JAZL/ChemGist-CHON huggingface dataset:
Compound: Rotigaptide
SMILES: O=C(N1[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)NCC(=O)N)C)C[C@@H](C1)O)[C@@H]2N(C(=O)[C@H](NC(=O)C)Cc3ccc(O)cc3)CCC2
InChIKey: GFJRASPBQLDRRY-TWTQBQJDSA-N
Synonyms: Rotigaptide, 355151-12-1, ZP-123, ZP-123 (ZEALAND), GFA1W6KO7N, rotigaptida, Ac-d-Tyr-d-Pro-d-Hyp-Gly-d-Ala-Gly-NH2, (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide, rotigaptidum, (2R,4S)-1-((2R)-1-((2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carbonyl)-N-(2-(((2R)-1-((2-amino-2-oxoethyl)amino)-1-oxopropan-2-yl)amino)-2-oxoethyl)-4-hydroxypyrrolidine-2-carboxamide, ZP123 peptide, RefChem:179950, DTXCID10111515, Ac-Tyr-Pro-Hyp-Gly-Ala-Gly-NH2, (2R)-N-(carbamoylmethyl)-2-(2-(((2R,4S)-1-((2R)-1-((2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carbonyl)-4-hydroxypyrrolidin-2-yl)formamido)acetamido)propanamide, DTXSID80189024, GAP (WYETH), UNII-GFA1W6KO7N, Rotigaptide [USAN:INN], Rotigaptide [USAN], GAP 484, GAP 486, ZP123, ZP 123, Rotigaptide (USAN), Glycinamide, N-acetyl-D-tyrosyl-D-prolyl-(4S)-4-hydroxy-D-prolylglycyl-D-alanyl-, (2R,4S)-1-(Acetyl-D-tyrosyl-D-prolyl)-N-(2-(((R)-1-((2-amino-2-oxoethyl)amino)-1-oxopropan-2-yl)amino)-2-oxoethyl)-4-hydroxypyrrolidine-2-carboxamide, CHEMBL450656, GAP-486, ROTIGAPTIDE [INN], zp1-23, GTPL9214, orb1706692, SCHEMBL29359046, CHEBI:230093, C28H39N7O9, AKOS040742576, DB13067, Dipeptide 9f [PMID 19175320], DA-67291, MS-30756, HY-106225, CS-0025346, NS00071051, D05767, G17110, Q7370547, N-Acetyl-d-tyrosyl-d-prolyl-(4S)-4-hydroxy-d-prolylglycyl-d-alanylglycinamide, (2R,4S)-1-[(2R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]-N-[2-[[(1R)-2-[(2-amino-2-oxo-ethyl)amino]-1-methyl-2-oxo-ethyl]amino]-2-oxo-ethyl]-4-hydroxy-pyrrolidine-2-carboxamide
Theoretical properties:
molecular_formula: C28H39N7O9
molecular_weight: 617.7 g/mol
exact_mass: 617.28092585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 12
heavy_atom_count: 44
topological_polar_surface_area: 241 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Rotigaptide is a peptide.
chembl: ROTIGAPTIDE is a protein listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Rotigaptide (ZP-123) is a drug under clinical investigation for the treatment of cardiac arrhythmias – specifically atrial fibrillation. It is a peptide analog that has been shown to increase gap junction intercellular conductance in cardiac muscle cells. Gap junctions are protein channels that are responsible for conducting electrical impulses between cells in the heart to maintain normal rhythm. Gap junction modulation is a promising and novel mechanism of action for the treatment of cardiovascular disorders. Its peptide sequence is Ac-D-Tyr-D-Pro-D-Hyp-Gly-D-Ala-Gly-NH2.
