JAZL/ChemGist-CHON huggingface dataset:
Compound: Ethylenediurea
SMILES: O=C(NCCNC(=O)N)N
InChIKey: ZUTJDJAXWKOOOI-UHFFFAOYSA-N
Synonyms: Ethylenediurea, 1852-14-8, Monoethylene diurea, 1,1'-Ethylenebisurea, Urea, N,N''-1,2-ethanediylbis-, 1,2-Ethanediamine, N,N'-bis(aminocarbonyl)-, SF5V93Q59N, N,N''-1,2-Ethanediylbis[urea], NSC-47006, N,N''-1,2-Ethanediylbis(urea), RefChem:1090211, 217-441-1, 2-(carbamoylamino)ethylurea, 1,1'-Ethylenediurea, N-(2-[(Aminocarbonyl)amino]ethyl)urea, Ethanediurea, Monoethylenediurea, Urea, 1,1'-ethylenedi-, N,N''-1,2-Ethanediylbisurea, EINECS 217-441-1, NSC 47006, BRN 1706969, [2-(carbamoylamino)ethyl]urea, AI3-61328, NSC47006, Urea,1'-ethylenedi-, 1,2-DIUREIDOETHANE, UNII-SF5V93Q59N, 4-04-00-01222 (Beilstein Handbook Reference), SCHEMBL175234, N,N'-Ethane-1,2-diyldiurea, 1, N,N'-bis(aminocarbonyl)-, Urea,N''-1,2-ethanediylbis-, 1,1'-(1,2-Ethanediyl)diurea, 1,1'-(Ethane-1,2-diyl)diurea, AKOS001015790, NS00026072, Q5404476
Theoretical properties:
molecular_formula: C4H10N4O2
molecular_weight: 146.15 g/mol
exact_mass: 146.08037557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ethanimine
SMILES: N=CC
InChIKey: MPAYEWNVIPXRDP-UHFFFAOYSA-N
Synonyms: Ethanimine, 20729-41-3, DTXSID20865279, RefChem:1084427, DTXCID30813706, Acetaldimine, CH3CH=NH, (1Z)-ethanimine, SCHEMBL33248, SCHEMBL313863, SCHEMBL523345, SCHEMBL607379, SCHEMBL1974533, SCHEMBL4580233, SCHEMBL6952085, NS00123532, Q5403008
Theoretical properties:
molecular_formula: C2H5N
molecular_weight: 43.07 g/mol
exact_mass: 43.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 23.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ethanimine is an organonitrogen compound classified as an imine. It is formed by reacting acetaldehyde and ammonia, but rapidly polymerizes to acetaldehyde ammonia trimer.
It has two tautomers: ethanimine, an imine, and ethenamine or aminoethylene, an amine. Ethanimine has two hydrogens on the carbon, while ethenamine has two on the nitrogen atom.
Compound: Eleutheroside D
SMILES: O1[C@@H](Oc2c(OC)cc([C@H]3OC[C@@H]4[C@@H]3CO[C@@H]4c5cc(OC)c(O[C@@H]6O[C@@H]([C@@H](O)[C@@H]([C@H]6O)O)CO)c(c5)OC)cc2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: FFDULTAFAQRACT-LHJOJEKWSA-N
Synonyms: Eleutheroside D, 79484-75-6, Eleutheroside D:1-epimer, UNII-WVS8LR64R4, WVS8LR64R4, Eleutheroside D:1-epimer (constituent of eleuthero) [DSC], 4-((1S,3aR,4S,6aS)-4-(4-(beta-D-Glucopyranosyloxy)-3,5-dimethoxyphenyl)tetrahydro-1H,3H-furo(3,4-C)furan-1-yl)-2,6-dimethoxyphenyl beta-D-glucopyranoside, 4-((1S,3AR,4S,6AS)-4-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,5-DIMETHOXYPHENYL)TETRAHYDRO-1H,3H-FURO(3,4-C)FURAN-1-YL)-2,6-DIMETHOXYPHENYL .BETA.-D-GLUCOPYRANOSIDE, RefChem:136488, ELEUTHEROSIDE D:1-EPIMER (CONSTITUENT OF ELEUTHERO), (2R,3R,4S,5S,6R)-2-(4-(6-(3,5-dimethoxy-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[4-[6-[3,5-dimethoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, [(1S,3aR,4S,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-beta-D-glucopyranoside, Eleutheroside D?, orb1684453, orb1689937, SCHEMBL21726603, DTXSID001030486, HY-N4147, AKOS030530171, DA-63152, CS-0032225, [(1S,3aR,4S,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene) bis-|A-D-glucopyranoside, [(1S,3aR,4S,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxy-4,1-phenylene)bis-beta-D-glucopyranoside
Theoretical properties:
molecular_formula: C34H46O18
molecular_weight: 742.7 g/mol
exact_mass: 742.26841461 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 12
heavy_atom_count: 52
topological_polar_surface_area: 254 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Eleutherosides are a diverse group of chemical compounds that were isolated from roots of the herb Eleutherococcus senticosus which is commercially offered mostly as extracts. Eleutheroside A is a saponin and sterol glycoside while other eleutherosides, such as eleutheroside B (syringin), are phenyl propanoid glycosides. They serve as marker compounds for the Thin layer chromatography identification of  Eleutherococcus senticosus herbal preparations and  dietary supplements.
