)-MECAMYLAMINE, SCHEMBL308575, CHEMBL1398031, BDBM50369323, NCGC00015703-01
Theoretical properties:
molecular_formula: C11H21N
molecular_weight: 167.29 g/mol
exact_mass: 167.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 2(R)-MECAMYLAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Di-tert-butyl peroxide
SMILES: O(OC(C)(C)C)C(C)(C)C
InChIKey: LSXWFXONGKSEMY-UHFFFAOYSA-N
Synonyms: Di-tert-butyl peroxide, 110-05-4, tert-Butyl peroxide, t-Butyl peroxide, DTBP, Trigonox B, Cadox TBP, Cadox, Kayabutyl D, Perbutyl D, Interox DTB, tert-Butylperoxide, Peroxide, bis(1,1-dimethylethyl), Bis(tert-butyl) peroxide, Di-tert-butylperoxid, Di-tert-butyl peroxyde, Peroxyde de butyle tertiaire, Bis(t-butyl)peroxide, Di-tert-Butyl hydroperoxide, Perossido di butile terziario, Bis(1,1-dimethylethyl) peroxide, di-t butyl peroxide, BIS(1,1-DIMETHYLETHYL)PEROXIDE, DTXSID2024955, M7ZJ88F4R1, NSC-673, DTXCID704955, TBHP compound, RefChem:132520, 203-733-6, Di-t-butyl peroxide, 2-(tert-Butylperoxy)-2-methylpropane, 2-tert-butylperoxy-2-methylpropane, di-tert-butylperoxide, NSC 673, MFCD00008803, Di-tertiary-butyl peroxide, (Tributyl)peroxide, CAS-110-05-4, Di-tert-butylperoxid [German], ditert-butyl peroxide, CCRIS 4613, di(t-butyl) peroxide, Di-tert-butyl peroxyde [Dutch], HSDB 1326, 2-tert-butylperoxy-2-methyl-propane, EINECS 203-733-6, Peroxyde de butyle tertiaire [French], Perossido di butile terziario [Italian], UNII-M7ZJ88F4R1, t-butylperoxide, tBuOOtBu, Di-t-butylperoxide, di-tertbutylperoxide, ditert.butylperoxide, di-tertbutyl peroxide, di-tert.butyl peroxide, di-tertiarybutylperoxide, ditertiary butylperoxide, ditertiarybutyl peroxide, Peroxide, tert-butyl-, di(tert.-butyl)peroxide, di(tert.butyl) peroxide, di-tert.-butyl peroxide, di-tertiary butylperoxide, ditertiary butyl peroxide, (tert-C4H9O)2, di-tertiary butyl peroxide, DTBP [MI], Peroxide, bis-tert-butyl-, EC 203-733-6, SCHEMBL14861, NSC673, SCHEMBL9239345, CHEMBL1558599, (CH3)3CO-OC(CH3)3, Tox21_201461, Tox21_300099, AKOS015902599, 2-(tert-Butylperoxy)-2-methylpropane #, NCGC00091801-01, NCGC00091801-02, NCGC00091801-03, NCGC00254065-01, NCGC00259012-01, tert-Butyl peroxide (Luperox DI), 97%, Luperox(R) DI, tert-Butyl peroxide, 98%, D3411, NS00006093, BIS(1,1-DIMETHYLETHYL)PEROXIDE [HSDB], Q413043, t-butyl peroxide bis(1,1-di-methylethyl)peroxide, WLN: 1X1 & 1 & OOX1 & 1 & 1, F0001-0215
Theoretical properties:
molecular_formula: C8H18O2
molecular_weight: 146.23 g/mol
exact_mass: 146.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Clear, water-white liquid
color: Clear, water-white liquid
boiling_point: 232 °F at 760 mmHg (NTP, 1992)
melting_point: -40 °F (NTP, 1992)
density: 0.704 at 68 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: 65 °F (NTP, 1992)
vapor_pressure: 19.51 mmHg at 68 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Di-tert-butyl peroxide or DTBP is an organic compound consisting of a peroxide group bonded to two tert-butyl groups. It is one of the most stable organic peroxides, due to the tert-butyl groups being bulky. It is a colorless liquid.
