JAZL/ChemGist-CHON huggingface dataset:
Compound: Geniposidic acid
SMILES: O=C(O)C1=CO[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)[C@H]3[C@@H]1CC=C3CO
InChIKey: ZJDOESGVOWAULF-OGJQONSISA-N
Synonyms: Geniposidic acid, 27741-01-1, DTXSID40182091, (1S,4aS,7aS)-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7aS)-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,7a-tetrahydrocyclopenta(c)pyran-4-carboxylic acid, RefChem:142879, DTXCID50104582, MFCD00210294, CHEBI:5301, (1S,4aS,7aS)-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-, (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,5H,7aH-cyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid, (1S,4aS,7aS)-1-(beta-D-Glucopyranosyloxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid, CHEMBL460031, Geniposidinsaure, genioisidic acid, geniposidic-acid, Osidic acid, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-, SCHEMBL227010, orb1306388, orb3140167, GLXC-06684, HY-N0010, Geniposidic acid, >=98% (HPLC), BDBM50478834, MSK158027, AKOS015896744, AC-8846, CCG-268347, EBC-616272, FG40477, NCGC00346663-03, AS-75051, DA-53546, NS00097611, S2413, AB01559137_03, Q5533206, BRD-K73771095-001-02-5, BRD-K73771095-001-03-3, (1S,4aS,7aS)-1-(|_-D-Glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)cyclopenta[c]pyran-4-carboxylic acid, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S-(1alpha,4aalpha,7aalpha))-, Cyclopenta[c]pyran-4-carboxylic acid, 1-(|A-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-, (1S,4aS,7aS)-
Theoretical properties:
molecular_formula: C16H22O10
molecular_weight: 374.34 g/mol
exact_mass: 374.12129689 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Geniposidic acid is a terpene glycoside.
chembl: GENIPOSIDIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Geniposidic acid is a natural chemical compound, classified as an iridoid glucoside, found in a variety of plants including Eucommia ulmoides and Gardenia jasminoides.
Compound: Arecatannin B1
SMILES: O1c2c(c(O)cc(c2[C@H]3c4c(O[C@@H]([C@@H]3O)c5cc(O)c(O)cc5)cc(O)cc4O)O)[C@H](c6c(O)c7c(O[C@H](c8cc(O)c(O)cc8)[C@H](C7)O)cc6O)[C@H]([C@H]1c9cc(O)c(O)cc9)O
InChIKey: PBYRKMXDROOXMU-XKDUFCMJSA-N
Synonyms: Arecatannin B1, 3S8S4BYC2M, 79763-28-3, CHEBI:75642, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-Tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro(4,8':4',6''-ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, (4,8':4',6''-Ter-2H-1-benzopyran)-3,3',3'',5,5',5'',7,7',7''-nonol, 2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-, (2R,2'R,2''R,3R,3'R,3''S,4R,4'S)-2,2',2''-tris(3,4-dihydroxyphenyl)-3,3',3'',4,4',4''-hexahydro-2H,2'H,2''H-4,8':4',6''-terchromene-3,3',3'',5,5',5'',7,7',7''-nonol, (2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl)-8-((2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol, RefChem:113802, UNII-3S8S4BYC2M, epicatechin-(4beta->8)-epicatechin-(4beta->6)-catechin, SCHEMBL29470543, DTXSID40557801, C17892, Q4788719, (1~2~R,1~3~R,1~4~R,2~2~R,2~3~R,2~4~S,3~2~R,3~3~S)-1~2~,2~2~,3~2~-Tris(3,4-dihydroxyphenyl)-1~3~,1~4~,2~3~,2~4~,3~3~,3~4~-hexahydro-1~2~H,2~2~H,3~2~H-[1~4~,2~8~:2~4~,3~6~-ter-1-benzopyran]-1~3~,1~5~,1~7~,2~3~,2~5~,2~7~,3~3~,3~5~,3~7~-nonol
Theoretical properties:
molecular_formula: C45H38O18
molecular_weight: 866.8 g/mol
exact_mass: 866.20581436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 5
heavy_atom_count: 63
topological_polar_surface_area: 331 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Arecatannin B1 is a proanthocyanidin consisting of two ()-epicatechin and one (+)-catechin units joined in sequence by (4beta8)- and (4beta6)-linkages. It has a role as a metabolite. It is a polyphenol, a proanthocyanidin and a hydroxyflavan. It is functionally related to a (+)-catechin and a (-)-epicatechin.
chebi: A proanthocyanidin consisting of two (−)-epicatechin and one (+)-catechin units joined in sequence by (4β→8)- and (4β→6)-linkages.
wikipedia: Arecatannin B1 is a B type proanthocyanidin found in the betel nut. It is an arecatannin trimer with a 4β→6 bond.
