JAZL/ChemGist-CHON huggingface dataset:
Compound: Spinorphin
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c2c(cccc2)[nH]c1)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)Cc4ccc(O)cc4)CCC3
InChIKey: BXIFNVGZIMFBQB-DYDSHOKNSA-N
Synonyms: Spinorphin, 137201-62-8, Leu-val-val-tyr-pro-trp-thr, DTXSID70160105, (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid, L-Threonine, N-(N-(1-(N-(N-(N-L-leucyl-L-valyl)-L-valyl)-L-tyrosyl)-L-prolyl)-L-tryptophyl)-, (2S,3R)-2-(((2S)-2-(((2S)-1-((2S)-2-(((2S)-2-(((2S)-2-(((2S)-2-amino-4-methylpentanoyl)amino)-3-methylbutanoyl)amino)-3-methylbutanoyl)amino)-3-(4-hydroxyphenyl)propanoyl)pyrrolidine-2-carbonyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-hydroxybutanoic acid, RefChem:184704, leucyl--valyl-valyl-tyrosyl-prolyl-tryptophyl-threonine, DTXCID3082596, LVVYPWT, L-Threonine, L-leucyl-L-valyl-L-valyl-L-tyrosyl-L-prolyl-L-tryptophyl-, CHEMBL395493, LVV-hemorphin-4, L-leucyl-L-valyl-L-valyl-L-tyrosyl-L-prolyl-L-tryptophyl-L-threonine, Leucyl-valyl-valyl-tyrosyl-prolyl-tryptophyl-threonine, GTPL1026, orb1298920, SCHEMBL25217672, SCHEMBL29977609, CHEBI:172845, C45H64N8O10, HY-P1044, BDBM50219120, MFCD00671447, AKOS024457342, AC-33668, TS-09808, DB-230577, CS-0025001, Q7577645, (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoic acid
Theoretical properties:
molecular_formula: C45H64N8O10
molecular_weight: 877.0 g/mol
exact_mass: 876.47454027 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 10
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 21
heavy_atom_count: 63
topological_polar_surface_area: 285 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Spinorphin is an oligopeptide.
wikipedia: Spinorphin is an endogenous, non-classical opioid peptide of the hemorphin family first isolated from the bovine spinal cord (hence the prefix spin-) and acts as a regulator of the enkephalinases, a class of enzymes that break down endogenous the enkephalin peptides. It does so by inhibiting the enzymes aminopeptidase N (APN), dipeptidyl peptidase III (DPP3), angiotensin-converting enzyme (ACE), and neutral endopeptidase (NEP). Spinorphin is a heptapeptide and has the amino acid sequence Leu-Val-Val-Tyr-Pro-Trp-Thr (LVVYPWT). It has been observed to possess antinociceptive, antiallodynic, and anti-inflammatory properties. The mechanism of action of spinorphin has not been fully elucidated (i.e., how it acts to inhibit the enkephalinases), but it has been found to act as an antagonist of the P2X3 receptor,  and as a weak partial agonist/antagonist of the FP1 receptor.
Compound: tynorphin
SMILES: O=C(N[C@H](C(=O)O)Cc1c2c(cccc2)[nH]c1)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)Cc4ccc(O)cc4)CCC3
InChIKey: WLWBANYDSJWZBI-IIZANFQQSA-N
Synonyms: tynorphin, SCHEMBL29804127, SCHEMBL31071616, Q7860568
Theoretical properties:
molecular_formula: C35H46N6O7
molecular_weight: 662.8 g/mol
exact_mass: 662.34279783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 14
heavy_atom_count: 48
topological_polar_surface_area: 207 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Tynorphin is a synthetic opioid peptide which is a potent and competitive inhibitor of the enkephalinase class of enzymes which break down the endogenous enkephalin peptides. It specifically inactivates dipeptidyl aminopeptidase III (DPP3) with very high efficacy, but also inhibits neutral endopeptidase (NEP), aminopeptidase N (APN), and angiotensin-converting enzyme (ACE) to a lesser extent. It has a pentapeptide structure with the amino acid sequence Val-Val-Tyr-Pro-Trp (VVYPW).
Tynorphin was discovered in an attempt to develop an enkephalinase inhibitor of greater potency than spinorphin.