Compound: Diphenyl oxalate
SMILES: O=C(Oc1ccccc1)C(=O)Oc2ccccc2
InChIKey: ULOZDEVJRTYKFE-UHFFFAOYSA-N
Synonyms: Diphenyl oxalate, RefChem:588835, 678-315-3, 3155-16-6, Oxalic Acid Diphenyl Ester, Ethanedioic acid, diphenyl ester, OXALIC ACID, DIPHENYL ESTER, MFCD00059682, diphenyl ethanedioate, 1,2-Diphenyl ethanedioate, 7BB9D5HPC2, CHEMBL1812849, NSC-400575, NSC 400575, BRN 1881259, WLN: ROVVOR, DIPHENYL ETHANEDIOAT, UNII-7BB9D5HPC2, SCHEMBL43364, 4-06-00-00621 (Beilstein Handbook Reference), DTXSID50185452, BDBM50350314, NSC400575, STL301834, AKOS016370360, AS-58829, FO167086, SY054200, CS-0205159, O0111, D91801, F635519, Q384334, InChI=1/C14H10O4/c15-13(17-11-7-3-1-4-8-11)14(16)18-12-9-5-2-6-10-12/h1-10
Theoretical properties:
molecular_formula: C14H10O4
molecular_weight: 242.23 g/mol
exact_mass: 242.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DIPHENYL ETHANEDIOAT is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diphenyl oxalate (trademark name Cyalume) is a solid whose oxidation products are responsible for the chemiluminescence in a glowstick. This chemical is the double ester of phenol with oxalic acid. Upon reaction with hydrogen peroxide, 1,2-dioxetanedione is formed, along with release of the two phenols. The dioxetanedione then reacts with a dye molecule, decomposing to form carbon dioxide and leaving the dye in an excited state. As the dye relaxes back to its unexcited state, it releases a photon of visible light.

The reaction rate is pH dependent, and slightly alkaline conditions, achieved by adding a weak base, such as sodium salicylate, give a faster reaction and therefore produce brighter light.
The 2,4,6-trichlorophenol ester is a solid and thus easier to handle. Furthermore, since trichlorophenolate is the better leaving group, the reaction will proceed faster, again producing brighter light, as compared to the phenol ester.
The following colors can be produced by using different dyes:
Compound: Homogentisic acid
SMILES: O=C(O)Cc1c(O)ccc(c1)O
InChIKey: IGMNYECMUMZDDF-UHFFFAOYSA-N
Synonyms: Homogentisic acid, 451-13-8, 2,5-Dihydroxyphenylacetic acid, 2-(2,5-dihydroxyphenyl)acetic acid, Alcapton, Homogentisinic acid, Homogentisate acid, homogentisate, 2,5-Dihydroxybenzeneacetic acid, 2,5-Dihydroxy-alpha-toluic acid, Benzeneacetic acid, 2,5-dihydroxy-, 2,5-Dihydroxyphenylacetate, NP8UE6VF08, NSC-88940, DTXSID1060005, CHEBI:44747, CHEBI:16169, Acid, Homogentisic, RefChem:788461, DTXCID6040375, 207-192-7, (2,5-Dihydroxyphenyl)acetic acid, MFCD00004324, 2,5-DHPOP, Acetic acid, (2,5-dihydroxyphenyl)-, BRN 2692860, 2-(3,6-DIHYDROXYPHENYL)ACETIC ACID, 2,5-Dihydroxy-.alpha.-toluic acid, 71694-00-3, 2,5-dihydroxy-benzeneacetic acid, Melanic acid, EINECS 207-192-7, NSC 88940, UNII-NP8UE6VF08, Homogentisinate, 1ajp, 4aq6, 2,5-Dihydroxy-a-toluate, bmse000200, Homogentisic acid (Standard), 2,5-Dihydroxy-alpha-toluate, 2,5-Dihydroxy-benzeneacetate, 4-10-00-01506 (Beilstein Handbook Reference), 2,5-Dihydroxy-a-toluic acid, Homogentisic acid, crystalline, SCHEMBL155333, HOMOGENTISIC ACID [MI], (2,5-dihydroxyphenyl)-Acetate, orb1297717, Benzeneacetic acid,5-dihydroxy-, SCHEMBL29354171, Acetic acid,5-dihydroxyphenyl)-, 2-(2,5-dihydroxyphenyl)aceticacid, (2,5-dihydroxyphenyl)-Acetic acid, MSK40047, NSC88940, RYB46848, s9352, Homogentisic acid, analytical standard, AKOS004910342, DB08327, EBC-616850, FH23844, HY-113283R, AS-19326, SY051598, DB-020087, HY-113283, CS-0059508, D1050, NS00015132, ST50406743, C00544, T70932, Q416054, 5A20D3D5-DF92-400D-AB62-07CC3E7DBFBB, HQ9, InChI=1/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12