Compound: MT-45
SMILES: N1(C2CCCCC2)CCN(C(c3ccccc3)Cc4ccccc4)CC1
InChIKey: IGBRRSIHEGCUEN-UHFFFAOYSA-N
Synonyms: MT-45, 1-cyclohexyl-4-(1,2-diphenylethyl)piperazine, 52694-55-0, MT 45, Q2640DPW33, DTXSID60961800, 1-cyclohexyl-4-(1,2-di(phenyl)ethyl)piperazine, 1-cyclohexyl-4-[1,2-di(phenyl)ethyl]piperazine, RefChem:159955, DTXCID10204133, IC 6 (analgesic), IC-6, UNII-Q2640DPW33, IC 6, 41537-67-1, Piperazine, 1-cyclohexyl-4-(1,2-diphenylethyl)-, (+-)-1-Cyclohexyl-4-(1,2-diphenylethyl)piperazine, (+,-)-1-Cyclohexyl-4-(1,2-diphenylethyl)piperazine, Piperazine, 1-cyclohexyl-4-(1,2-diphenylethyl)-, (+-)-, NSC 299236, CDEP, MT 45 [WHO-DD], MT45, SCHEMBL11504649, GTPL10724, IGBRRSIHEGCUEN-UHFFFAOYSA-N, AKOS028111434, NS00017625, NS00096448, NS00096449, 1-cyclohexyl-4-(1,2-diphenylethyl)-piperazine, C22728, Q6718304, 1- CYCLOHEXYL-4-(1,2-DIPHENYLETHYL)PIPERAZINE
Theoretical properties:
molecular_formula: C24H32N2
molecular_weight: 348.5 g/mol
exact_mass: 348.256549029 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MT-45 (IC-6) is an opioid analgesic drug invented in the 1970s by Dainippon Pharmaceutical Co. It is chemically a 1-substituted-4-(1,2-diphenylethyl) piperazine derivative, which is structurally unrelated to most other opioid drugs. Racemic MT-45 has around 80% the potency of morphine, with almost all opioid activity residing in the (S) enantiomer (the opposite stereochemistry from the related drug lefetamine). It has been used as a lead compound from which a large family of potent opioid drugs have been developed, including full agonists, partial agonists, and antagonists at the three main opioid receptor subtypes. Fluorinated derivatives of MT-45 such as 2F-MT-45 are significantly more potent as μ-opioid receptor agonists, and one of its main metabolites 1,2-diphenylethylpiperazine also blocks NMDA receptors.
Compound: AD-1211
SMILES: Oc1cc(ccc1)CC(N2CCN(CC=C(C)C)CC2)c3ccccc3
InChIKey: WLHCNEPBQJOHKW-UHFFFAOYSA-N
Synonyms: AD-1211, 7YT87DVF55, RefChem:915131, 76567-26-5, 83374-58-7, Phenol, 3-(2-(4-(3-methyl-2-buten-1-yl)-1-piperazinyl)-2-phenylethyl)-, 1-Mbhppep, 1-(3-Methyl-2-butenyl)-4-((1R)-1-phenyl-2-(3-hydroxyphenyl)ethyl)piperazine, Phenol, 3-(2-(4-(3-methyl-2-butenyl)-1-piperazinyl)-2-phenylethyl)-, (+/-)-, 1-(3-Methyl-2-butenyl)-4-(2-(3-hydroxyphenyl)-1-phenylethyl)piperazine, UNII-7YT87DVF55, CHEMBL1193343, SCHEMBL10878294, SCHEMBL29769894, DTXSID00997906, Q4650970, Phenol, 3-(2-(4-(3-methyl-2-butenyl)-1-piperazinyl)-2-phenylethyl)-, 3-{2-[4-(3-METHYLBUT-2-EN-1-YL)PIPERAZIN-1-YL]-2-PHENYLETHYL}PHENOL
Theoretical properties:
molecular_formula: C23H30N2O
molecular_weight: 350.5 g/mol
exact_mass: 350.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 26.7 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: AD-1211 is an opioid analgesic drug invented in the 1970s by Dainippon Pharmaceutical Co. It is chemically a 1-substituted-4-prenyl-piperazine derivative, which is structurally unrelated to most other opioid drugs. The (S)-enantiomers in this series are more active as opioid agonists, but the less active (R)-enantiomer of this compound, AD-1211, is a mixed agonist–antagonist at opioid receptors with a similar pharmacological profile to pentazocine, and has atypical opioid effects with little development of tolerance or dependence seen after extended administration in animal studies.
