JAZL/ChemGist-CHON huggingface dataset:
Compound: 5-Methoxy EiPT
SMILES: O(c1cc2c([nH]cc2CCN(C(C)C)CC)cc1)C
InChIKey: VVEQXDHSGNBFLZ-UHFFFAOYSA-N
Synonyms: 5-Methoxy EiPT, 850032-66-5, 5-Meo eipt, 5-Meo-eipt, 5-methoxy-n-ethyl-n-isopropyltryptamine, 5M8HT6UV7B, N-Ethyl-5-methoxy-N-(1-methylethyl)-1H-indole-3-ethanamine, 1H-Indole-3-ethanamine, N-ethyl-5-methoxy-N-(1-methylethyl)-, RefChem:103000, N-ethyl-N-isoprpyl-5-methoxy-tryptamine, N-Ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propan-2-amine, UNII-5M8HT6UV7B, orb2283810, SCHEMBL20970936, SCHEMBL29633097, DTXSID70704548, ethyl[2-(5-methoxy-1H-indol-3-yl)ethyl](propan-2-yl)amine, MFCD13181804, PD017557, DB-082955, HY-138162, NS00018004
Theoretical properties:
molecular_formula: C16H24N2O
molecular_weight: 260.37 g/mol
exact_mass: 260.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 28.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-MeO-EiPT, also known as 5-methoxy-N-ethyl-N-isopropyltryptamine, is a psychedelic drug of the tryptamine family which has been sold online as a designer drug.
Compound: 2,4,5-Trimethoxyphenethylamine
SMILES: O(c1c(OC)cc(CCN)c(c1)OC)C
InChIKey: GKATTZLSNLYADI-UHFFFAOYSA-N
Synonyms: 2,4,5-Trimethoxyphenethylamine, 15394-83-9, 2,4,5-Trimethoxyphenylethylamine, Benzeneethanamine, 2,4,5-trimethoxy-, S27QYQ708U, DTXSID30165499, RefChem:908694, DTXCID5087990, 2-(2,4,5-trimethoxyphenyl)ethanamine, 2-(2,4,5-trimethoxyphenyl)ethan-1-amine, Benzeneethanamine,2,4,5-trimethoxy-, NCIOpen2_005913, UNII-S27QYQ708U, 2C-O, 2C-OME, CHEMBL354924, SCHEMBL1253319, SCHEMBL29364056, 2,4,5-trimethoxyphenethyl-amine, GKATTZLSNLYADI-UHFFFAOYSA-N, QAA39483, AKOS000158230, DB-181616, PHENETHYLAMINE, 2,4,5-TRIMETHOXY-, 2,4,5-TRIMETHOXY-.BETA.-PHENETHYLAMINE, EN300-1850802, Q4633045
Theoretical properties:
molecular_formula: C11H17NO3
molecular_weight: 211.26 g/mol
exact_mass: 211.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 53.7 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: 2C-O, also known as 2,4,5-trimethoxyphenethylamine (2,4,5-TMPEA) or TMPEA-2, is a serotonin receptor modulator of the phenethylamine and 2C families related to the psychedelic drug mescaline. It is a positional isomer of mescaline (3,4,5-trimethoxyphenethylamine) and is the α-desmethyl analogue of 2,4,5-trimethoxyamphetamine (TMA-2). The drug is the parent compound of the 2C-O series of drugs. 2C-O appears to be inactive in terms of psychoactive effects in humans, at least at doses that have been assessed. In any case, it is a low-potency full agonist of the serotonin 5-HT2 receptors in vitro, including of the serotonin 5-HT2A receptor. 2C-O was first described by Max Jansen in 1931 and was further described by Alexander Shulgin in his 1991 book PiHKAL (Phenethylamines I Have Known and Loved).