Compound: Iridomyrmecin
SMILES: O=C1OC[C@@H]2[C@@H](C)CC[C@@H]2[C@@H]1C
InChIKey: LYEFRAMOOLOUKA-RBXMUDONSA-N
Synonyms: Iridomyrmecin, (+)-Iridomyrmecin, 485-43-8, 9736R92EPU, (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one, DTXSID40876125, NSC-10974, Cyclopenta(c)pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S-(4alpha,4abeta,7beta,7abeta))-, (4S,4aS,7S,7aR)-4,7-dimethyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta(c)pyran-3-one, RefChem:148722, DTXCID701014237, Iridomyrmexin, Iridomirmecina, C09786, (4S,4AS,7S,7aR)-4,7-dimethylhexahydrocyclopenta[c]pyran-3(1H)-one, AC1L9CSW, UNII-9736R92EPU, NSC 10974, IRIDOMYRMECIN [MI], SureCN1649438, IRIDOMYRMECIN, (+)-, CHEBI:5967, SCHEMBL1649438, CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S-(4.ALPHA.,4A.BETA.,7.BETA.,7A.BETA.))-, NS00010504, Q2016116, .ALPHA.-(2-HYDROXYMETHYL-3-METHYLCYCLOPENTANE)PROPIONIC ACID .DELTA.-LACTONE, CYCLOPENTA(C)PYRAN-3(1H)-ONE, HEXAHYDRO-4,7-DIMETHYL-, (4S,4AS,7S,7AR)-
Theoretical properties:
molecular_formula: C10H16O2
molecular_weight: 168.23 g/mol
exact_mass: 168.115029749 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Iridomyrmecin is a terpene lactone.
wikipedia: Iridomyrmecin is a defensive chemical, classified as an iridoid, isolated from ants of the genus Iridomyrmex. It has also evolved into a sex pheromone in wasps such as Leptopilina, with host species using the smell of iridomyrmecin as a way of detecting the presence of the parasitoid wasps. Iridomyrmecin is also found in a variety of plants including Actinidia polygama.
SMILES: O=C1O[C@@H]([C@@](O)(C=CC(=O)[C@H](C)C[C@@H]([C@@H]([C@H](C([C@H]1C)=O)C)O[C@@H]2O[C@@H](C[C@@H]([C@H]2O)N(C)C)C)C)C)CC
InChIKey: UZQBOFAUUTZOQE-SZZOHAIPSA-N
Theoretical properties:
molecular_formula: C28H47NO8
molecular_weight: 525.7 g/mol
exact_mass: 525.33016746 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 4
heavy_atom_count: 37
topological_polar_surface_area: 123 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Monocerin
SMILES: O=C1O[C@H]2[C@H](O[C@H](C2)CCC)c3c1c(O)c(OC)c(OC)c3
InChIKey: VAYQNUBOZLPGDH-OLXJLDBKSA-N
Synonyms: Monocerin, 30270-60-1, G7C424U3DJ, (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one, DTXSID70184361, (2S,3aR,9bR)-6-hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydrofuro(3,2-c)isochromen-5-one, RefChem:159540, DTXCID80106852, CHEMBL488513, MFCD08274586, (+)-MONOCERIN, CHEBI:70148, MONOCERIN, (+)-, UNII-G7C424U3DJ, MEGxm0_000272, orb1693262, SCHEMBL29912011, ACon0_000652, ACon1_001243, HY-N6294, BDBM50335899, EX-A16395, AKOS030213206, NCGC00169540-01, 5H-Furo(3,2-c)(2)benzopyran-5-one, 2,3,3a,9b-tetrahydro-6-hydroxy-7,8-dimethoxy-2-propyl-, (2S-(2alpha,3abeta,9bbeta))-, CS-0033374, C09953, Q2899189, BRD-K31616759-001-01-2, (2'E,4'S,7'R)-2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)VERRUCARIN A, (2S,3AR,9BR)-2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE, (2S,3aR,9bR)-6-Hydroxy-7,8-dimethoxy-2-propyl-2,3,3a,9b-tetrahydro-5H-furo[3,2-c][2]benzopyran-5-one, 5H-FURO(3,2-C)(2)BENZOPYRAN-5-ONE, 2,3,3A,9B-TETRAHYDRO-6-HYDROXY-7,8-DIMETHOXY-2-PROPYL-, (2S,3AR,9BR)-, VERRUCARIN A, 2',3'-DIDEHYDRO-7'-DEOXO-2'-DEOXY-4'-HYDROXY-7'-((1R)-1-HYDROXYETHYL)-, (2'E,4'S,7'R)-
Theoretical properties:
molecular_formula: C16H20O6
molecular_weight: 308.33 g/mol
exact_mass: 308.12598835 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 74.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Monocerin is a hydroxybenzoic acid. It has a role as a metabolite.