Compound: CHEMBL4212131
SMILES: Oc1c2c(cc(c1)O)C3C(c4ccc(O)cc4)c5c(O)cc(cc5C3C2c6ccc(O)cc6)O
InChIKey: YNVJOQCPHWKWSO-UHFFFAOYSA-N
Synonyms: CHEMBL4212131, SCHEMBL13004140, 5,10-bis-(4-hydroxy-phenyl)-4b,5,9b,10-tetrahydro-indeno[2,1-a]indene-1,3,6,8-tetraol
Theoretical properties:
molecular_formula: C28H22O6
molecular_weight: 454.5 g/mol
exact_mass: 454.14163842 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 34
topological_polar_surface_area: 121 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 3-Hydroxypropanal
SMILES: O=CCCO
InChIKey: AKXKFZDCRYJKTF-UHFFFAOYSA-N
Synonyms: 3-Hydroxypropanal, 2134-29-4, 3-Hydroxypropionaldehyde, Reuterin, beta-Hydroxypropionaldehyde, S5F79YAO6U, DTXSID4062199, CHEBI:17871, RefChem:502593, I0NJE782CV, DTXCID1036464, 218-365-1, 3-HPA, Propanal, 3-hydroxy-, 3-oxo-1-propanol, Hydracrolein, hydracrylaldehyde, MFCD17281015, 118606-97-6, beta-Hydroxypropanal, Reuterin?, b-Hydroxypropanal, 3-oxidanylpropanal, b-Hydroxypropionaldehyde, 3-hydroxy-propionaldehyde, UNII-S5F79YAO6U, SCHEMBL50638, SCHEMBL60558, .BETA.-HYDROXYPROPANAL, orb3027179, SCHEMBL1868426, SCHEMBL1869554, SCHEMBL2461119, SCHEMBL3574936, SCHEMBL8539107, HY-N8461, .BETA.-HYDROXYPROPIONALDEHYDE, EINECS 218-365-1, AKOS007930810, GS-0048, SY045708, DB-183476, CS-0144520, NS00026845, C00969, EN300-2995116, F862459, Q7317628
Theoretical properties:
molecular_formula: C3H6O2
molecular_weight: 74.08 g/mol
exact_mass: 74.036779430 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 5
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-hydroxypropanal is a member of propanals and an alpha-CH2-containing aldehyde.
wikipedia: Reuterin (3-hydroxypropionaldehyde) is the organic compound with the formula HOCH2CH2CHO.  It is a bifunctional molecule, containing both a hydroxy and aldehyde functional groups.
The name reuterin is derived from Limosilactobacillus reuteri, which produces the compound biosynthetically from glycerol as a broad-spectrum antibiotic (bacteriocin). L. reuteri itself is named after the microbiologist Gerhard Reuter, who did early work in distinguishing it as a distinct species.
Compound: 5-(Nonyloxy)tryptamine
SMILES: O(c1cc2c([nH]cc2CCN)cc1)CCCCCCCCC
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Synonyms: 5-(Nonyloxy)tryptamine, 5-Nonyloxytryptamine, 157798-12-4, 2-(5-nonoxy-1H-indol-3-yl)ethanamine, 5-(Nonyloxy)-1H-indole-3-ethanamine, TV6CHD9VPT, 1H-Indole-3-ethanamine, 5-(nonyloxy)-, DTXSID4058653, CHEBI:64149, 2-[5-(nonyloxy)-1H-indol-3-yl]ethanamine, 2-(5-(nonyloxy)-1H-indol-3-yl)ethanamine, RefChem:913221, DTXCID1032305, O-nonylserotonin, 5-(Nonyloxy)-tryptamine, CHEMBL97450, 3-(2-aminoethyl)-5-nonyloxyindole, 1H-Indole-3-ethanamine,5-(nonyloxy)-, NCGC00024858-01, Tocris-0901, UNII-TV6CHD9VPT, 2-(5-Nonyloxy-1H-indol-3-yl)-ethylamine, Biomol-NT_000115, 2-[5-(nonyloxy)-1H-indol-3-yl]ethan-1-amine, GTPL106, BPBio1_000133, SCHEMBL2335932, HGA79812, BDBM50039947, EX-A12302, NCGC00024858-02, PD047537, L000965, Q4639557, BRD-K08219523-001-01-9, BRD-K08219523-034-01-0
Theoretical properties:
molecular_formula: C19H30N2O
molecular_weight: 302.5 g/mol
exact_mass: 302.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 11
heavy_atom_count: 22
topological_polar_surface_area: 51 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-nonyloxytryptamine is a tryptamine derivative that consists of serotonin bearing an additional O-nonyl substituent. 5-HT1B selective agonist, several times more potent than sumatriptan and inactive as a 5-HT1A agonist (Ki at 5-HT1B = 1 nM, selectivity over 5-HT1A > 300-fold). It has a role as a serotonergic agonist. It is a member of tryptamines, an aromatic ether and a primary amino compound. It is functionally related to a serotonin. It is a conjugate base of a 5-nonyloxytryptaminium(1+).
