446556
  -OEChem-11181912433D

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M  END
> <DATABASE_ID>
DB00642

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WBXPDJSOTKVWSJ-ZDUSSCGKSA-N/SDF?record_type=3d

> <SMILES>
NC1=NC(=O)C2=C(NC=C2CCC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1

> <INCHI_KEY>
WBXPDJSOTKVWSJ-ZDUSSCGKSA-N

> <FORMULA>
C20H21N5O6

> <MOLECULAR_WEIGHT>
427.4106

> <EXACT_MASS>
427.149183429

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.24491768278534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-d]pyrimidin-5-yl}ethyl)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
1.203979897783046

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.145697811400078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3880980228882485

> <JCHEM_PKA_STRONGEST_BASIC>
2.430782132857763

> <JCHEM_POLAR_SURFACE_AREA>
186.96999999999997

> <JCHEM_REFRACTIVITY>
109.44959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$