Compound: Elemicin
SMILES: O(c1c(OC)cc(CC=C)cc1OC)C
InChIKey: BPLQKQKXWHCZSS-UHFFFAOYSA-N
Synonyms: Elemicin, 487-11-6, 5-Allyl-1,2,3-trimethoxybenzene, 3,4,5-Trimethoxyallylbenzene, 1,2,3-trimethoxy-5-prop-2-enylbenzene, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)-, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 1,2,3-trimethoxy-5-(prop-2-en-1-yl)benzene, BENZENE, 5-ALLYL-1,2,3-TRIMETHOXY-, HSZ191AKAN, 3,4,5-trimethoxyallyl benzene, DTXSID60197586, NSC-16704, BENZENE, 1,2,3-TRIMETHOXY-5-(2-PROPEN-1-YL)-, RefChem:590703, DTXCID20120077, 207-649-0, 4-methoxy-6-prop-2-enyl-1,3-benzodioxole, Elemicine, MFCD01656688, 3-(3,4,5-Trimethoxyphenyl)-1-propene, 4-allyl-1,2,6-trimethoxybenzene, 1,2,3-Trimethoxy-5-(2-propenyl)-benzene, 1,2,3-Trimethoxy-5-(2-propen-1-yl)benzene, Benzene, 5-(2-propenyl)-1,2,3-trimethoxy, 1-(3,4,5-TRIMETHOXYPHENYL)-2-PROPENE, 1,2,3-Trimethoxy-5-[2-propenyl]-benzene, CCRIS 6783, EINECS 207-649-0, UNII-HSZ191AKAN, NSC 16704, BRN 1912664, AI3-20815, 1,2,3-Trimethoxy-5-allylbenzene, 5-allyl-1,2,3-trimethoxy-benzene, 3,5-Trimethoxyallylbenzene, 5-(Prop-2-en-1-yl)-1,2,3-trimethoxybenzene, SCHEMBL68542, 4-06-00-07478 (Beilstein Handbook Reference), 3,4, 5-Trimethoxyallylbenzene, CHEBI:4771, CHEMBL458690, orb1304307, SCHEMBL10532117, HY-N6807, NSC16704, s5120, AKOS015896443, CCG-266643, EBC-615725, FE22655, PS-4970, 1-ALLYL-3,4,5-TRIMETHOXYBENZENE, Benzene,2,3-trimethoxy-5-(2-propenyl)-, DB-081347, 1,2,3-Trimethoxy-5-allylbenzene (elemicin), CS-0030665, NS00022224, 1,2,3-Trimethoxy-5-(2-propen-1-yl)-benzene, 1,2,3-Trimethoxy-5-(2-propenyl)benzene, 9CI, Q417746, 5-(PROP-2-ENYL)-1,2,3-TRIMETHOXYBENZENE, Benzene, 1,2,3-trimethoxy-5-(2-propenyl)- (9CI)
Theoretical properties:
molecular_formula: C12H16O3
molecular_weight: 208.25 g/mol
exact_mass: 208.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 27.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 152.00 to 156.00 °C. @ 17.00 mm Hg
density: 1.058-1.070
solubility: Practically insoluble to insoluble in water
Descriptions:
pubchem: Elemicin is an olefinic compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Elemicin is a phenylpropene, a natural organic compound, and is a constituent of several plant species' essential oils.
Compound: 2,5-Dimethoxy-4-isopropoxyphenethylamine
SMILES: O(c1c(OC)cc(CCN)c(c1)OC)C(C)C
InChIKey: KAKXJLWAEMHHTL-UHFFFAOYSA-N
Synonyms: 2,5-Dimethoxy-4-isopropoxyphenethylamine, 2C-O-4, UNII-1GFL65O0VB, 952006-65-4, 1GFL65O0VB, Benzeneethanamine, 2,5-dimethoxy-4-(1-methylethoxy)-, SCHEMBL14655801, SCHEMBL29633064, DTXSID70894771, 4-ISOPROPOXY-2,5-DIMETHOXYPHENETHYLAMINE, Q4633048, 2,5-Dimethoxy-4-isopropoxyphenylethylamine hydrochloride, 2,5-DIMETHOXY-4-(1-METHYLETHOXY)BENZENEETHANAMINE, 2-{2,5-Dimethoxy-4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2C-O-4, also known as 4-isopropoxy-2,5-dimethoxyphenethylamine, is a phenethylamine of the 2C family. It is also a positional isomer of isoproscaline and was probably first synthesized by Alexander Shulgin. It produces hallucinogenic or psychedelic effects. Because of the low potency of 2C-O-4, and the inactivity of 2C-O, Shulgin felt that the 2C-O series would not be an exciting area for research, and did not pursue any further analogues.
