Mrv1909 05082120262D          

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   -0.7245    0.0057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08963

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC(O)COC(=O)C1=C(NC2=C3C=CC(Cl)=CC3=NC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)

> <INCHI_KEY>
GWOFUCIGLDBNKM-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O4

> <MOLECULAR_WEIGHT>
372.802

> <EXACT_MASS>
372.087684749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2053922194197302

> <JCHEM_AVERAGE_POLARIZABILITY>
38.109805734856515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
4.157910932999999

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.530761644571623

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.618291922066227

> <JCHEM_PKA_STRONGEST_BASIC>
6.4124317964337285

> <JCHEM_POLAR_SURFACE_AREA>
91.68

> <JCHEM_REFRACTIVITY>
97.5504

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-acetylpyrrolidin-2-yl]formamido}-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanamido]succinamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08963

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Glafenine

> <SYNONYMS>
Glafenina; Glafenine; Glafénine; Glafeninum; Glycerylaminophenaquine

$$$$