chembl: MONOCERIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Monocerin is a dihydroisocoumarin and a polyketide metabolite that originates from various fungal species. It has been shown to display antifungal, plant pathogenic, and insecticidal characteristics. Monocerin has been isolated from Dreschlera monoceras, D. ravenelii, Exserohilum turcicum, and Fusarium larvarum.
Compound: lyngbyatoxin a
SMILES: O=C1N[C@@H](Cc2c[nH]c3c2c(N([C@H]1C(C)C)C)ccc3[C@@](C=C)(CCC=C(C)C)C)CO
InChIKey: KISDGNGREAJPQR-OICBGKIFSA-N
Synonyms: lyngbyatoxin a, Teleocidin A1, Teleocidin A 1, teleocidin A-1, SE69L721CS, (10S,13S)-5-[(3R)-3,7-dimethylocta-1,6-dien-3-yl]-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one, DTXSID90880015, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(1-ethenyl-1,5-dimethyl-4-hexenyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (10S,13S)-5-((3R)-3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15)-tetraen-11-one, RefChem:932671, DTXCID201399575, 5-(3,7-dimethylocta-1,6-dien-3-yl)-13-(hydroxymethyl)-9-methyl-10-(propan-2-yl)-3,9,12-triazatricyclo(6.6.1.04,15)pentadeca-1,4,6,8(15),11-pentaen-11-ol, 70497-14-2, Teleocidin A, CHEMBL5172923, (2s,5s)-9-[(3r)-3,7-Dimethylocta-1,6-Dien-3-Yl]-5-(Hydroxymethyl)-1-Methyl-2-(Propan-2-Yl)-1,2,4,5,6,8-Hexahydro-3h-[1,4]diazonino[7,6,5-Cd]indol-3-One, Lyngbyatoxin-a, (2S,5S)-9-[(1R)-1-Ethenyl-1,5-dimethyl-4-hexen-1-yl]-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one, CCRIS 4044, UNII-SE69L721CS, orb1696249, SCHEMBL29362364, CHEBI:192687, BDBM50612016, AKOS040752807, 3H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 1,2,4,5,6,8-hexahydro-9-(1-ethenyl-1,5-dimethyl-4-hexenyl)-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, DA-78298, HY-118834, CS-0068632, NS00075614, Q5934205, 3H-PYRROLO(4,3,2-GH)-1,4-BENZODIAZONIN-3-ONE, 9-((1R)-1-ETHENYL-1,5-DIMETHYL-4-HEXEN-1-YL)-1,2,4,5,6,8-HEXAHYDRO-5-(HYDROXYMETHYL)-1-METHYL-2-(1-METHYLETHYL)-, (2S,5S)-, 3H-PYRROLO(4,3,2-GH)-1,4-BENZODIAZONIN-3-ONE, 9-((1R)-1-ETHENYL-1,5-DIMETHYL-4-HEXENYL)-1,2,4,5,6,8-HEXAHYDRO-5-(HYDROXYMETHYL)-1-METHYL-2-(1-METHYLETHYL)-, (2S,5S)-, 3H-PYRROLO(4,3,2-GH)-1,4-BENZODIAZONIN-3-ONE, 9-(1-ETHENYL-1,5-DIMETHYL-4-HEXENYL)-1,2,4,5,6,8-HEXAHYDRO-5-(HYDROXYMETHYL)-1-METHYL-2-(1-METHYLETHYL)-, (2S-(2R*,5R*,9(S*)))-
Theoretical properties:
molecular_formula: C27H39N3O2
molecular_weight: 437.6 g/mol
exact_mass: 437.30422750 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 32
topological_polar_surface_area: 68.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lyngbyatoxin A is a member of indoles.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lyngbyatoxin-a is a type of alkaloid cyanotoxin produced by certain cyanobacteria species, most notably Moorea producens (formerly classified as Lyngbya majuscula). It is produced as defense mechanism to ward off any would-be predators of the bacterium, being a potent blister agent as well as carcinogen. Low concentrations cause a common skin condition known as seaweed dermatitis.