Compound: Hemorphin 4
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)Cc1c2c(cccc2)[nH]c1)[C@H]3N(C(=O)[C@@H](N)Cc4ccc(O)cc4)CCC3
InChIKey: WEGGKZQIJMQCGR-RECQUVTISA-N
Synonyms: Hemorphin 4, 103930-64-9, Hemorphin-4, Tyr-pro-trp-thr, Tyrosyl-prolyl-tryptophyl-threonine, DTXSID20908670, L-Threonine, N-(N-(1-L-tyrosyl-L-prolyl)-L-tryptophyl)-, RefChem:145554, DTXCID801337745, (2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoic acid, L-tyrosyl-L-prolyl-L-tryptophyl-L-threonine, L-Threonine,L-tyrosyl-L-prolyl-L-tryptophyl-, CHEMBL245223, orb1987080, SCHEMBL29350618, SCHEMBL29471736, CHEBI:177600, AKOS040746888, N-{Hydroxy[(2S)-1-L-tyrosylpyrrolidin-2-yl]methylidene}-L-tryptophyl-L-threonine
Theoretical properties:
molecular_formula: C29H35N5O7
molecular_weight: 565.6 g/mol
exact_mass: 565.25364847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 41
topological_polar_surface_area: 198 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hemorphin-4 is an oligopeptide.
wikipedia: Hemorphin-4 is an endogenous opioid peptide of the hemorphin family which possesses antinociceptive properties and is derived from the β-chain of hemoglobin in the bloodstream. It contains a tetrapeptide core with the amino acid sequence Tyr-Pro-Trp-Thr. Hemorphin-4 serves as a opioid receptor ligand that has affinities for the μ-, δ-, and κ-opioid receptors in the same range as the structurally related β-casomorphins, although affinity to the κ-opioid receptor is markedly higher in comparison. It acts as an agonist at these sites. It presents high affinity for other receptors such as angiotensin IV, bombesin subtype 3 (hBRS-3), and the corticotropin releasing factor (CRF). Even though it exhibits lower binding affinity for opioid receptors relative to traditional opioid peptides such as endorphins and enkephalins; it may still influence opioid receptor systems due to its high tissue concentration.
Compound: 457893-92-4
SMILES: O=C(N1CCC(c2ccccc2)(C(=O)CCC)CC1)[C@H](NC(=O)[C@@H](N)Cc3n(cnc3)C)Cc4ccc(OC)cc4
InChIKey: GULVVTHHUIIMRL-WUFINQPMSA-N
Synonyms: 457893-92-4, BMS-470539, RSN3ADT27Y, BMS470539, 1-(1-(3-Methyl-L-histidyl-O-methyl-D-tyrosyl)-4-phenyl-4-piperidinyl)-1-butanone, 1-[1-(3-Methyl-L-histidyl-O-methyl-D-tyrosyl)-4-phenyl-4-piperidinyl]-1-butanone, RefChem:907136, (2S)-2-Amino-N-[(2R)-1-(4-butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-(3-methylimidazol-4-yl)propanamide, CHEMBL14642, SCHEMBL29702095, DTXSID60432747, 2-Amino-N-[2-(4-butyryl-4-phenyl-piperidin-1-yl)-1-(4-methoxy-benzyl)-2-oxo-ethyl]-3-(3-methyl-3H-imidazol-4-yl)-propionamide, BDBM50125749, BMS 470539, NCGC00370792-04, HY-15616, CS-0007865, 1-Butanone, 1-[1-(3-methyl-L-histidyl-O-methyl-D-tyrosyl)-4-phenyl-4-piperidinyl]-, 1H-Imidazole-5-propanamide, alpha-amino-N-[(1R)-1-[(4-methoxyphenyl)methyl]-2-oxo-2-[4-(1-oxobutyl)-4-phenyl-1-piperidinyl]ethyl]-1-methyl-, (alphaS)-, N-[(2R)-1-(4-Butanoyl-4-phenylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-methyl-L-histidinamide
Theoretical properties:
molecular_formula: C32H41N5O4
molecular_weight: 559.7 g/mol
exact_mass: 559.31585481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 12
heavy_atom_count: 41
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: BMS-470539 is a small-molecule experimental drug which acts as a potent and highly selective full agonist of the MC1 receptor. It was discovered in 2003 as part of an effort to understand the role of the MC1 receptor in immunomodulation, and has since been used in scientific research to determine its role in inflammatory processes. The compound was designed with the intention of mimicking the central His-Phe-Arg-Trp pharmacophore of the melanocortins, and this proved to be successful based on its favorable pharmacodynamic profile.
