JAZL/ChemGist-CHON huggingface dataset:
Compound: METHYL CARBAMATE
SMILES: O=C(OC)N
InChIKey: GTCAXTIRRLKXRU-UHFFFAOYSA-N
Synonyms: METHYL CARBAMATE, 598-55-0, Urethylane, Methylcarbamate, Methylurethane, Methylurethan, Carbamic acid, methyl ester, Carbamic acid methyl ester, Methylkarbamat, NCI-C55594, Methylester kyseliny karbaminove, DTXSID8020834, 9WFX634X2T, NSC-3054, DTXCID60834, CHEBI:76606, RefChem:157812, 209-939-2, MFCD00007964, Methylkarbamat [Czech], CCRIS 885, HSDB 2587, NSC 3054, EINECS 209-939-2, Methylurethane; Urethylane; Methyl Ester Carbamic Acid, BRN 0635779, UNII-9WFX634X2T, Methylester kyseliny karbaminove [Czech], AI3-11025, methoxycarbonylamine, H2NCO2Me, MeO2CNH2, NH2CO2Me, H2NCOOCH3, Methyl carbamate, 98%, WLN: ZVO1, EC 209-939-2, SCHEMBL4139, SCHEMBL4140, SCHEMBL22681, 4-03-00-00037 (Beilstein Handbook Reference), METHYL CARBAMATE [MI], orb1306321, SCHEMBL4207313, SCHEMBL6196295, SCHEMBL6377627, METHYL CARBAMATE [HSDB], METHYL CARBAMATE [IARC], CHEMBL1085707, SCHEMBL11230789, GTCAXTIRRLKXRU-UHFFFAOYSA-, NSC3054, HY-Y1401, STR08482, Tox21_301388, BBL011430, MSK001953, STL146537, AKOS000119823, FM29945, NCGC00255205-01, CAS-598-55-0, DB-053477, CS-0017839, NS00002130, EN300-20079, C19445, D86342, Methyl carbamate, Vetec(TM) reagent grade, 98%, F080112, Q5927934, F0001-1570, Z104476722, InChI=1/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)
Theoretical properties:
molecular_formula: C2H5NO2
molecular_weight: 75.07 g/mol
exact_mass: 75.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 5
topological_polar_surface_area: 52.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: WHITE CRYSTALS
color: WHITE CRYSTALS
boiling_point: 351 °F at 760 mmHg (NTP, 1992)
melting_point: 129 °F (NTP, 1992)
density: 1.1361 at 133 °F (NTP, 1992) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 66 °F (NTP, 1992)
vapor_pressure: 0.56 [mmHg]
Descriptions:
pubchem: Methyl Carbamate can cause cancer according to The National Toxicology Program.
chebi: A carbamate ester resulting from the formal condensation of the carboxy group of carbamic acid with methanol.
chembl: METHYL CARBAMATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methyl carbamate (also called methylurethane, or urethylane) is an organic compound and the simplest ester of carbamic acid (H2NCO2H). It is a colourless solid.
Methyl carbamate is prepared by the reaction of methanol and urea:

CO(NH2)2  +  CH3OH   →   CH3OC(O)NH2  +  NH3
It also forms in the reaction of ammonia with methyl chloroformate or dimethyl carbonate.
Compound: 1,4,7-Triazacyclononane
SMILES: N1CCNCCNCC1
InChIKey: ITWBWJFEJCHKSN-UHFFFAOYSA-N
Synonyms: 1,4,7-Triazacyclononane, 4730-54-5, 1H-1,4,7-Triazonine, octahydro-, 2UIF93C5H3, DTXSID50197095, NSC-681101, RefChem:415824, DTXCID60119586, 637-157-5, 1,4,7-Triazonane, tacn, Octahydro-1H-1,4,7-triazonine, MFCD00012358, Triethylenetriamine, [9]aneN3, NSC681101, NSC 681101, UNII-2UIF93C5H3, BIDD:GT0562, SCHEMBL132539, SCHEMBL567629, SCHEMBL1780930, SCHEMBL1781393, SCHEMBL1782806, SCHEMBL1783957, CHEMBL1650628, CHEBI:37405, 1,4,7-Triazacyclononane, 95%, AKOS006220515, CS-W006212, GS-3662, HY-W006212, NCI60_028927, PD166619, SY034380, DB-002368, T1878, EN300-213777, H10640, F217119, Q4545690, InChI=1/C6H15N3/c1-2-8-5-6-9-4-3-7-1/h7-9H,1-6H
Theoretical properties:
molecular_formula: C6H15N3
molecular_weight: 129.20 g/mol
exact_mass: 129.126597491 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 36.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1,4,7-triazonane is a saturated organic heteromonocyclic parent, a crown amine and an azacycloalkane.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,4,7-Triazacyclononane, known as "TACN" which is pronounced "tack-en," is an aza-crown ether with the formula (C2H4NH)3. TACN is derived, formally speaking, from cyclononane by replacing three equidistant CH2 groups with NH groups. TACN is one of the oligomers derived from aziridine, C2H4NH. Other members of the series include piperazine, C4H8(NH)2, and the cyclic tetramer 1,4,7,10-tetraazacyclododecane.