SMILES: O=C1O[C@@H](/C=C/C(=C/[C@@H](C/C=C/C(=C\[C@H](C(=O)[C@H]([C@H](O)[C@H](CC)C)C)C)/C)C)/CC)CC=C1
InChIKey: QPJTWGLLJWBDQW-WPFFQRDTSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1NC(O)(Cc2c3c(cccc3)[nH]c2)C=C1C(=O)[C@H]4[C@H]5[C@@](C[C@H](C)C[C@@H]5C)(CC[C@H]4/C(=C\C)/C)C
InChIKey: VPTNOPBZJRGCMA-PQTFVWECSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C/1C(C=2C(=O)/C(=C/c3ccc(O)cc3)/C=4C2c5c(cccc5)N4)=C6c7c(cccc7)N=C6\C1=C/c8ccc(O)cc8
InChIKey: CGZKSPLDUIRCIO-RPCRKUJJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A ring assembly obtained by 1,1'-coupling of two molecules of (3<i>E</i>)-3-[(4-hydroxyphenyl)methylidene]cyclopenta[<em>b</em>]indol-2(3<em>H</em>)-one. A UV-screening molecule produced by many strains of cyanobacteria.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Inogatran
SMILES: O=C(NCCCNC(=N)N)[C@H]1N(C(=O)[C@H](NCC(=O)O)CC2CCCCC2)CCCC1
InChIKey: CDPROXZBMHOBTQ-SJORKVTESA-N
Synonyms: Inogatran, 155415-08-0, 428409I84L, DTXSID50165895, H-314-27, H314-27, N-(2-(2-(((3-((aminoiminomethyl)amino)propyl)amino)carbonyl)-1-piperidinyl)-1-(cyclohexylmethyl)-2-oxo-ethyl)glycine, inogatranum, RefChem:148300, DTXCID5088386, Inogatran [INN], 2-[[(2R)-3-cyclohexyl-1-[(2S)-2-[3-(diaminomethylideneamino)propylcarbamoyl]piperidin-1-yl]-1-oxopropan-2-yl]amino]acetic acid, CHEMBL114715, {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID, N-((1R)-2-Cyclohexyl-1-(((2S)-2-((3-guanidinopropyl)carbamoyl)piperidino)carbonyl)ethyl)glycine, H 314-27, CHEMBL3216390, INOGATRAN (ASTRA-ZENECA), UNII-428409I84L, SCHEMBL22745, SCHEMBL871973, CHEMBL543774, orb1709409, 1k21, {1-Cyclohexylmethyl-2-[2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid(Inogatran), BDBM50073316, BDBM50289562, AKOS040733453, CS-6745, DA-74490, HY-19660, NS00120649, Q6036513, ((R)-3-Cyclohexyl-1-((S)-2-((3-guanidinopropyl)carbamoyl)piperidin-1-yl)-1-oxopropan-2-yl)glycine, {(R)-1-Cyclohexylmethyl-2-[(S)-2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid, {(R)-1-Cyclohexylmethyl-2-[(S)-2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid; dihydrochloride, N-[(1R)-2-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine, N-{(2R)-3-Cyclohexyl-1-[(2S)-2-({3-[(diaminomethylidene)amino]propyl}carbamoyl)piperidin-1-yl]-1-oxopropan-2-yl}glycine
Theoretical properties:
molecular_formula: C21H38N6O4
molecular_weight: 438.6 g/mol
exact_mass: 438.29545371 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 31
topological_polar_surface_area: 163 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: INOGATRAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Inogatran (INN) is a low molecular weight peptidomimetic thrombin inhibitor. Inogatran was developed for the potential treatment of arterial and venous thrombotic diseases.