Compound: Pildralazine
SMILES: OC(CN(c1nnc(NN)cc1)C)C
InChIKey: KYIAWOXNPBANEW-UHFFFAOYSA-N
Synonyms: Pildralazine, Propyldazine, 64000-73-3, Propildazine, Pildralazina, Pildralazinum, FU2BGC781U, DTXSID7043746, 3(2H)-Pyridazinone, 6-((2-hydroxypropyl)methylamino)-, hydrazone, 3-hydrazino-6-((2-hydroxypropyl)methylamino)pyridazine, RefChem:174244, DTXCID5023746, Pildralazine [INN], 1-[(6-hydrazinylpyridazin-3-yl)-methylamino]propan-2-ol, Pildralazinum [Latin], 1-[(6-hydrazinylpyridazin-3-yl)(methyl)amino]propan-2-ol, Pildralazina [Spanish], CCRIS 5384, UNII-FU2BGC781U, BRN 0649354, 1-((6-Hydrazinylpyridazin-3-yl)(methyl)amino)propan-2-ol, PILDRALAZINE [MI], 5-25-18-00060 (Beilstein Handbook Reference), SCHEMBL309115, orb1744574, CHEMBL2107172, CHEBI:134858, (+-)-1-((6-Hydrazino-3-pyridazinyl)methylamino)-2-propanol, AKOS006273428, HY-106471, CS-0025881, Q7193849, 3-hydrazino-6-[(2-hydroxypropyl)-methylamino]-pyridazin, (+/-)-1-((6-HYDRAZINO-3-PYRIDAZINYL)METHYLAMINO)-2-PROPANOL
Theoretical properties:
molecular_formula: C8H15N5O
molecular_weight: 197.24 g/mol
exact_mass: 197.12766012 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 14
topological_polar_surface_area: 87.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pildralazine is a dialkylarylamine and a tertiary amino compound.
wikipedia: Pildralazine (Atensil), also known as propyldazine or propildazine, is an antihypertensive and vasodilator.
Compound: pregn-4-en-3,6,20-trione
SMILES: O=C1C2=CC(=O)CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1)CC[C@@H]4C(=O)C)C)C
InChIKey: LASCNIPXMJNRGS-HGUQNLGYSA-N
Synonyms: pregn-4-en-3,6,20-trione, RefChem:104891, 6-Ketoprogesterone, 2243-08-5, Pregn-4-ene-3,6,20-trione, 6-Oxoprogesterone, 4-PREGNEN-3,6,20-TRIONE, 2698PNJ55U, UNII-2698PNJ55U, (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione, NSC 76757, NSC-76757, (8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-7,8,9,11,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6(2H,10H)-dione, Progesterone 6-Oxo Impurity, NSC76757, Progesterone Impurity 17, SCHEMBL37618, CHEMBL3138672, DTXSID90945113, MFCD00199870, G78067, (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthrene-3,6(2H)-dione
Theoretical properties:
molecular_formula: C21H28O3
molecular_weight: 328.4 g/mol
exact_mass: 328.20384475 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Homprenorphine
SMILES: O1c2c(OC)ccc3c2C45C1C6(OC)C=CC4(C(N(CC7CC7)CC5)C3)CC6C(O)(CC)C
InChIKey: QRKTXOUBZSDKCE-UHFFFAOYSA-N
Synonyms: Homprenorphine, 2-[5-(Cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-2-ol, DTXSID80864687, NS00124765, Q5891858, 2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-18,19-didehydro-7,8-dihydro-4,5-epoxy-6,14-ethenomorphinan-7-yl]butan-2-ol, 2-[17-(Cyclopropylmethyl)-3,6-dimethoxy-7,8-didehydro-18,19-dihydro-4,5-epoxy-6,14-ethenomorphinan-18-yl]butan-2-ol
Theoretical properties:
molecular_formula: C28H37NO4
molecular_weight: 451.6 g/mol
exact_mass: 451.27225866 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 33
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Homprenorphine (M-5202; R&S-5205-M) is an opioid analgesic of the thebaine series which was synthesized and assayed in 1967, but was not further studied and was never marketed.