Compound: Hippuristanol
SMILES: O1[C@]2(O[C@H]3C[C@H]4[C@H]5[C@@H]([C@@]6([C@H](C[C@H](O)CC6)CC5)C)[C@H](C[C@@]4([C@H]3[C@]2(O)C)C)O)C[C@@H](C1(C)C)C
InChIKey: HPHXKNOXVBFETI-SHCCRYCOSA-N
Synonyms: Hippuristanol, 80442-78-0, 45PK2NS4NQ, DTXSID50433627, (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,5'-oxolane]-7,11,16-triol, (1S,2S,3'S,4S,6R,7R,8R,9S,11S,12S,13S,16R,18S)-2',2',3',7,9,13-hexamethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,5'-oxolane)-7,11,16-triol, RefChem:146462, DTXCID20384455, ((1S,2S,3'S,4S,6S,7R,8R,9S,11S,12S,13S,16R,18S)-7,16-dihydroxy-2',2',3',7,9,13-hexamethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,5'-oxolane)-11-yl) acetate, Desacetoxyhippurin 1, A1I1L, orb1700398, SCHEMBL1374807, CHEMBL1098427, HPHXKNOXVBFETI-SHCCRYCOSA-N, BDBM50235738, AKOS027323973, Q10861089, (22R,24S)-24-Methyl-5alpha-22,25-epoxyfurostan-3alpha,11beta,20-triol, Furostan-3,11,20-triol, 22,25-epoxy-24-methyl-, (3alpha,5alpha,11beta,22beta,24S)-, (1'S,2R,2'S,4S,4'S,7'R,8'R,9'S,11'S,12'S,13'S,16'R,18'S)-4,5,5,7',9',13'-hexamethyl-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0{2,9}.0{4,8}.0{13,18}]icosane]-7',11',16'-triol, (3.ALPHA.,5.ALPHA.,11.BETA.,22.BETA.,24S)-22,25-EPOXY-24-METHYLFUROSTAN-3,11,20-TRIOL
Theoretical properties:
molecular_formula: C28H46O5
molecular_weight: 462.7 g/mol
exact_mass: 462.33452456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 33
topological_polar_surface_area: 79.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HIPPURISTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hippuristanol is a small molecule found in the coral Isis hippuris which was discovered by Jerry Pelletier  and others of McGill University in Montreal, Quebec, Canada.  It appears to have anti-viral activity and may hold promise as a cancer therapy. Binds to and inhibits the eukaryotic translation initiation factor protein eIF4A.