Eleutheroside E is an optical isomer of acanthoside D, which is one of the glycosides isolated from the cluster-flowering acanthopanax and represents the di-β-D-glucoside of (−)-syringaresinol.

Eleutheroside E appears to be a glycoside of syringaresinol.
Compound: AMMONIUM CARBAMATE
SMILES: O=C([O-])N.[NH4+]
InChIKey: BVCZEBOGSOYJJT-UHFFFAOYSA-N
Synonyms: AMMONIUM CARBAMATE, 1111-78-0, Ammonium aminoformate, Carbamic acid, monoammonium salt, Anhydride of ammonium carbonate, Carbamic acid, ammonium salt, I2W9615SWP, DTXSID9027360, DTXCID107360, RefChem:557675, carbamic acid, ammonia salt, 214-185-2, azanium;carbamate, Carbamic acid ammonium salt, MFCD00013010, Carbamic acid ammoniate, UNII-I2W9615SWP, HSDB 485, EC 214-185-2, EINECS 214-185-2, Carbamic acid, ammonium salt (1:1), (N H4) C O2 N H2, Tox21_302509, AKOS015904340, NCGC00256720-01, CAS-1111-78-0, DB-253783, NS00081570
Theoretical properties:
molecular_formula: CH6N2O2
molecular_weight: 78.071 g/mol
exact_mass: 78.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 67.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
physical_state: COLORLESS, RHOMBIC CRYSTALS
color: COLORLESS, RHOMBIC CRYSTALS
odor: AMMONIA ODOR
boiling_point: Sublimes 140 °F (USCG, 1999)
melting_point: 60 °C SUBLIMES
solubility: VERY SOL IN COLD WATER & AMMONIUM HYDROXIDE; SLIGHTLY SOL IN ALC; INSOL IN ACETONE.
vapor_pressure: 31 kilopascal (kPa) at 40 °C at which dissociation begins.
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ammonium carbamate is a chemical compound with the formula [NH4][H2NCO2] consisting of ammonium cation NH+4 and carbamate anion NH2COO−. It is a white solid that is extremely soluble in water, less so in alcohol. Ammonium carbamate can be formed by the reaction of ammonia NH3 with carbon dioxide CO2, and will slowly decompose to those gases at ordinary temperatures and pressures. It is an intermediate in the industrial synthesis of urea (NH2)2CO, an important fertilizer.