Compound: Pentabamate
SMILES: O=C(OC(C(C(OC(=O)N)C)C)C)N
InChIKey: XAIVVICFVUFHEP-UHFFFAOYSA-N
Synonyms: Pentabamate, 5667-70-9, (4-carbamoyloxy-3-methylpentan-2-yl) carbamate, 2,4-Pentanediol, 3-methyl-, dicarbamate, 4-(carbamoyloxy)-3-methylpentan-2-yl carbamate, 8871ZB4UGC, 3-METHYLPENTANE-2,4-DIYL DICARBAMATE, Pentabamat, Pentabamate [USAN:INN], UNII-8871ZB4UGC, Pentabamato, 3-Methyl-2,4-pentanediol dicarbamate, 1,2,3-Trimethyltrimethylenedicarbamate, PENTABAMATE [INN], Pentabamate (USAN/INN), PENTABAMATE [USAN], SCHEMBL636717, CHEMBL2105353, DTXSID20863593, AKOS033866463, FP170562, NS00126542, D05414, EN300-255561, Carbamic acid, 1,2,3-trimethyltrimethylene ester, Q7164920, Z1269157981
Theoretical properties:
molecular_formula: C8H16N2O4
molecular_weight: 204.22 g/mol
exact_mass: 204.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
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:
wikipedia: Pentabamate (S-109) is a tranquilizer of the carbamate family.
Compound: Cyclarbamate
SMILES: O=C(OCC1(CCCC1)COC(=O)Nc2ccccc2)Nc3ccccc3
InChIKey: IRZVVDMCEZNNCW-UHFFFAOYSA-N
Synonyms: Cyclarbamate, 5779-54-4, Ciclarbamato, Cyclarbamatum, CYCLOPENTAPHENE, 1,1-Cyclopentanedimethanol dicarbanilate, C-1428, Cyclarbamate [INN:BAN:DCF], DTXSID60206480, 779291866J, Cyclarbamate (INN:BAN:DCF), RefChem:906579, DTXCID60128971, 1,1-Cyclopentanedimethanol, 1,1-bis(phenylcarbamate), 227-302-7, [1-(phenylcarbamoyloxymethyl)cyclopentyl]methyl N-phenylcarbamate, Calmalone; Camalon; Casmalon; Cyclopentaphene, Cyclarbamatum [INN-Latin], Ciclarbamato [INN-Spanish], Cyclarbamat, EINECS 227-302-7, UNII-779291866J, CYCLARBAMATE [MI], M 906, CYCLARBAMATE [INN], C 1428, SCHEMBL547006, orb1697633, CHEMBL2104142, CHEBI:135553, IRZVVDMCEZNNCW-UHFFFAOYSA-N, AKOS040751345, NS00033791, Q5198119, (Cyclopentane-1,1-diyl)bis(methylene) bis(phenylcarbamate)
Theoretical properties:
molecular_formula: C21H24N2O4
molecular_weight: 368.4 g/mol
exact_mass: 368.17360725 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 27
topological_polar_surface_area: 76.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclarbamate is a carbamate ester.
wikipedia: Cyclarbamate (INN; Casmalon), also known as cyclopentaphene, is a muscle relaxant and tranquilizer of the carbamate family which has been marketed by Cassenne in France since 1961.
Compound: NISOBAMATE
SMILES: O=C(OCC(C(CC)C)(COC(=O)N)C)NC(C)C
InChIKey: CBDPCXYQNVDTMW-UHFFFAOYSA-N
Synonyms: NISOBAMATE, 25269-04-9, Nisobamato, Nisobamatum, W-1015, 47OD817EW2, Carbamic acid, (1-methylethyl)-, 2-(((aminocarbonyl)oxy)methyl)-2,3-dimethylpentyl ester, 2-(Hydroxymethyl)-2,3-dimethylpentyl isopropylcarbamate carbamate(ester), 2-sec-butyl-N-isopropyl-2-methyl-1,3-propanediol dicarbamate, RefChem:908946, 2-(((Aminocarbonyl)oxy)methyl)-2,3-dimethylpentyl N-(1-methylethyl)carbamate, W 1015, [2-(carbamoyloxymethyl)-2,3-dimethylpentyl] N-propan-2-ylcarbamate, Nisobamate [USAN:INN], Nisobamatum [INN-Latin], Nisobamato [INN-Spanish], UNII-47OD817EW2, W1015, NISOBAMATE [INN], Nisobamate (USAN/INN), NISOBAMATE [USAN], SCHEMBL117204, CHEMBL2106824, DTXSID30865200, HY-U00204, AKOS040753279, CS-7313, NS00120615, D05172, Q7040869, 2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl propan-2-ylcarbamate, Nisobamate;N-(1-Methylethyl)carbamic acid 2-[[(aminocarbonyl)oxy]methyl]-2,3-dimethylpentyl ester;N-Isopropylcarbamic acid 2-(carbamoyloxymethyl)-2,3-dimethylpentyl ester;W-1015
Theoretical properties:
molecular_formula: C13H26N2O4
molecular_weight: 274.36 g/mol
exact_mass: 274.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 19
topological_polar_surface_area: 90.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nisobamate (INN; W-1015) is a tranquilizer of the carbamate family which was never marketed.