Compound: NCGC00380287-01_C28H33NO7_(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione
SMILES: O=C1OC=C[C@@](O)(C(=O)[C@@H](C)CC=C[C@@H]2[C@]3(O1)C(=O)N[C@H]([C@@H]3[C@H](C)[C@@]4([C@H]2O4)C)Cc5ccccc5)C
InChIKey: LAJXCUNOQSHRJO-DDAXAKGKSA-N
Synonyms: NCGC00380287-01_C28H33NO7_(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione, RefChem:665951, Spectrum2_001240, GlyTouCan:G01673CB, SPBio_001120, G01673CB, NCI60_001432
Theoretical properties:
molecular_formula: C28H33NO7
molecular_weight: 495.6 g/mol
exact_mass: 495.22570239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 36
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O[C@@H]1[C@]2(O[C@]34[C@H]([C@]5(O)C[C@H](O)[C@]6([C@H]([C@@]5(C3)O)CN7C[C@@H](C)CC[C@H]7[C@]6(O)C)O)CC[C@H]2[C@]4(C)CC1)O)c8cc(OC)c(OC)cc8
InChIKey: FVECELJHCSPHKY-JLSHOZRYSA-N
Theoretical properties:
molecular_formula: C36H51NO11
molecular_weight: 673.8 g/mol
exact_mass: 673.34621144 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 5
heavy_atom_count: 48
topological_polar_surface_area: 179 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: TRIPHENYLMETHANE
SMILES: c1(ccccc1)[C](c2ccccc2)c3ccccc3
InChIKey: OHSJPLSEQNCRLW-UHFFFAOYSA-N
Synonyms: TRIPHENYLMETHANE, 519-73-3, Tritane, Benzene, 1,1',1''-methylidynetris-, 8O4UTW9E17, NSC-4049, CHEBI:76212, RefChem:6332, 208-275-0, Benzhydrylbenzene, triphenyl methane, Methane, triphenyl-, (diphenylmethyl)benzene, 1,1',1''-methanetriyltribenzene, MFCD00004763, CCRIS 5194, NSC 4049, EINECS 208-275-0, 1,1',1''-Methylidynetris[benzene]; NSC 4049; Tritane;, UNII-8O4UTW9E17, AI3-02337, DTXSID3060164, benzhydryl-benzene, Benzhydrylbenzene #, Triphenylmethyl radical, Triphenylmethane, 99%, 1,1,1-triphenylmethane, SCHEMBL143, SCHEMBL144, TRIPHENYLMETHANE [MI], orb1705700, SCHEMBL2218563, SCHEMBL3840841, SCHEMBL3840843, SCHEMBL5249726, SCHEMBL5249727, SCHEMBL5442449, SCHEMBL10839213, SCHEMBL11069143, NSC4049, 1,1',1''-methylidynetrisbenzene, Benzene,1',1''-methylidynetris-, STR02850, MSK156715, 1,1',1''-Methylidynetris[benzene], Benzene,1,1',1''-methylidynetris-, AKOS000279949, CS-W012735, FT33910, HY-W012019, MSK156715-1000A, SY012825, NS00042337, E83000, F175400, Q424277, Q2448436, Triphenylmethane Solution in Acetonitrile, 1000ug/mL, InChI=1/C19H16/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,19
Theoretical properties:
molecular_formula: C19H16
molecular_weight: 244.3 g/mol
exact_mass: 244.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 3
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Triphenylmethane is a triarylmethane in which the three aryl groups are phenyl. It forms the basic skeleton of several synthetic dyes. It has a role as a xenobiotic and an environmental contaminant.
wikipedia: Triphenylmethane or triphenyl methane (sometimes also known as Tritan), is the hydrocarbon with the formula (C6H5)3CH. This colorless solid is soluble in nonpolar organic solvents and not in water. Triphenylmethane is the basic skeleton of many synthetic dyes called triarylmethane dyes, many of them are pH indicators, and some display fluorescence. A trityl group in organic chemistry is a triphenylmethyl group Ph3C, e.g. triphenylmethyl chloride (trityl chloride) and the triphenylmethyl radical (trityl radical).
SMILES: O=C1C(=C[C@H]2C1(O)CC(=C[C@@H]3[C@@]2(O)[C@@H]([C@@H](O)[C@]4([C@H]3C4(C)C)O)C)CO)C
InChIKey: QGVLYPPODPLXMB-ITYPPPBESA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid
SMILES: O=C(O)C(N)CCCNC(=N)N(C)C
InChIKey: YDGMGEXADBMOMJ-UHFFFAOYSA-N
Synonyms: 2-amino-5-(amino-dimethylamino-methylidene)amino-pentanoic acid, 2-amino-5-[[amino(dimethylamino)methylidene]amino]pentanoic acid, 2-amino-5-((amino(dimethylamino)methylidene)amino)pentanoic acid, RefChem:1062198, 5-((amino(dimethylamino)methylidene)amino)-2-azaniumylpentanoate, n-dimethylarginine, Nomega,Nomega-Dimethyl-L-arginine, 850208-77-4, "N,N-DIMETHYLARGININE", SCHEMBL12028770, SCHEMBL13484050, SCHEMBL14843061, DTXSID60860788, CHEBI:181449, YDGMGEXADBMOMJ-UHFFFAOYSA-N, N(G),N(G')-Dimethyl-L-arginine, N~5~-(N,N-Dimethylcarbamimidoyl)ornithine, 2aAminoa5a(N',N'adimethylcarbamimidamido)pentanoic  acid, 2-amino-5-[[amino(dimethylamino)methylene]amino]pentanoic acid, (2S)-2-amino-5-[[amino-[bis(trideuteriomethyl)amino]methylidene]amino]pentanoic acid
Theoretical properties:
molecular_formula: C8H18N4O2
molecular_weight: 202.25 g/mol
exact_mass: 202.14297583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 14
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-Dimethylarginine is an alpha-amino acid.