SMILES: O=C1N2C=C(/C=C/C(=O)N)C[C@H]2[C@H](O)Nc3c1ccc(c3O)C
InChIKey: VGQOVCHZGQWAOI-HYUHUPJXSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of pyrrolobenzodiazepines that is (11a<i>S</i>)-5,10,11,11a-tetrahydro-1<em>H</em>-pyrrolo[2,1-<em>c</em>][1,4]benzodiazepine substituted at positions 2, 5, 8, 9 and 11<i>R</i> by a (1<i>E</i>)-3-amino-3-oxoprop-1-en-1-yl, oxo, methyl, hydroxy and hydroxy groups, respectively. It is a natural product isolated from <em>Streptomyces refuineus</em> subsp. <em>thermotolerans</em>.
Compound: CHEMBL2114265
SMILES: O(c1cc2-c3n(ccc3Cc2cc1)C[C@@H](N)C)C
InChIKey: OTCPUISFVUWAGR-JTQLQIEISA-N
Synonyms: CHEMBL2114265, 170493-66-0, RO 60-0213, Indeno(1,2-b)pyrrole-1(4H)-ethanamine, 7-methoxy-alpha-methyl-, (S)-, SCHEMBL8595714, DTXSID50168866, BDBM50471326, (2S)-1-(7-methoxyindeno[1,2-b]pyrrol-1(4H)-yl)propan-2-amine, Indeno(1,2-b)pyrrole-1(4H)-ethanamine, 7-methoxy-alpha-methyl-, (alphaS)-
Theoretical properties:
molecular_formula: C15H18N2O
molecular_weight: 242.32 g/mol
exact_mass: 242.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 40.2 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: Ro60-0213 (Org 35032) is a drug developed by Hoffmann–La Roche, which acts as a potent and selective agonist for the 5-HT2C serotonin receptor, with more than 100x selectivity over other closely related serotonin receptor subtypes, and little or no affinity at other receptors. It was developed as a potential antidepressant, but was discontinued from clinical development at an early stage due to toxicity concerns. However the high selectivity of Ro60-0213 for 5-HT2C makes it of continued interest for research into serotonin receptors.
SMILES: O=C(O[C@H](C(c1ccccc1)(c2ccccc2)C[C@H](N(C)C)C)CC)C.O=C(O[C@@H](C(c1ccccc1)(c2ccccc2)C[C@@H](N(C)C)C)CC)C
InChIKey: HYAUQUUCBMIXJW-UAILNNRFSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: BETACETYLMETHADOL
SMILES: O=C(O[C@H](C(c1ccccc1)(c2ccccc2)C[C@H](N(C)C)C)CC)C
InChIKey: XBMIVRRWGCYBTQ-GCJKJVERSA-N
Synonyms: BETACETYLMETHADOL, Betacemethadon, Betacetilmetadol, Betacetilmetadolo, Betacetylmethadolum, Acscn-9607, Betacetilmetadolo [DCIT], Betacetylmethadol [INN:BAN], UNII-905GLN509G, IDS-NB-003, Betacetilmetadol [INN-Spanish], Betacetylmethadolum [INN-Latin], 905GLN509G, BETACETYLMETHADOL [INN], DTXSID30169199, beta-3-Acetoxy-6-dimethylamino-4,4-diphenylheptane, (3S,6R)-3-Acetoxy-6-dimethylamino-4,4-diphenylheptane, beta-1-Ethyl-4-dimethylamino-2,2-diphenylpentyl acetat, (3S,6R)-6-(dimethylamino)-4,4-diphenylheptan-3-yl acetate, Betacetylmethadol (INN), Betacetilmetadol (INN-Spanish), Betacetylmethadolum (INN-Latin), .BETA.-3-ACETOXY-6-DIMETHYLAMINO-4,4-DIPHENYLHEPTANE, 3-Heptanol, 6-(dimethylamino)-4,4-diphenyl-, acetate (ester), (3R,6R)-(-)-, BENZENEETHANOL, .BETA.-((2R)-2-(DIMETHYLAMINO)PROPYL)-.ALPHA.-ETHYL-.BETA.-PHENYL-, 1-ACETATE, (.ALPHA.S)-, Benzeneethanol, beta-((2R)-2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, acetate (ester), (alphaS)-, Benzeneethanol, beta-(2-(dimethylamino)propyl)-alpha-ethyl-beta-phenyl-, acetate (ester), (S-(R*,S*))-, BENZENEETHANOL, BETA-((2R)-2-(DIMETHYLAMINO)PROPYL)-ALPHA-ETHYL-BETA-PHENYL-, 1-ACETATE, (ALPHAS)-, Benzeneethanol, beta-[(2R)-2-(dimethylamino)propyl]-alpha-ethyl-beta-phenyl-, 1-acetate, (alphaS)-, RefChem:119518, DTXCID5091690, 17199-59-6, SCHEMBL908330, DEA No. 9607, CHEMBL2105619, BDBM50223631, DB01522, NS00007427, D12661, Q4897319
Theoretical properties:
molecular_formula: C23H31NO2
molecular_weight: 353.5 g/mol
exact_mass: 353.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 26
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BETACETYLMETHADOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Betacetylmethadol is a synthetic opioid. It is a diastereoisomer of alphacetylmethadol (as well as levacetylmethadol). In the United States, betacetylmethadol is a Schedule I drug Narcotic under the Controlled Substances Act, with an ACSCN of 9607 and a 2 gramme manufacturing quota as of 2014.