Compound: Lophophine
SMILES: O1c2c(OC)cc(CCN)cc2OC1
InChIKey: ORXQUAPZHKCCAX-UHFFFAOYSA-N
Synonyms: Lophophine, 7-Methoxy-1,3-benzodioxole-5-ethanamine, 7-Methoxybenzo-1,3-dioxole-5-ethylamine, 1,3-Benzodioxole-5-ethanamine, 7-methoxy-, EINECS 245-825-9, UNII-C68IB79RC2, MMDPEA, C68IB79RC2, J242.649H, DTXSID80178357, 3-methoxy-4,5-methylenedioxyphenethylamine, RefChem:154083, DTXCID10100848, 23693-38-1, 2-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine, 2-(7-methoxybenzo[d][1,3]dioxol-5-yl)ethanamine, 2-(7-METHOXY-2H-1,3-BENZODIOXOL-5-YL)ETHAN-1-AMINE, 2-(7-methoxy-2H-benzo[d]1,3-dioxolen-5-yl)ethylamine, CHEMBL159620, SCHEMBL1043816, SBB074252, STL433226, AKOS006292418, AB21006, AC-12638, DB-229642, ST4151035, NS00027472, F17306, Q15409401
Theoretical properties:
molecular_formula: C10H13NO3
molecular_weight: 195.21 g/mol
exact_mass: 195.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 53.7 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: Lophophine, also known as 2C-MMDA-1, 5-methoxy-MDPEA, or 3-methoxy-4,5-methylenedioxyphenethylamine (MMDPEA or MMDPEA-1), is a psychedelic drug of the methylenedioxyphenethylamine family. It is the α-demethylated homologue of MMDA, and is also closely related to mescaline (3,4,5-trimethoxyphenethylamine) and MDPEA. Lophophine has been encountered as a novel designer drug.
Compound: 10403-00-6
SMILES: O=C1C[C@@H](CCCCCCCCCCCC1)C
InChIKey: ALHUZKCOMYUFRB-OAHLLOKOSA-N
Synonyms: 10403-00-6, Cyclopentadecanone, 3-methyl-, (3R)-, (3R)-3-methylcyclopentadecan-1-one, (-)-3-Methylcyclopentadecanone, UPS3C6CV36, (-)-(3R)-3-Methylcyclopentadecanone, DL-3-methylcyclopentadecanone, RefChem:926259, Muscone, (r)-(-)-muscone, (r)-muscone, (r)-3-methylcyclopentadecanone, MFCD07780759, UNII-UPS3C6CV36, MUSCONE [MI], SCHEMBL316196, CHEMBL3731037, (3R)-3-methylcyclopentadecanone, CHEBI:167860, DTXSID301365280, (R)-3-methylcyclopentadecan-1-one, AKOS016038544, H20505, Q27291190
Theoretical properties:
molecular_formula: C16H30O
molecular_weight: 238.41 g/mol
exact_mass: 238.229665576 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Muscone is a cyclic ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: RTCM SC-104 (named after the Radio Technical Commission for Maritime Services Special Committee 104; also known imprecisely as RTCM) is a communication protocol for sending GNSS-related data. It supports recording and sending navigation messages as received by a GNSS receiver as well as additional correction data such as those for  differential GPS (DGPS, observation space) and (since version 3.1 Amendment 5) state-space correction. It has two main use cases:

A base station at a known location and containing a GNSS receiver can generate RTCM-format correction data in real time. This is fed to a mobile GNSS receiver to improve its accuracy.
The data format of RTCM version 3 is a compact binary format for the storage of GPS observation data. Storing observations allows post-processing of existing data at a later time.
RTCM SC-104 format does not define the source of the messages and has been used with systems as varied as longwave marine radio, communications satellite broadcasts, and Internet (Networked Transport of RTCM via Internet Protocol) distribution.
RTCM SC-104 is not the only standard for DGPS; Trimble introduced the Compact Measurement Record (CMRx) format for the same basic purpose and there are several other similar standards used for special purposes. Most of these other standards have fallen into disuse with the introduction of RTCM 10403.1 (RTCM 3.1).