Compound: LORBAMATE
SMILES: O=C(OCC(COC(=O)N)(CCC)C)NC1CC1
InChIKey: PTEUWWFEEPASRM-UHFFFAOYSA-N
Synonyms: LORBAMATE, 24353-88-6, Abbott-19957, Lorbamato, Abbott 19957, Lorbamatum, Lorbamate [USAN:INN], Lorbamatum [INN-Latin], Lorbamato [INN-Spanish], NSC 136659, NSC-136659, BRN 2854471, DTXSID8046246, J719A09W1G, LORBAMATE [INN], Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester), LORBAMATE [USAN], NSC136659, 2-Methyl-2-propyl-1,3-propanediol carbamate cyclopropylcarbamate, 1,3-Propanediol, 2-methyl-2-propyl-, carbamate, cyclopropylcarbamate, 2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate (ester), DTXCID6026246, Carbamic acid, cyclopropyl-, 2-(((aminocarbonyl)oxy)methyl)-2-methylpentyl ester, Lorbamatum (INN-Latin), Lorbamato (INN-Spanish), Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate, CARBAMIC ACID, N-CYCLOPROPYL-, 2-(((AMINOCARBONYL)OXY)METHYL)-2-METHYLPENTYL ESTER, RefChem:800045, Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (7CI), Cyclopropanecarbamic acid, 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester) (8CI), 666-638-2, [2-(carbamoyloxymethyl)-2-methylpentyl] N-cyclopropylcarbamate, NCGC00160592-01, A 19957, 2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate, 2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate carbamate ester, 2-(Hydroxymethyl)-2-methylpentyl cyclopropanecarbamate, carbamate ester, UNII-J719A09W1G, Lorbamate (USAN/INN), SCHEMBL125068, orb1696364, CHEMBL2106702, Tox21_111921, AKOS024334378, CAS-24353-88-6, NS00124500, D04777, SR-01000944907, SR-01000944907-1, Q15409400, [2-(carbamoyloxymethyl)-2-methyl-pentyl] N-cyclopropylcarbamate, 2-[(Carbamoyloxy)methyl]-2-methylpentyl cyclopropylcarbamate, Carbamic acid, cyclopropyl-, {2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl} ester
Theoretical properties:
molecular_formula: C12H22N2O4
molecular_weight: 258.31 g/mol
exact_mass: 258.15795719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 18
topological_polar_surface_area: 90.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: LORBAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Lorbamate (INN; Abbott-19,957) is a muscle relaxant and tranquilizer of the carbamate family which was never marketed.
Compound: Difebarbamate
SMILES: O=C1N(C(=O)C(c2ccccc2)(CC)C(N1CC(OC(=O)N)COCCCC)=O)CC(OC(=O)N)COCCCC
InChIKey: GJJRIOLBUILIGK-UHFFFAOYSA-N
Synonyms: Difebarbamate, 15687-09-9, Difebarbamato, Difebarbamatum, 7EE4K616KK, 1,3-Bis(3-butoxy-2-hydroxypropyl)-5-ethyl-5-phenylbarbituric acid dicarbamate, RefChem:133544, 239-778-3, [1-butoxy-3-[3-(3-butoxy-2-carbamoyloxypropyl)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propan-2-yl] carbamate, Difebarbamat, Atrium, 1,3-Bis(3-butoxy-2-hydroxypropyl)-5-ethyl-5-phenylbarbituric acid dicarbamate ester, Difebarbamate [INN:DCF], Difebarbamatum [INN-Latin], UNII-7EE4K616KK, Difebarbamato [INN-Spanish], DTXSID00864624, GJJRIOLBUILIGK-UHFFFAOYSA-N, EINECS 239-778-3, DIFEBARBAMATE [INN], DIFEBARBAMATE [MART.], DIFEBARBAMATE [WHO-DD], SCHEMBL1255360, CHEMBL2105563, CHEBI:135839, 1,3-Bis(3-butoxy-2-carbamoyloxy-1-propyl)-5-ethyl-5-phenylbarbitursaeure, AKOS040751564, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 1,3-bis(2-((aminocarbonyl)oxy)-3-butoxypropyl)-5-ethyl-5-phenyl-, NS00009192, Q5275245, (5-Ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinane-1,3-diyl)bis(3-butoxypropane-1,2-diyl) dicarbamate, 2,4,6(2H,6H)-Pyrimidinetrione, 1,3-bis[2-[(aminocarbonyl)oxy]-3-butoxypropyl]-5-ethyldihydro-5-phenyl-
Theoretical properties:
molecular_formula: C28H42N4O9
molecular_weight: 578.7 g/mol
exact_mass: 578.29517893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 20
heavy_atom_count: 41
topological_polar_surface_area: 181 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Difebarbamate is a member of barbiturates.