chebi: A tryptamine derivative that consists of serotonin bearing an additional <em>O</em>-nonyl substituent. 5-HT<small><sub>1B</sub></small> selective agonist, several times more potent than sumatriptan and inactive as a 5-HT<small><sub>1A</sub></small> agonist (Ki at 5-HT<small><sub>1B</sub></small> = 1 nM, selectivity over 5-HT<small><sub>1A</sub></small> > 300-fold).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-(Nonyloxy)tryptamine (5-NOT) is a tryptamine derivative which acts as a selective agonist at the 5-HT1B receptor. Increasing the O-alkoxy chain length in this series gives generally increasing potency and selectivity for 5-HT1B, with highest activity found for the nonyloxy derivative, having a 5-HT1B binding affinity of 1.0 nM, and around 300-fold selectivity over the related 5-HT1A receptor.
SMILES: O1[C@@H](Oc2cc(O)cc(c2)/C=C/c3cc(O)c(O)cc3)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: PERPNFLGJXUDDW-CUYWLFDKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenoid that is piceatannol substituted at position 3 by a β-<small>D</small>-glucosyl residue.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Macelignan
SMILES: O1c2c(ccc(c2)C[C@H]([C@H](Cc3cc(OC)c(O)cc3)C)C)OC1
InChIKey: QDDILOVMGWUNGD-UONOGXRCSA-N
Synonyms: Macelignan, 107534-93-0, Phenol, 4-((2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxy-, 8PP3614Z43, (8R,8'S)-7-(3,4-methylenedioxyphenyl)-7'-(4-hydroxy-3-methoxyphenyl)-8,8'-dimethylbutane, DTXSID00148077, RefChem:925126, 4-(4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol, DTXCID6070568, ANWULIGAN, Anwulignan, (+)-Anwulignan, austrobailignan 6, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, 4-((2S,3R)-4-(benzo[d][1,3]dioxol-5-yl)-2,3-dimethylbutyl)-2-methoxyphenol, MFCD09953803, MLS000728494, SMR000445701, (+)-Anwulignan;Anwuligan, 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethyl-butyl]-2-methoxy-phenol, DL-anwulignan, UNII-8PP3614Z43, HMS2219A18, Macelignan (Standard), CHEMBL254071, orb1303639, orb3139390, SCHEMBL1783132, Macelignan, >=98% (HPLC), SCHEMBL31238164, BDBM90735, CHEBI:94153, HY-N0064R, cid_10404245, QDDILOVMGWUNGD-UONOGXRCSA-N, HMS3886J18, HY-N0064, s9146, AKOS037645016, CCG-267793, CS-3657, DB14129, EBC-615839, FA42752, 4-[(2S,3R)-4-(2H-1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, AC-33989, AS-56147, DA-61151, NS00070823, Q6723225, BRD-K94948151-001-07-4, 4-[(2S,3R)-4-(1,3-dioxaindan-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol, (2r,3s)-1-(3,4-methylenedioxyphenyl)-2,3-dimethyl-4-(4-hydroxy-3-methoxyphenyl)-butane
Theoretical properties:
molecular_formula: C20H24O4
molecular_weight: 328.4 g/mol
exact_mass: 328.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 24
topological_polar_surface_area: 47.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-[(2S,3R)-4-(1,3-benzodioxol-5-yl)-2,3-dimethylbutyl]-2-methoxyphenol is a lignan.
chembl: AUSTROBAILIGNAN 6 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Macelignan (Anwulignan) is a lignan. It can be found in Myristica fragrans, the nutmeg.