Compound: Isoproscaline
SMILES: O(c1c(OC)cc(CCN)cc1OC)C(C)C
InChIKey: UBNHYNYMUORHAM-UHFFFAOYSA-N
Synonyms: Isoproscaline, 2-(4-Isopropoxy-3,5-dimethoxyphenyl)ethanamine, 7W67II88GC, UNII-7W67II88GC, 4-Isopropyl-3,5-dimethoxyphenethylamine, Benzeneethanamine, 3,5-dimethoxy-4-(1-methylethoxy)-, DTXSID70215088, 2-(4-Isopropoxy-3,5-dimethoxy-phenyl)-ethylamine, 3,5-DIMETHOXY-4-(1-METHYLETHOXY)BENZENEETHANAMINE, RefChem:149869, DTXCID70137579, 64778-72-9, 2-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine, 2-(3,5-dimethoxy-4-propan-2-yloxyphenyl)ethanamine, IP (PSYCHEDELIC), CHEMBL126203, SCHEMBL1968791, UBNHYNYMUORHAM-UHFFFAOYSA-N, PCA77872, AKOS005930733, 4-isopropoxy-3,5-dimethoxyphenethylamine, EN300-2009991, Q6086277, 2-{3,5-Dimethoxy-4-[(propan-2-yl)oxy]phenyl}ethan-1-amine
Theoretical properties:
molecular_formula: C13H21NO3
molecular_weight: 239.31 g/mol
exact_mass: 239.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 53.7 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: Isoproscaline or 4-isopropoxy-3,5-dimethoxyphenethylamine is a psychedelic drug of the phenethylamine and scaline families related to mescaline. It is closely related to proscaline and was first synthesized by David E. Nichols and colleagues. The drug is taken orally.
Compound: ROXATIDINE ACETATE
SMILES: O=C(NCCCOc1cc(ccc1)CN2CCCCC2)COC(=O)C
InChIKey: SMTZFNFIKUPEJC-UHFFFAOYSA-N
Synonyms: ROXATIDINE ACETATE, 78628-28-1, Pifatidine, ZUP3LSD0DO, DTXSID2048325, ((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)carbamoyl)methyl acetate, ({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}carbamoyl)methyl acetate, RefChem:930911, DTXCID7028300, Aceroxatidine, Roxane, [2-oxo-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethyl] acetate, 2-Oxo-2-((3-(3-(piperidin-1-ylmethyl)phenoxy)propyl)amino)ethyl acetate, Aceroxatidine; Pifatidine, Acetamide, 2-(acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)-, Roxatidinum [Latin], Roxatidina [Spanish], Acetamide, 2-(acetyloxy)-N-[3-[3-(1-piperidinylmethyl)phenoxy]propyl]-, UNII-ZUP3LSD0DO, NCGC00167499-01, BRN 5829308, Roxatidine acetate [INN:BAN], SR-01000763240, 2-Oxo-2-({3-[3-(piperidin-1-ylmethyl)phenoxy]propyl}amino)ethyl acetate, roxatidine-acetate, 78628-28-1 (roxatidine acetate), 2-(Acetyloxy)-N-(3-(3-(1-piperidinylmethyl)phenoxy)propyl)acetamide, Roxatidine acetate (BAN), SCHEMBL1393, CHEMBL46102, orb1710746, ROXATIDINE ACETATE [MI], SCHEMBL29965995, CHEBI:94758, SMTZFNFIKUPEJC-UHFFFAOYSA-N, HMS2090N03, ROXATIDINE ACETATE [VANDF], DDA62828, HY-B0305, ROXATIDINE ACETATE [WHO-DD], BDBM50404032, T0157L, AKOS005066299, AC-8537, DB08806, DB-056321, CS-0013784, NS00099003, D08495, AB00698491-07, AB00698491_08, AB00698491_09, L013395, SR-01000763240-3, BRD-K81855038-003-12-1, BRD-K81855038-003-13-9, BRD-K81855038-003-14-7, Q20077596, 2-Oxo-2-[(3-{3-[(piperidin-1-yl)methyl]phenoxy}propyl)amino]ethyl acetate, ACETAMIDE, 2-(ACETYLOXY)-N-(3-(3-(1-PIPERIDINYLMETHYL)PHENOXY)PROPYL-
Theoretical properties:
molecular_formula: C19H28N2O4
molecular_weight: 348.4 g/mol
exact_mass: 348.20490738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 25
topological_polar_surface_area: 67.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 145-146 for HCl salt
Descriptions:
pubchem: Roxane is a member of piperidines.
chembl: ROXATIDINE ACETATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Roxatidine acetate is a specific and competitive histamine H2 receptor antagonist drug that is used to treat gastric ulcers, Zollinger–Ellison syndrome,  erosive esophagitis,  gastro-oesophageal reflux disease, and gastritis.