Compound: 1,6-HEXANEDIOL
SMILES: OCCCCCCO
InChIKey: XXMIOPMDWAUFGU-UHFFFAOYSA-N
Synonyms: 1,6-HEXANEDIOL, Hexane-1,6-diol, 629-11-8, Hexamethylene glycol, 1,6-Dihydroxyhexane, Hexamethylenediol, alpha,omega-Hexanediol, DTXSID1027265, ZIA319275I, DTXCID907265, CHEBI:43078, hexamethyleneglycol, RefChem:907046, 211-074-0, 1,6-Hexylene Glycol, .alpha.,.omega.-Hexanediol, 6-hydroxy-1-hexanol, MFCD00002985, 27236-13-1, HEZ, CCRIS 8982, HSDB 6488, NSC 508, EINECS 211-074-0, BRN 1633461, UNII-ZIA319275I, AI3-03307, 1,6hexanediol, 1.6-hexanediol, 1,6-hexandiol, 1.6-hexandiol, .omega.-Hexanediol, 1,6-hexane diol, 1,6-hexan-diol, hexan-1,6-diol, Hexanediol-(1,6), 1,6-Hexanediol, 97%, 1,6-Hexanediol, 99%, EC 211-074-0, WLN: Q6Q, HO(CH2)6OH, SCHEMBL15343, SCHEMBL272453, SCHEMBL331126, SCHEMBL596836, SCHEMBL735965, CHEMBL458616, NSC508, orb2939871, SCHEMBL2866023, SCHEMBL6387994, SCHEMBL11227979, 1,6-HEXANEDIOL [HSDB], HEXAMETHYLENE GLYCOL [MI], Tox21_200450, EBC-47180, SBB059915, AKOS003242194, CS-W011221, DB02210, FH34814, HY-W010505, MSK161015-100M, MSK161015-1000M, NCGC00248624-01, NCGC00258004-01, AS-12686, BP-21412, CAS-629-11-8, DB-027344, H0099, NS00001150, ST51046183, EN300-19325, G81203, 1,6-Hexanediol Solution in Methanol, 100ug/mL, 1,6-Hexanediol Solution in Methanol, 1000ug/mL, F242635, Q161563, doi:10.14272/XXMIOPMDWAUFGU-UHFFFAOYSA-N.1, F0001-1701, Z104473540, InChI=1/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H, 1,6-HEXANE-1,1,6,6-D4-DIOL;1,1,6,6-D4-1,6-HEXANDIOL
Theoretical properties:
molecular_formula: C6H14O2
molecular_weight: 118.17 g/mol
exact_mass: 118.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 8
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Crystalline needles
color: Crystalline needles
density: 0.967 g/cu cm at 25 °C
solubility: Soluble in water
flash_point: 101 °C
vapor_pressure: 0.0005 [mmHg]
Descriptions:
pubchem: Hexane-1,6-diol is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a primary alcohol and a diol. It derives from a hydride of a hexane.
chebi: A diol that is hexane substituted by hydroxy groups at positions 1 and 6.
chembl: 1,6-HEXANEDIOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,6-Hexanediol is an organic compound with the formula (CH2CH2CH2OH)2. It is a colorless water-soluble solid.