Compound: 36052-37-6
SMILES: O=C1c2c(O[C@@H](C1)c3ccccc3)cc(O)cc2OC
InChIKey: QQQCWVDPMPFUGF-ZDUSSCGKSA-N
Synonyms: 36052-37-6, (-)-alpinetin, 5-O-Methylpinocembrin, RefChem:1049079, (S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one, (S)-7-Hydroxy-5-methoxyflavanone, 7-hydroxy-5-methoxyflavanone, Alpinetin, (S)-, (2S)-7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one, SX3EL59QD8, 4H-1-Benzopyran-4-one, 2,3-dihydro-7-hydroxy-5-methoxy-2-phenyl-, (2S)-, MFCD00238532, (2S)-7-Hydroxy-5-methoxy-2-phenyl-2,3-dihydro-4H-1-benzopyran-4-one, 5-Methoxy-7-hydroxyflavanone, (2S)-7-hydroxy-5-methoxy-2-phenyl-chroman-4-one, (S)-ALPINETIN, pinocembrin 5-methyl ether, UNII-SX3EL59QD8, CHEMBL254825, orb1303637, orb3140587, SCHEMBL1460821, SCHEMBL29722583, HY-N0625A, DTXSID80189620, CHEBI:229049, QQQCWVDPMPFUGF-ZDUSSCGKSA-N, (2s)-7-hydroxy-5-methoxyflavanone, s3875, (2S)-7-hydroxy-5-methoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-one, AKOS015896758, CCG-267158, EBC-615463, FH65556, AC-34711, Alpinetin, from Alpinia katsumadae Hayata, AS-56086, CS-0016792, ST50331540, (2S)-7-hydroxy-5-methoxy-2-phenylchroman-4-one, Q4735601, (2S)-2,3-DIHYDRO-7-HYDROXY-5-METHOXY-2-PHENYL-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 2,3-DIHYDRO-7-HYDROXY-5-METHOXY-2-PHENYL-, (S)-
Theoretical properties:
molecular_formula: C16H14O4
molecular_weight: 270.28 g/mol
exact_mass: 270.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alpinetin is an ether and a member of flavonoids.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Alpinetin is a phytochemical isolated from a variety of plants including those of the genus Alpinia.  It is going through tests to see if it is a vasorelaxant.
Compound: (2S,3R)-Astilbin; NSC 245342
SMILES: O=C1c2c(OC(C1OC3OC(C(O)C(C3O)O)C)c4ccc(O)cc4)cc(O)cc2O
InChIKey: VQUPQWGKORWZII-UHFFFAOYSA-N
Synonyms: (2S,3R)-Astilbin; NSC 245342, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3-dihydrochromen-4-one, Engeletin [M+H]+, Aromadendrin 3-rhamnoside, SCHEMBL13360568, FBA98758, AKOS032948357
Theoretical properties:
molecular_formula: C21H22O10
molecular_weight: 434.4 g/mol
exact_mass: 434.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 3
heavy_atom_count: 31
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Metomidate
SMILES: O=C(OC)c1n(cnc1)C(c2ccccc2)C
InChIKey: FHFZEKYDSVTYLL-UHFFFAOYSA-N
Synonyms: Metomidate, 5377-20-8, Methoxymol, Aquacalm, Metomidato, Metomidatum, 1H-Imidazole-5-carboxylic acid, 1-(1-phenylethyl)-, methyl ester, Z18ZYL8Y51, R-7315, Methyl 1-(alpha-methylbenzyl)imidazole-5-carboxylate, DTXSID1048411, methoximol, RefChem:56432, DTXCID9028384, 226-368-4, Methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate, methyl 3-(1-phenylethyl)imidazole-4-carboxylate, Hypnodil, Metomidate (INN), Methomidate, METOMIDATE [INN], Methoxymol R7315, Methyl 1-(.alpha.-methylbenzyl)imidazole-5-carboxylate, Methoxymol R-7315, Metomidate [INN:BAN], Metomidatum [INN-Latin], Metomidato [INN-Spanish], Etomidate EP Impurity B, NCGC00073457-03, EINECS 226-368-4, R 7315, BRN 0659586, UNII-Z18ZYL8Y51, Etomidate impurity B, METOMIDATE [MI], Etomidate impurity B CRS, TimTec1_008449, (+/-)-METOMIDATE, SCHEMBL491910, CHEMBL494039, CHEBI:188672, HMS1558A01, Etomidate EP Impurity B; Metomidate, Imidazole-5-carboxylic acid, 1-(.alpha.-methylbenzyl)-, methyl ester, Imidazole-5-carboxylic acid, 1-(alpha-methylbenzyl)-, methyl ester, STK331722, AKOS000548918, AKOS021997987, NCGC00073457-02, NCGC00087871-02, AC-24333, ST066189, ETOMIDATE IMPURITY B [EP IMPURITY], NS00044183, methyl 1-(phenylethyl)imidazole-5-carboxylate, D08210, F78045, Q6824219, ETOMIDATE IMPURITY, METOMIDATE- [USP IMPURITY], Methyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate #, 1H-Imidazole-5-carboxylicacid, 1-(1-phenylethyl)-, methyl ester
Theoretical properties:
molecular_formula: C13H14N2O2
molecular_weight: 230.26 g/mol
exact_mass: 230.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 44.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methomidate is a member of imidazoles.