Compound: 2,3-DIMETHYL-1,3-BUTADIENE
SMILES: C(C(=C)C)(=C)C
InChIKey: SDJHPPZKZZWAKF-UHFFFAOYSA-N
Synonyms: 2,3-DIMETHYL-1,3-BUTADIENE, 513-81-5, Biisopropenyl, Diisopropenyl, 2,3-Dimethylbutadiene, 1,3-Butadiene, 2,3-dimethyl-, 61TUU25HCO, NSC-8656, RefChem:81809, 2,3-DM-B, 208-172-0, 2,3-Dimethylbuta-1,3-diene, 2,3-Dimethylenebutane, MFCD00008595, 2,3-dimethyl-buta-1,3-diene, 2 3-DIMETHYL-1 3-BUTADIENE-D10  98 ATOM, 151832-72-3, 2,3-Dimethyl-1,3-butadiene-d10, 25034-65-5, NSC 8656, EINECS 208-172-0, UNII-61TUU25HCO, 2,3-diene, 2,3-dimethyl butadiene, SCHEMBL23446, SCHEMBL796550, SCHEMBL833011, SCHEMBL5687894, DTXSID2022046, SCHEMBL14814459, SCHEMBL16859976, NSC8656, CH2=C(CH3)C(CH3)=CH2, 2,3-DIMETHYLBUTA-1,2-DIENE, AKOS015966171, FD166678, 2,3-DIMETHYL-1,3-BUTADIENE [MI], D1148, NS00032265, EN300-77977, F14891, 2,3-Dimethyl-1,3-butadiene, analytical standard, 2,3-Dimethyl-1,3-butadiene (stabilized with BHT), 2,3-Dimethyl-1,3-butadiene - Stabilized with BHT, Q3597985, InChI=1/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H, .BETA.,.GAMMA.-DIMETHYL-.DELTA.-.ALPHA.,.GAMMA.-BUTADIENE, 2,3-Dimethyl-1,3-butadiene, contains 100 ppm BHT as stabilizer, 2,3-Dimethyl-1,3-butadiene, 98%, contains 100 ppm BHT as stabilizer
Theoretical properties:
molecular_formula: C6H10
molecular_weight: 82.14 g/mol
exact_mass: 82.078250319 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:
vapor_pressure: 152.0 [mmHg]
Descriptions:
wikipedia: Dimethylbutadiene, formally referred to as 2,3-dimethyl-1,3-butadiene, is an organic compound with the formula (CH3)2C4H4. It is colorless liquid which served an important role in the early history of synthetic rubber. It is now a specialty reagent.
Compound: Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
SMILES: O=C(OC(CO)CO)C(O)CCCCCCCCCCCCCCCC
InChIKey: YIDBZTKQBSDQDX-UHFFFAOYSA-N
Synonyms: Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol, 1323-42-8, Glyceryl hydroxystearate, UJ6CAW9YNV, Stearic acid, hydroxy-, monoester with glycerol, Hydroxyoctadecanoic acid, monoester with glycerol, EINECS 215-355-9, Hydroxystearic acid, monoester with glycerol, RefChem:663534, glyceryl monohydroxy stearate, DTXSID9051666, DTXSID701062167, GLYCERYL HYDROXYSTEARATE [INCI], HYDROXYSTEARIC ACID MONOESTER WITH GLYCEROL, 104365-63-1, 215-355-9, 1,3-dihydroxypropan-2-yl 2-hydroxyoctadecanoate, UNII-UJ6CAW9YNV, glyceryl monohydroxystearate, SCHEMBL228284, YIDBZTKQBSDQDX-UHFFFAOYSA-N, NS00013701, Hydroxyoctadecanoic acid, monoester with glycerol;Octadecanoic acid, hydroxy-, monoester with 1,2,3-propanetriol
Theoretical properties:
molecular_formula: C21H42O5
molecular_weight: 374.6 g/mol
exact_mass: 374.30322444 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 20
heavy_atom_count: 26
topological_polar_surface_area: 87 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Glyceryl hydroxystearate, also known as glyceryl monohydroxystearate (GMHS), is an organic chemical compound with the molecular formula C21H42O5. It is a whitish- or pale yellow-colored powder found in a variety of cosmetics and skin-care products.