Theoretical properties:
molecular_formula: C8H8O4
molecular_weight: 168.15 g/mol
exact_mass: 168.04225873 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 153 °C
solubility: 850 mg/mL at 25 °C
vapor_pressure: 0.00000082 [mmHg]
Descriptions:
pubchem: Homogentisic acid is a dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has a role as a plant metabolite and a human metabolite. It is a member of hydroquinones and a dihydroxyphenylacetic acid. It is functionally related to a phenylacetic acid. It is a conjugate acid of a homogentisate.
chebi: A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions.
wikipedia: Homogentisic acid (2,5-dihydroxyphenylacetic acid) is a phenolic acid usually found in Arbutus unedo (strawberry-tree) honey. It is also present in the bacterial plant pathogen Xanthomonas campestris pv. phaseoli as well as in the yeast Yarrowia lipolytica where it is associated with the production of brown pigments. It is oxidatively dimerised to form hipposudoric acid, one of the main constituents of the 'blood sweat' of hippopotamuses.
It is less commonly known as melanic acid, the name chosen by William Prout.
Compound: 2,2-DIMETHYLBUTANE
SMILES: C(CC)(C)(C)C
InChIKey: HNRMPXKDFBEGFZ-UHFFFAOYSA-N
Synonyms: 2,2-DIMETHYLBUTANE, Neohexane, 75-83-2, Butane, 2,2-dimethyl-, DTXSID4025111, 2,2-Dimethyl-butane, 07L56L3MP2, NSC-74126, DTXCID405111, RefChem:1059134, 200-906-8, MFCD00009321, HSDB 75, CCRIS 6019, EINECS 200-906-8, NSC 74126, UNII-07L56L3MP2, AI3-16043, Butane,2-dimethyl-, ,2-DIMETHYLBUTANE, SCHEMBL10975, SCHEMBL19736, SCHEMBL22536, SCHEMBL22537, SCHEMBL83309, 2,2-Dimethylbutane, 99%, (CH3)3CCH2CH3, SCHEMBL143475, SCHEMBL156010, SCHEMBL334047, SCHEMBL346801, SCHEMBL438901, BUTANE,2,2-DIMETHYL-, DIMETHYLBUTANE, 2,2-, CHEMBL142735, SCHEMBL1006702, SCHEMBL1193342, SCHEMBL1398293, SCHEMBL1398602, SCHEMBL1936538, SCHEMBL5870330, SCHEMBL9420309, SCHEMBL17104412, 2,2-DIMETHYLBUTANE [HSDB], NSC74126, Tox21_200358, WLN: 2X1&1&1, AKOS024438081, 2,2-Dimethylbutane, analytical standard, CAS-75-83-2, NCGC00091659-01, NCGC00091659-02, NCGC00257912-01, 2,2-Dimethylbutane, >=99.0% (GC), FD166931, DB-055991, D0689, NS00001089, D-3215, D89700, F094737, Q209136, InChI=1/C6H14/c1-5-6(2,3)4/h5H2,1-4H
Theoretical properties:
molecular_formula: C6H14
molecular_weight: 86.18 g/mol
exact_mass: 86.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 6
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
boiling_point: 121.5 °F at 760 mmHg (NTP, 1992)
melting_point: -148 °F (NTP, 1992)
density: 0.649 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: less than 1 mg/mL at 72 °F (NTP, 1992)
flash_point: -54 °F (NTP, 1992)
vapor_pressure: 274 mmHg at 70 °F ; 400 mmHg at 87.8 °F (NTP, 1992)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,2-Dimethylbutane, trivially known as neohexane at William Odling's 1876 suggestion, is an organic compound with formula C6H14 or (H3C-)3-C-CH2-CH3. It is therefore an alkane, indeed the most compact and  branched of the hexane isomers — the only one with a quaternary carbon and a butane (C4) backbone.