wikipedia: Asymmetric dimethylarginine (ADMA) is a naturally occurring chemical found in blood plasma. It is a metabolic by-product of continual protein modification processes in the cytoplasm of all human cells consisting of an arginine core with two methyl groups on one of the side-chain nitrogen atoms. It is closely related to L-arginine, a conditionally essential amino acid. ADMA interferes with L-arginine in the production of nitric oxide (NO), a key chemical involved in normal endothelial function and, by extension, cardiovascular health.
SMILES: O[C@@H]1CC2=CC=C3[C@H]4[C@]([C@@H]([C@@H](/C=C/[C@@H](C(C)C)C)C)CC4)(C)CC[C@H]3[C@]2(C)CC1
InChIKey: DNVPQKQSNYMLRS-YAPGYIAOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A phytosterol consisting of ergostane having double bonds at the 5,6-, 7,8- and 22,23-positions as well as a 3β-hydroxy group.
Compound: Tetraphenylmethane
SMILES: c1(ccccc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
InChIKey: PEQHIRFAKIASBK-UHFFFAOYSA-N
Synonyms: Tetraphenylmethane, 630-76-2, METHANE, TETRAPHENYL-, Benzene, 1,1',1'',1'''-methanetetrayltetrakis-, CM2Q9C446P, NSC-43332, DTXSID30212215, 1,1',1'',1'''-Methanetetrayltetrakis(benzene), 1,1',1'',1'''-Methanetetrayltetrakis[benzene], RefChem:188841, DTXCID30134706, 211-144-0, Tritylbenzene, MFCD00014428, C25H20, 1,1',1'',1'''-methanetetrayltetrabenzene, Tetraphenyl methane, (triphenylmethyl)benzene, EINECS 211-144-0, NSC 43332, BRN 1913557, Tritylbenzene #, Benzene, 1,1',1'',1'''-methanethetrayltetrakis-, Tetraphenylmethane, 97%, UNII-CM2Q9C446P, 4-05-00-02741 (Beilstein Handbook Reference), SCHEMBL230628, SCHEMBL2834335, SCHEMBL2834337, SCHEMBL10839851, SCHEMBL10839861, SCHEMBL11900111, NSC43332, BBL103381, STL557191, AKOS005259872, CS-W009895, AS-15832, SY037712, DB-054401, NS00041933, ST50409956, Benzene,1',1'',1'''-methanetetrayltetrakis-, F15495, 10.14272/PEQHIRFAKIASBK-UHFFFAOYSA-N.1, 10.14272/PEQHIRFAKIASBK-UHFFFAOYSA-N.2, F320053, Q420710, doi:10.14272/PEQHIRFAKIASBK-UHFFFAOYSA-N.1, doi:10.14272/PEQHIRFAKIASBK-UHFFFAOYSA-N.2, InChI=1/C25H20/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20
Theoretical properties:
molecular_formula: C25H20
molecular_weight: 320.4 g/mol
exact_mass: 320.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 4
heavy_atom_count: 25
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tetraphenylmethane is an organic compound consisting of a methane core with four phenyl substituents. It was first synthesized by Moses Gomberg in 1898.
Compound: Hexaphenylethane
SMILES: c1(ccccc1)C(c2ccccc2)(c3ccccc3)C(c4ccccc4)(c5ccccc5)c6ccccc6
InChIKey: IPOBVSHPVYWJQC-UHFFFAOYSA-N
Synonyms: Hexaphenylethane, 17854-07-8, DTXSID201335989, RefChem:1086650, DTXCID301766060, SCHEMBL8178, Q21099522
Theoretical properties:
molecular_formula: C38H30
molecular_weight: 486.6 g/mol
exact_mass: 486.234750957 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 7
heavy_atom_count: 38
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Hexaphenylethane is a hypothetical organic compound consisting of an ethane core with six phenyl substituents. As of 2022, all attempts at its synthesis have been unsuccessful.  The trityl free radical, Ph3C · , was originally thought to dimerize to form hexaphenylethane.  However, an inspection of the NMR spectrum of this dimer reveals that it is in fact a non-symmetrical species, Gomberg's dimer instead.