Compound: S1RA
SMILES: O1CCN(CCOc2nn(-c3cc4c(cccc4)cc3)c(c2)C)CC1
InChIKey: DGPGXHRHNRYVDH-UHFFFAOYSA-N
Synonyms: S1RA, 878141-96-9, E-52862, ZW18DSD1H4, 4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine, API-001, DTXSID901022521, 4-(2-(5-Methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yloxy) ethyl) morpholine, 4-(2-((5-Methyl-1-(2-naphthalenyl)-1H-pyrazol-3-yl)oxy)ethyl)morpholine, 4-(2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl)morpholine, S1RA compound, RefChem:136142, DTXCID101507206, 4-(2-((5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl)oxy)ethyl)morpholine, MFCD25976945, UNII-ZW18DSD1H4, CHEMBL2170062, 4-[2-(5-methyl-1-naphthalen-2-yl-pyrazol-3-yl)oxyethyl]morpholine, 4-(2-{[5-methyl-1-(naphthalen-2-yl)-1H-pyrazol-3-yl]oxy}ethyl)morpholine, 88E, S1RA?, SCHEMBL99404, orb1706403, SCHEMBL29371513, GTPL10431, MR309, BDBM50396352, s6754, sigma 1 receptor antagonist (S1RA), AKOS026750239, E 52862 (S1RA), SB17181, compound 28 [PMID: 22784008], NCGC00371119-04, AC-35869, BE177449, DA-40938, HY-18099, MS-25126, E52862, Q7388203, BRD-K26325692-003-01-3, 4-[2-[5-methyl-1-(2-naphthyl)pyrazol-3-yl]oxyethyl]morpholine, 4-[2-[[5-methyl-1-(2-naphthalenyl)-1h-pyrazol-3-yl]oxy]ethyl] morpholine, 4-[2-[[5-methyl-1-(2-naphthalenyl)-1H-pyrazol-3-yl]oxy]ethyl]-morpholine, MORPHOLINE, 4-(2-((5-METHYL-1-(2-NAPHTHALENYL)-1H-PYRAZOL-3-YL)OXY)ETHYL)-
Theoretical properties:
molecular_formula: C20H23N3O2
molecular_weight: 337.4 g/mol
exact_mass: 337.17902698 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 39.5 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: E-52862, also known as sigma-1 receptor antagonist (S1A, S1RA), as well as MR-309, is a selective sigma-1 receptor antagonist, with a reported binding affinity of Ki = 17.0 ± 7.0 nM, selective over the sigma-2 receptor and against a panel of other 170 receptors, enzymes, transporters and ion channels. In preclinical studies, S1RA has demonstrated efficacy in relieving neuropathic pain and pain in other sensitizing conditions, associated with an improvement of the emotional negative state.
S1RA is being developed by Esteve for the treatment of neuropathic pain and the potentiation of opioid analgesia and has successfully completed Phase I clinical trials showing good safety and tolerability, and a pharmacokinetic profile compatible with once a day oral administration. Phase II clinical trials are currently underway, making S1RA the first selective sigma-1 receptor antagonist evaluated in humans for these conditions.
Compound: Methyl D-glucopyranoside
SMILES: O1C(OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: HOVAGTYPODGVJG-WLDMJGECSA-N
Synonyms: Methyl D-glucopyranoside, Methyl D-glucoside, D-Glucopyranoside, methyl, (2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol, CHEBI:37657, RefChem:817703, DTXSID701015285, 246-894-8, 3149-68-6, 1-O-Methyl-D-glucopyranose, methyl-d-glucopyranoside, (2R,3S,4S,5R)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol, Glucopyranoside, methyl, D-, 54L5T38NI8, Glucosidizer 100, methyl glucopyranoside, Sta-Meg 104, Sta-Meg 106, Sta-Meg 200, Methylglykosid, GEO-MEG 365, UNII-54L5T38NI8, EINECS 221-581-9, SCHEMBL78632, SCHEMBL1813754, DTXSID4027523, AKOS006237848, NS00082160, Q6824001
Theoretical properties:
molecular_formula: C7H14O6
molecular_weight: 194.18 g/mol
exact_mass: 194.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methyl D-glucoside is a methyl glucoside.
wikipedia: Methylglucoside is a monosaccharide derived from glucose.  It can be prepared in the laboratory by the acid-catalyzed reaction of glucose with methanol.
It is used as a chemical intermediate in the production of a variety of products including emollients, emulsifiers, humectants, moisturizers, thickening agents, plasticizers, surfactants, varnishes, and resins. The formation of methyl glycoside indicates that the structure of glucose is not open chain.