Compound: Rifaximin (Xifaxan)
SMILES: O=C1Nc2c(O)c3c(O)c(c4O[C@@](C(c4c3c5c2n6c(cc(C)cc6)n5)=O)(OC=C[C@H](OC)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C1C)C)O)C)O)C)OC(=O)C)C)C)C
InChIKey: NZCRJKRKKOLAOJ-IIBMFGDOSA-N
Synonyms: Rifaximin (Xifaxan), SMR000466324, MFCD00864973, MLS000759430, MLS001424186, MLS003882589, CHEMBL1467058, HMS2051D18, HMS2232N07, CCG-101048, NC00298, SY103567, SBI-0206751.P001, SR-01000759340, SR-01000759340-4
Theoretical properties:
molecular_formula: C43H51N3O11
molecular_weight: 785.9 g/mol
exact_mass: 785.35235945 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 3
heavy_atom_count: 57
topological_polar_surface_area: 198 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A semisynthetic member of the class of rifamycins and non-systemic gastrointestinal site-specific broad spectrum antibiotic. Used in the treatment of traveller's diarrhoea, hepatic encephalopathy and irritable bowel syndrome.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Rifaximin is a non-absorbable, broad-spectrum antibiotic mainly used to treat travelers' diarrhea. It is based on the rifamycin antibiotics family. Since its approval in Italy in 1987, it has been licensed in more than 30 countries for the treatment of a variety of non-infectious gastrointestinal diseases like irritable bowel syndrome and hepatic encephalopathy. It acts by inhibiting RNA synthesis in susceptible bacteria by binding to the RNA polymerase enzyme. This binding blocks translocation, which stops transcription. It was developed by Salix Pharmaceuticals.