A substituted derivative of hexaphenylethane, hexakis(3,5-di-t-butylphenyl)ethane, has however been prepared. It features a very long central C–C bond at 167 pm (compared to the typical bond length of 154 pm).  Attractive London dispersion forces between the t-butyl substituents are believed to be responsible for the stability of this very hindered molecule.
Compound: 86672-58-4
SMILES: O=c1oc(nc2c1cc(C)cc2)Nc3ccc(C)cc3
InChIKey: GFWNGVKCDGYFKG-UHFFFAOYSA-N
Synonyms: 86672-58-4, URB754, URB-754, URB 754, 7672NBP7ZF, RefChem:901195, 6-Methyl-2-(p-tolylamino)-4H-benzo[d][1,3]oxazin-4-one, 6-Methyl-2-(p-tolylamino)-4H-3,1-benzoxazin-4-one, 6-methyl-2-(4-methylanilino)-3,1-benzoxazin-4-one, 6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazin-4-one, MFCD03272508, 6-methyl-2-((4-methylphenyl)amino)-4h-3,1-benzoxazin-4-one, UNII-7672NBP7ZF, 6-Methyl-2-p-tolylaminobenzo(d)(1,3)oxazin-4-one, orb1692944, SCHEMBL15641096, DTXSID10357239, 6-Methyl-2-[(4-methylphenyl)amino]-4H-3,1-benzoxazine-4-one, AKOS015909928, FU28642, AC-37636, AS-69595, DB-359585, HY-121517, M2572, NS00017239, AO-095/41416985, Q7865592, 6-methyl-2-(4-toluidino)-4H-3,1-benzoxazin-4-one, 6-Methyl-2-(4-methylanilino)-4H-3,1-benzoxazin-4-one, 4H-3,1-BENZOXAZIN-4-ONE, 6-METHYL-2-((4-METHYLPHENYL)AMINO)-
Theoretical properties:
molecular_formula: C16H14N2O2
molecular_weight: 266.29 g/mol
exact_mass: 266.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 50.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The kagu or cagou (Rhynochetos jubatus) is a crested, long-legged, and bluish-grey bird endemic to the dense mountain forests of New Caledonia. It is the only surviving member of the genus Rhynochetos and family Rhynochetidae, although a second species has been described from the fossil record.
Measuring 55 cm (22 in) in length, it has pale grey plumage and bright red legs. Its nasal corns are a unique feature not shared with any other bird. Almost flightless, it spends its time on or near the ground, where it hunts its invertebrate prey and builds a nest of sticks on the forest floor. Both parents share incubation of a single egg and rearing the chick. It has proven vulnerable to introduced predators and is threatened with extinction.
Compound: (1S,2S,4R,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
SMILES: O=C1O[C@@H]2[C@@H]3O[C@@]3(CCC=C(CC[C@H]2C1=C)C)C
InChIKey: KTEXNACQROZXEV-PWNZVWSESA-N
Synonyms: (1S,2S,4R,11S)-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one, CHEMBL540445, SCHEMBL29811034, LSM-4225, BDBM50433441, LMPR0103090002, NS00094659, SW220012-1, Q27165422
Theoretical properties:
molecular_formula: C15H20O3
molecular_weight: 248.32 g/mol
exact_mass: 248.14124450 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Nitroxyl
SMILES: O=N
InChIKey: ODUCDPQEXGNKDN-UHFFFAOYSA-N
Synonyms: Nitroxyl, Nitrosyl hydride, azanone, oxidanimine, Nitroxide radical, 14332-28-6, GFQ4MMS07W, J985.316B, CHEBI:84879, HNO compound, RefChem:166163, HNO, Nitronous oxide, OXOAMINE, Stickmonoxyd [German], HYDROGEN NITROXIDE, Oxyde nitrique [French], UNII-GFQ4MMS07W, Bioxyde d'azote [French], RCRA waste no. P076, 1-AZA-2-OXAETHENE, iminoether, ketoamine, mononitroxyl, imino ether, imino-ether, ODUCDPQEXGNKDN-UHFFFAOYSA-N, DTXSID901361717, 6,9-imino ether, Nitric-15N oxide, EINECS 233-271-0, Nitric oxide 10% by volume or more, UN1660, nitric oxide (radical), Nitric oxide, compressed, UNII-31C4KY9ESH, NITROSYL, OF ANGELI, Nitrosyl hydride ((NO)H), SCHEMBL2771, SCHEMBL7560, HYDROGEN NITRIDE OXIDE, CHEMBL1234765, c1579, HYDROGEN NITRIDE OXIDE (HNO), NS00076174, C20937, Q207843, Nitric oxide, compressed [UN1660]  [Poison gas], Q2919470
Theoretical properties:
molecular_formula: HNO
molecular_weight: 31.014 g/mol
exact_mass: 31.005813655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 2
topological_polar_surface_area: 40.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitroxyl is a nitrogen oxoacid consisting of an oxygen atom double-bonded to an NH group.