chembl: DIFEBARBAMATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Difebarbamate (INN) is a tranquilizer of the barbiturate and carbamate families which is used in Europe as a component of a combination drug formulation referred to as tetrabamate (Atrium, Sevrium).
Compound: Etazepine
SMILES: O=C1N(c2c(cccc2)C(c3c1cccc3)OCC)C
InChIKey: BLGFGFHRMMDRPC-UHFFFAOYSA-N
Synonyms: Etazepine, 88124-27-0, SBC76K7XWC, DTXSID10868996, 11-Ethoxy-5,11-dihydro-5-methyl-6H-dibenz(b,e)azepin-6-one, RefChem:907981, 5,6-dihydro-5-methyl-11-ethoxydibenzo(b,e)azepin-6-one, DTXCID80817037, 289-386-1, Etazepine [INN], Etazepina, Etazepinum, Etazepinum [Latin], Etazepina [Spanish], EINECS 289-386-1, UNII-SBC76K7XWC, BLGFGFHRMMDRPC-UHFFFAOYSA-N, 5,11-Dihydro-11-ethoxy-5-methyl-6H-dibenzo(b,e)azepin-6-one, 5,6-Dihydro-5-methyl-11-ethoxy-11H-dibenzo(b,e)azepin-6-one, SCHEMBL2108670, CHEMBL2106559, SCHEMBL29561205, 6H-Dibenzo(b,e)azepin-6-one, 5,11-dihydro-11-ethoxy-5-methyl-, (+-)-11-Ethoxy-5,11-dihydro-5-methyl-6H-dibenz(b,e)azepin-6-one, NS00065413, Q5402454, 11-Ethoxy-5-methyl-5,11-dihydro-6H-dibenzo[b,e]azepin-6-one, (+/-)-11-ETHOXY-5,11-DIHYDRO-5-METHYL-6H-DIBENZ(B,E)AZEPIN-6-ONE
Theoretical properties:
molecular_formula: C17H17NO2
molecular_weight: 267.32 g/mol
exact_mass: 267.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Etazepine (INN) is an anticonvulsant with a tricyclic structure which is related to the benzodiazepines, but was never marketed. It appears to exert its effects via acting through the GABAergic system.
Compound: Tetrabarbital
SMILES: O=C1NC(=O)C(C(CCC)CC)(CC)C(N1)=O
InChIKey: ZLUNGGZJSQDFPH-UHFFFAOYSA-N
Synonyms: Tetrabarbital, 76-23-3, Tetrabarbitalum, 3K441526FO, DTXSID50861623, RefChem:1072889, DTXCID20810522, 5-Ethyl-5-(1-ethylbutyl)-2,4,6(1H,3H,5H)-pyrimidinetrione, 200-946-6, Butysedol, 5-ethyl-5-hexan-3-yl-1,3-diazinane-2,4,6-trione, Tetrabarbital [INN:DCF], Tetrabarbitalum [INN-Latin], UNII-3K441526FO, EINECS 200-946-6, IL 991, 5-Ethyl-5-(1-ethylbutyl)barbituric acid, TETRABARBITAL [MI], TETRABARBITAL [INN], (R,S)-5-Ethyl-5-(1-ethylbutyl)barbitursaeure, SCHEMBL1643533, 5-Ethyl-5-(hexan-3-yl)-1,3-diazinane-2,4,6-trione, CHEMBL2107053, CHEBI:134977, ZLUNGGZJSQDFPH-UHFFFAOYSA-N, NS00041050, Q7706207
Theoretical properties:
molecular_formula: C12H20N2O3
molecular_weight: 240.30 g/mol
exact_mass: 240.14739250 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 75.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tetrabarbital is a member of barbiturates.
wikipedia: Tetrabarbital (INN; Butysal, Butysedal, Tetramal) is a barbiturate derivative used as a hypnotic.