Pharmacodynamic studies showed that 150 mg of roxatidine acetate were optimal in suppressing gastric acid secretion, and that a single bedtime dose of 150 mg was more effective than a dose of 75 mg twice daily in terms of inhibiting nocturnal acid secretion.
It was patented in 1979 and approved for medical use in 1986. It is available in countries including China, Japan, Korea, Germany, Italy, the Netherlands, Greece, and South Africa.
Compound: 2,5-Dimethoxy-4-nitroamphetamine
SMILES: O=[N+]([O-])c1c(OC)cc(CC(N)C)c(c1)OC
InChIKey: JQJRESSXOVAECC-UHFFFAOYSA-N
Synonyms: 2,5-Dimethoxy-4-nitroamphetamine, 67460-68-8, 3FIV60666J, 1-(2,5-Dimethoxy-4-nitrophenyl)-2-aminopropane, J275.080E, DTXSID00874243, Benzeneethanamine, 2,5-dimethoxy-alpha-methyl-4-nitro-, RefChem:908828, DTXCID001012373, CHEMBL8301, 1-(2,5-dimethoxy-4-nitrophenyl)propan-2-amine, UNII-3FIV60666J, DON (PSYCHEDELIC), SCHEMBL1044696, BDBM50014996, L000870, Q4596794, 2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethylamine, (-)2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethylamine, (+/-)2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethylamine, 2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethylamine(DON), (+/-)-1-(2,5-DIMETHOXY-4-NITROPHENYL)-2-AMINOPROPANE, (+/-)-1-(4-NITRO-2,5-DIMETHOXYPHENYL)-2-AMINOPROPANE, BENZENEETHANAMINE, 2,5-DIMETHOXY-.ALPHA.-METHYL-4-NITRO-, 2-(2,5-Dimethoxy-4-nitro-phenyl)-1-methyl-ethylamine((R)-(-)-DON)
Theoretical properties:
molecular_formula: C11H16N2O4
molecular_weight: 240.26 g/mol
exact_mass: 240.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 90.3 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: 2,5-Dimethoxy-4-nitroamphetamine (DON) is a psychedelic drug of the phenethylamine, amphetamine, and DOx families. Unlike related drugs like DOB, it produces both pronounced hallucinogenic and amphetamine-like stimulant effects. The drug is taken orally.
It acts as a serotonin 5-HT2 receptor agonist, including of the serotonin 5-HT2A receptor. The drug produces psychedelic-like effects in animals.
DON was first described in the scientific literature by Ronald Coutts and Jerry Malicky by 1973. Its properties and effects in humans were described by Juan Sebastian Gomez-Jeria and colleagues in the mid-1980s. Subsequently, the drug was reviewed by Alexander Shulgin in his 1991 book PiHKAL (Phenethylamines I Have Known and Loved). DON was encountered as a novel designer drug in Japan by the late 2000s.
Compound: N-acetylglutamic acid
SMILES: O=C(O)C(NC(=O)C)CCC(=O)O
InChIKey: RFMMMVDNIPUKGG-UHFFFAOYSA-N
Synonyms: N-acetylglutamic acid, DTXSID00859595, RefChem:927033, DTXCID00202502, 2-acetamidopentanedioic acid, 5817-08-3, N-Acetyl-DL-glutamic acid, ACEGLUMATE, DL-Acetylglutamic acid, Acetyl-DL-glutamic acid, MFCD00063195, Glutamic acid, N-acetyl-, N-Acetyl-DL-glutamicAcid, (S)-2-acetamidopentanedioic acid, acetyl-glu, Maybridge1_002521, 2-acetamidopentanedioicacid, 339072-10-5, MLS002207281, DivK1c_001273, DL-Glutamic acid, N-acetyl-, SCHEMBL198970, orb1301940, SCHEMBL4983386, CHEMBL2142890, 2-(acetylamino)pentanedioic acid, HMS548K13, CHEBI:172431, RFMMMVDNIPUKGG-UHFFFAOYSA-N, NSC10854, EINECS 227-388-6, BBL012280, BTB 13546, EBC-47263, NSC 10854, NSC-10854, STK803143, AKOS005614049, AB02539, CS-W015958, FA41588, CDS1_000233, N-Acetylglutamic acid (Ac-DL-Glu-OH), NCGC00094839-01, NCGC00094839-02, AS-59424, SMR001306797, SY316728, DB-053163, NS00002099, ST45022118, D95099, N-Acetyl-D-Glutamic Acid pound>>AC-D-Glu-OH, EN300-7397724, AG-205/32710033, AG-205/32710037, F226468, Q307661, 102F8DF7-7489-46B2-80D2-B34561C2DF56
Theoretical properties:
molecular_formula: C7H11NO5
molecular_weight: 189.17 g/mol
exact_mass: 189.06372245 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 104 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Acetyl-Glu is a glutamic acid derivative.