chebi: A nitrogen oxoacid consisting of an oxygen atom double-bonded to an NH group.
chembl: HNO is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Nitroxyl (common name) or azanone (IUPAC name) is the chemical compound HNO. It is well known in the gas phase. Nitroxyl can be formed as a short-lived intermediate in solution. Its conjugate base, NO−, the nitroxide anion, is the reduced form of nitric oxide (NO) and is isoelectronic with dioxygen. The bond dissociation energy of H−NO is 49.5 kcal/mol (207 kJ/mol), which is unusually weak for a bond to the hydrogen atom.
Compound: Ethenone
SMILES: O=C=[C]
InChIKey: VILAVOFMIJHSJA-UHFFFAOYSA-N
Synonyms: Ethenone, KETENE, Carbomethene, Keto-ethylene, 463-51-4, LEP3SM032A, DTXSID1052113, CHEBI:48003, KETOETHYLENE, RefChem:794269, DTXCID3030682, CHEBI:48002, 207-336-9, Ethylenone, KETEN, 12071-23-7, HSDB 633, EINECS 207-336-9, UNII-LEP3SM032A, oxoethylene, Ethylenone #, Carbon oxide (c2o), CH2CO, KETENE [HSDB], KETENE [MI], SCHEMBL15041, SCHEMBL19651, SCHEMBL168895, SCHEMBL5210256, SCHEMBL7754366, SCHEMBL29638161, InChI=1/C2H2O/c1-2-3/h1H, DS-002706, NS00020820, Q421032
Theoretical properties:
molecular_formula: C2H2O
molecular_weight: 42.04 g/mol
exact_mass: 42.010564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS GAS
color: COLORLESS GAS
odor: PENETRATING ODOR
boiling_point: -69 °F at 760 mmHg (NIOSH, 2024)
melting_point: -238 °F (NIOSH, 2024)
density: 1.45(relative gas density)
solubility: Reacts with water (NIOSH, 2024)
flash_point: Flammable gas
vapor_pressure: greater than 1 atm (NIOSH, 2024)
Descriptions:
pubchem: Ethenone is a ketene.
wikipedia: Ethenone is the formal name for ketene, an organic compound with formula C2H2O or H2C=C=O. It is the simplest member of the ketene class. It is an important reagent for acetylations.
Compound: Benzo[c]cinnoline
SMILES: n1nc2c(cccc2)c3c1cccc3
InChIKey: SWJXWSAKHXBQSY-UHFFFAOYSA-N
Synonyms: Benzo[c]cinnoline, 230-17-1, Diphenylenazone, BENZO(C)CINNOLINE, 2,2'-Azobiphenyl, 5,6-Phenanthroline, 9,10-Diazaphenanthrene, 3,4-Benzocinnoline, 5,6-Diazaphenanthrene, P346MC4QRL, NSC-86935, DTXSID8074289, benzocinnoline, RefChem:118215, DTXCID8036786, 205-936-5, o-Diphenyleneazine, MFCD00004990, Phenazone (three-ring system), benzo( c )cinnoline, NSC 86935, 34524-78-2, Phenazone (VAN), EINECS 205-936-5, AI3-20950, UNII-P346MC4QRL, NCIOpen2_001035, SCHEMBL51197, SCHEMBL720139, CHEMBL1652414, SCHEMBL29600756, SCHEMBL30897319, NSC86935, CCG-40629, GEO-00268, AKOS005254397, AS-56876, SY049542, DB-046051, CS-0315025, NS00027322, ST50411462, T70603, F013426, SR-01000630758-1, Q10860326
Theoretical properties:
molecular_formula: C12H8N2
molecular_weight: 180.20 g/mol
exact_mass: 180.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 25.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BENZONAPHTHYRIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Benzo[c]cinnoline is a tricyclic organic compound with the formula C12H8N2. Formally this species is derived by oxidative dehydrogenation of 2,2'-diaminobiphenyl. This heterocycle reacts with iron carbonyls to form C12H8N2Fe2(CO)6.