Compound: Norbuprenorphine
SMILES: O1c2c(O)ccc3c2[C@@]45[C@@H]1[C@]6(OC)[C@@H]([C@](O)(C(C)(C)C)C)C[C@@]4([C@H](NCC5)C3)CC6
InChIKey: YOYLLRBMGQRFTN-IOMBULRVSA-N
Synonyms: Norbuprenorphine, 78715-23-8, Des(cyclopropylmethyl)buprenorphine, DTXSID60891436, 7E53B4O073, RefChem:166559, DTXCID501030550, CHEBI:172315, (1S,2S,6R,14R,15R,16R)-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol, 6,14-Ethenomorphinan-7-methanol, alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphaS,5alpha,7alpha)-, (2S)-2-(4,5alpha-Epoxy-3-hydroxy-6-methoxy-6alpha,14-ethano-14alpha-morphinan-7alpha-yl)-3,3-dimethylbutan-2-ol (Norbuprenorphine), Norbuprenorphine (1.0 mg/mL in Methanol), UNII-7E53B4O073, Epitope ID:2270796, CHEMBL1743323, SCHEMBL14408877, Norbuprenorphine, 1mg/ml in Methanol, Norbuprenorphine 0.1 mg/ml in Methanol, Norbuprenorphine 1.0 mg/ml in Methanol, Norbuprenorphine, 0.1mg/ml in Methanol, BUPRENORPHINE HYDROCHLORIDE IMPURITY B, BUPRENORPHINE IMPURITY B [EP IMPURITY], Q63396332, BUPRENORPHINE HYDROCHLORIDE IMPURITY B [EP IMPURITY], (18R)-18-[(2S)-2-Hydroxy-3,3-dimethylbutan-2-yl]-6-methoxy-5alpha,6beta,14beta-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-3-ol, (2S)-2-(4,5alpha-epoxy-3-hydroxy-6-methoxy-6alpha,14-ethano-14alpha-morphinan-7alpha-yl)-3,3-dimethylbutan-2-ol, (alphaS,5alpha,7alpha)-alpha-(1,1-Dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-6,14-ethenomorphinan-7-methanol, 6,14-ethenomorphinan-3-ol, 4,5-epoxy-18,19-dihydro-18-[(1S)-1-hydroxy-1,2,2-trimethylpropyl]-6-methoxy-, (5alpha,6beta,14beta,18R)-, 6,14-Ethenomorphinan-7-methanol, alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, (alphaS,5alpha,7alpha)- (9CI), 6,14-Ethenomorphinan-7-methanol, alpha-(1,1-dimethylethyl)-4,5-epoxy-18,19-dihydro-3-hydroxy-6-methoxy-alpha-methyl-, [5alpha,7alpha(S)]-
Theoretical properties:
molecular_formula: C25H35NO4
molecular_weight: 413.5 g/mol
exact_mass: 413.25660860 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 30
topological_polar_surface_area: 71 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norbuprenorphine is a member of phenanthrenes.
chembl: NORBUPRENORPHINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: Norbuprenorphine is a major active metabolite of the opioid modulator buprenorphine. It is a μ-opioid, δ-opioid, and nociceptin receptor full agonist, and a κ-opioid receptor partial agonist. In rats, unlike buprenorphine, norbuprenorphine produces marked respiratory depression but with very little antinociceptive effect. In explanation of these properties, norbuprenorphine has been found to be a high affinity P-glycoprotein substrate, and in accordance, shows very limited blood-brain-barrier penetration.
Compound: Biguanide
SMILES: N=C(NC(=N)N)N
InChIKey: XNCOSPRUTUOJCJ-UHFFFAOYSA-N
Synonyms: Biguanide, 56-03-1, Guanylguanidine, 1,2,3-triimidodicarbonic diamide, H2N-C(=NH)-NH-C(=NH)-NH2, CHEBI:3095, DTXSID7074664, RefChem:119783, Biguanide Antidiabetic Agent, DTXCID7042011, 1,2,3-triimidodicarbonic diamide;biguanide, 200-251-8, AI3-52571, BIGUANIDE [MI], BIGUANIDE [WHO-DD], DIGUANIDE, DURAPLUS, EINECS 200-251-8, FB4Q52I9K2, GUANIDINE, (AMINOIMINOMETHYL)-, Imidodicarbonimidic diamide, ISOBIGUANIDE, UNII-FB4Q52I9K2, 1-(diaminomethylidene)guanidine, HBIG, Triimidodicarbonic diamide, AKOS006273502, AKOS015894538, DB13100, HY-121006, CS-0078925, C07672, F554579, 4911-98-2
Theoretical properties:
molecular_formula: C2H7N5
molecular_weight: 101.11 g/mol
exact_mass: 101.07014524 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Biguanide is a member of guanidines.
chembl: BIGUANIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Biguanide () is the organic compound with the formula HN(C(NH)NH2)2.  It is a colorless solid that dissolves in water to give a highly basic solution.  These solutions slowly hydrolyse to ammonia and urea.