chembl: ACEGLUMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: N-Acetylglutamic acid (also referred to as N-acetylglutamate, abbreviated NAG, chemical formula C7H11NO5)  is biosynthesized from glutamate and acetylornithine by ornithine acetyltransferase, and from glutamic acid and acetyl-CoA by the enzyme N-acetylglutamate synthase. The reverse reaction, hydrolysis of the acetyl group, is catalyzed by a specific hydrolase. It is the first intermediate involved in the biosynthesis of arginine in prokaryotes and simple eukaryotes and a regulator in the process known as the urea cycle that converts toxic ammonia to urea for excretion from the body in vertebrates.
Compound: 9H-Xanthene
SMILES: O1c2c(cccc2)Cc3c1cccc3
InChIKey: GJCOSYZMQJWQCA-UHFFFAOYSA-N
Synonyms: 9H-Xanthene, XANTHENE, Xanthan, Dibenzo[a,e]pyran, EINECS 202-194-4, BRN 0133939, 9-oxa-9,10-dihydroanthracene, UNII-A762Z8101Y, CHEBI:10057, AI3-01544, Dibenzopyran, tricyclic, NSC-46931, A762Z8101Y, DTXSID1059070, Dibenzo(a,e)pyran, 5-17-02-00252 (Beilstein Handbook Reference), 9HXanthene, 10H9Oxaanthracene, RefChem:195107, DTXCID9048778, CHEBI:36440, 202-194-4, 12,12-dimethyl-12H-benzo(a)xanthene, 12,12-dimethyl-12H-benzo[a]xanthene, GJCOSYZMQJWQCA-UHFFFAOYSA-N, InChI=1/C13H10O/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H, 92-83-1, 10H-9-Oxaanthracene, MFCD00005055, NSC 46931, xanthene-d2, Xanthenes, SMR000857210, xanthene-, Xanthene, 99%, 24624-32-6, SCHEMBL4267, MLS001333245, MLS001333246, SCHEMBL194519, SCHEMBL195110, SCHEMBL367854, SCHEMBL367855, SCHEMBL577897, CHEMBL486760, orb3029250, SCHEMBL1395921, SCHEMBL1395924, SCHEMBL2551780, SCHEMBL2749118, SCHEMBL8678593, SCHEMBL9339684, SCHEMBL15062681, SCHEMBL15062728, SCHEMBL16348648, SCHEMBL29378346, SCHEMBL30586075, PDK0402, HMS2231P24, HMS3371P15, NSC46931, ZAA62432, BDBM50599592, EBC-47147, SBB059332, AKOS016008734, CS-W017106, NCGC00247062-01, AS-56278, FX139287, SY051639, DB-057333, NS00019926, ST51044380, X0003, C01464, D70448, EN300-7407236, AE-562/43285774, F238819, Q413791, Z1255415427
Theoretical properties:
molecular_formula: C13H10O
molecular_weight: 182.22 g/mol
exact_mass: 182.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000847 [mmHg]
Descriptions:
pubchem: 9H-xanthene is a xanthene. It is a tautomer of a 3H-xanthene and a 4aH-xanthene.
chembl: XANTHENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xanthene (9H-xanthene, 10H-9-oxaanthracene) is the organic compound with the formula CH2[C6H4]2O. It is a yellow solid that is soluble in common organic solvents. Xanthene itself is an obscure compound, but many of its derivatives are useful dyes.