chembl: METOMIDATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Metomidate is a non-barbiturate imidazole that was discovered by Janssen Pharmaceutica in 1965 and under the names (Hypnodil, Nokemyl) is sold as a sedative-hypnotic drug used in Europe to treat humans and for veterinary purposes.
11C-labelled metomidate (11C-metomidate), may be used with positron emission tomography (PET). For instance, to detect tumors of adrenocortical origin.
Compound: Ginkgotoxin
SMILES: O(Cc1c(O)c(ncc1CO)C)C
InChIKey: SVINQHQHARVZFF-UHFFFAOYSA-N
Synonyms: Ginkgotoxin, 1464-33-1, 4'-O-methylpyridoxine, 4-Methoxypyridoxine, 4-Methoxymethylpyridoxine, 3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, 4-O-Methylpyridoxine, 4-O-methoxypyridoxine, BSN7F3YJ95, DTXSID00163366, RefChem:639962, DTXCID7085857, 5-(hydroxymethyl)-4-(methoxymethyl)-2-methylpyridin-3-ol, alpha(sup 4)-O-Methylpyridoxol, 3-HYDROXY-5-HYDROXYMETHYL-4-METHOXYMETHYL-2-METHYLPYRIDINE, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 4'-Methoxypyridoxine, MFCD00464810, 5-(hydroxymethyl)-4-(methoxymethyl)-2-methyl-pyridin-3-ol, BRN 0150788, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol; 4-Methoxypyridoxine;4'-Methoxypyridoxine; 4'-O-Methylpyridoxine;5-Hydroxy-3-(hydroxymethyl)-4-(methoxymethyl)-6-methylpyridine; alpha4-O-Methylpyridoxol, GT0, 4en4, alpha4-O-Methylpyridoxol, UNII-BSN7F3YJ95, 5-21-05-00494 (Beilstein Handbook Reference), orb1908965, SCHEMBL9127650, Ginkgotoxin, analytical standard, CHEMBL1076875, SCHEMBL29462283, CHEBI:166575, SVINQHQHARVZFF-UHFFFAOYSA-N, GLXC-22851, .alpha.(sup 4)-O-Methylpyridoxol, 4-O-Methylpyridoxine (Ginkgotoxin), HY-N8157, AKOS006272520, EBC-616815, MS-22979, DB-063662, CS-0140215, NS00094587, 4 inverted exclamation marka-O-Methylpyridoxine, E88579, Q5563158, 3-Pyridinemethanol,5-hydroxy-4-(methoxymethyl)-6-methyl-, 5-Hydroxy-4-(methoxymethyl)-6-methyl-3-pyridinemethanol, 9CI
Theoretical properties:
molecular_formula: C9H13NO3
molecular_weight: 183.20 g/mol
exact_mass: 183.08954328 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 62.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 181 °C
Descriptions:
pubchem: Ginkgotoxin is a member of pyridines.
chembl: GINKGOTOXIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ginkgotoxin (4'-O-methylpyridoxine) is a neurotoxin naturally occurring in Ginkgo biloba. It is an antivitamin structurally related to vitamin B6 (pyridoxine). It has the capacity to induce epileptic seizures.