Compound: Pyruvonitrile
SMILES: O=C(C#N)C
InChIKey: QLDHWVVRQCGZLE-UHFFFAOYSA-N
Synonyms: Pyruvonitrile, 631-57-2, 2-Oxopropiononitrile, Propanenitrile, 2-oxo-, 2-Oxopropionitrile, Oxopropionitrile, Oxypropionitrile, 2-Oxopropanenitrile, Pyruvic acid nitrile, .alpha.-Oxopropionitrile, UNII-ULO441649V, ULO441649V, EINECS 211-159-2, NSC-91482, CH3C(O)CN, AI3-28761, DTXSID10212430, NSC 91482, 2Oxopropionitrile, Propanenitrile, 2oxo, alpha-Oxopropionitrile, RefChem:88947, DTXCID10134921, UN3273, 211-159-2, InChI=1/C3H3NO/c1-3(5)2-4/h1H, QLDHWVVRQCGZLE-UHFFFAOYSA-N, Acetyl cyanide, ACCN, MFCD00001838, Pyruvonitrile (>90%), Ethanoyl cyanide, Propanenitrile, 2-oxo-(9CI), NSC91482, Pyruvonitrile, 90%, Pyruvonitrile, tech. 90%, SCHEMBL242413, SCHEMBL5440262, SCHEMBL6181820, SCHEMBL28483103, AKOS015900162, Pyruvonitrile, technical, >=90% (GC), NS00035342, EN300-95845, N12035, Q15738374, F0001-3503
Theoretical properties:
molecular_formula: C3H3NO
molecular_weight: 69.06 g/mol
exact_mass: 69.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 40.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Acetyl cyanide is the organic compound with the formula CH3C(O)CN.  It is an acyl cyanide. Acetyl cyanide is a colorless liquid.
Compound: 3-BUTENENITRILE
SMILES: N#CCC=C
InChIKey: SJNALLRHIVGIBI-UHFFFAOYSA-N
Synonyms: 3-BUTENENITRILE, Allyl cyanide, but-3-enenitrile, 109-75-1, 3-Butenonitrile, Vinylacetonitrile, Allylnitrile, 3-Cyano-1-propene, 1-Butene-4-nitrile, Allylkyanid, beta-Butenonitrile, DTXSID6021905, 527U1WJJ18, NSC-2583, CHEBI:183063, RefChem:554855, DTXCID901905, 203-701-1, 3-Butenylnitrile, 3-Cyanopropene, Propene-3-nitrile, Acetonitrile, vinyl-, allylcyanide, .beta.-Butenonitrile, 2-Butenol-1, MFCD00001962, NSC 2583, Allyl cyanide, 98%, CH2=CHCH2CN, Allylkyanid [Czech], 1-Butene-3-nitrile, 1-Propene-3-nitrile, EINECS 203-701-1, UNII-527U1WJJ18, AI3-18438, Vinyl-Acetonitrile, beta -butenonitrile, 2-Propenyl cyanide, 3-Butenenitrile, 9CI, EC 203-701-1, ALLYL CYANIDE [MI], WLN: NC2U1, SCHEMBL11446, SCHEMBL149810, SCHEMBL5162533, NSC2583, STL301993, AKOS000166696, FB54819, DB-000183, A0227, NS00008240, EN300-56336, H10716, F355220, InChI=1/C4H5N/c1-2-3-4-5/h2H,1,3H, Q1321290
Theoretical properties:
molecular_formula: C4H5N
molecular_weight: 67.09 g/mol
exact_mass: 67.042199164 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 23.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: -87 °C
vapor_pressure: 18.5 [mmHg]
Descriptions:
pubchem: Allyl cyanide is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as an antifeedant, a neurotoxin and a plant metabolite. It is an olefinic compound and an aliphatic nitrile.
chebi: An aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group.
wikipedia: In organic chemistry, a nitrile is any organic compound that has a −C≡N functional group. The name of the compound is composed of a base, which includes the carbon of the −C≡N, suffixed with "nitrile", so for example CH3CH2C≡N is called "propionitrile" (or propanenitrile). The prefix cyano- is used interchangeably with the term nitrile in industrial literature. Nitriles are found in many useful compounds, including methyl cyanoacrylate, used in super glue, and nitrile rubber, a nitrile-containing polymer used in latex-free laboratory and medical gloves. Nitrile rubber is also widely used as automotive and other seals since it is resistant to fuels and oils. Organic compounds containing multiple nitrile groups are known as cyanocarbons.
Inorganic compounds containing the −C≡N group are not called nitriles, but cyanides instead. Though both nitriles and cyanides can be derived from cyanide salts, most nitriles are not nearly as toxic.
Compound: 2'-Fucosyllactose
SMILES: O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O[C@@H]2O[C@H]([C@@H](O)[C@H]([C@@H]2O)O)C)O)CO)[C@H](O)CO
InChIKey: HWHQUWQCBPAQQH-BWRPKUOHSA-N
Synonyms: 2'-Fucosyllactose, 41263-94-9, 2'-O-fucosyllactose, Lactose, 2'-o-fucosyl-, XO2533XO8R, 2'-o-l-fucosyl-d-lactose, DTXSID40194179, (2R,3R,4R,5R)-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,3,5,6-tetrahydroxyhexanal, (2R,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal, RefChem:80341, DTXCID00116670, 807-054-1, CHEBI:147155, 2'-Fucosyllactose - Synthetic, MFCD00079286, (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal, (2R,3R,4R,5R)-4-(((2S,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-(((2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal, 2'-Fucosyllactose (~90%), Fuc-a-1,2-Gal-b-1,4-Glc, CID 170484, 2 inverted exclamation marka-Fucosyl-D-lactose, 2/'-FUCOSYLLACTOSE, UNII-XO2533XO8R, 2-FL, orb1296957, SCHEMBL2505859, 2'-Fucosyllactose - min 90%, CHEMBL4297252, HWHQUWQCBPAQQH-BWRPKUOHSA-N, HY-N9965, MSK001232, EBC-616958, OF06739, BS-48262, OF137553, PD143760, 2 inverted exclamation marka-Fucosyllactose, CS-0227010, E80805, Q4596726, 6-Deoxy-alpha-L-galactopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->4)-D-glucose, D-Glucose, O-6-deoxy-alpha-L-galactopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->4)-, D-Glucose, O-6-deoxy-alpha-L-galactopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-4)-, O-6-Deoxy-alpha-L-galactopyranosyl-(1-->2)-O-beta-D-galactopyranosyl-(1-->4)-D-glucose, (2R,3R,4R,5R)-4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexanal
Theoretical properties:
molecular_formula: C18H32O15
molecular_weight: 488.4 g/mol
exact_mass: 488.17412031 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 10
heavy_atom_count: 33
topological_polar_surface_area: 256 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 2'-FUCOSYLLACTOSE is a oligosaccharide listed in the ChEMBL database and has reached clinical trial phase 1.0.
wikipedia: 2′-Fucosyllactose (2′-FL) is a fucosylated neutral trisaccharide composed of L-fucose, D-galactose, and D-glucose units. It is the most prevalent human milk oligosaccharide (HMO) naturally present in human breast milk, making up about 30% of all of HMOs. It was first discovered in the 1950s in human milk. The oligosaccharide's primary isolation technique has been in use since 1972.
Compound: Cellocidin
SMILES: O=C(N)C#CC(=O)N
InChIKey: JBTGHKUTYAMZEZ-UHFFFAOYSA-N
Synonyms: Cellocidin, ACETYLENEDICARBOXAMIDE, 543-21-5, 2-Butynediamide, Lenamycin, Aquamycin, Renamycin, Acetylene dicarboxamide, Acetylenedicarboxylic acid diamide, Acetylendicarbonsaeureamid, NSC-65381, 1K327HA41T, NSC-38643, DTXSID1060261, CHEBI:51763, RefChem:124302, DTXCID2041672, but-2-ynediamide, NSC65381, MFCD00017146, WLN: ZV1UU1VZ, Acetylene diamide, Acetylendicarbonsaeureamid [German], NSC 38643, NSC 65381, BRN 1756134, Butynesiamide, UNII-1K327HA41T, Acetylendicarboxamid, CELLOCIDIN [MI], NCIMech_000799, But-2-ynedioic acid diamide, orb1703618, SCHEMBL1003846, CHEMBL1978380, GLXC-05448, NSC38643, CCG-35858, EBC-48204, AKOS004907748, NCI60_003686, NCI60_018708, DB-007232, DB-208376, CS-0077210, EN300-247710, Q5058318, Z1203578096
Theoretical properties:
molecular_formula: C4H4N2O2
molecular_weight: 112.09 g/mol
exact_mass: 112.027277375 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 86.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cellocidin is a dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by Streptomyces chibaensis. It has a role as a metabolite, a pesticide, an antimicrobial agent and an antibacterial agent. It is a primary carboxamide, a dicarboxylic acid diamide and a ynamide. It is functionally related to a butynedioic acid.
chebi: A dicarboxylic acid diamide resulting from the formal condensation of both of the carboxy groups of butynedioic acid with ammonia. An antibacterial agent produced by <em>Streptomyces chibaensis</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cellocidin (2-butynediamide) is an organic chemical compound with the molecular formula C4H4O2N2. This compound was isolated from  Streptomyces chibaensis, Streptomyces reticuli and Streptomyces sp. SF-536.