25654
  -OEChem-10051722543D

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M  END
> <DATABASE_ID>
DB12846

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C(N(CCCNCC(O)C3=CC(O)=CC(O)=C3)C=N2)C(=O)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O5/c1-21-16-15(17(27)22(2)18(21)28)23(10-20-16)5-3-4-19-9-14(26)11-6-12(24)8-13(25)7-11/h6-8,10,14,19,24-26H,3-5,9H2,1-2H3

> <INCHI_KEY>
WVLAAKXASPCBGT-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O5

> <MOLECULAR_WEIGHT>
389.412

> <EXACT_MASS>
389.169918861

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.695025141903784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(3-{[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino}propyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-1.1858073419206259

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.617022364060563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839623803441949

> <JCHEM_PKA_STRONGEST_BASIC>
9.662734115225573

> <JCHEM_POLAR_SURFACE_AREA>
131.16

> <JCHEM_REFRACTIVITY>
101.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
reproterol

> <JCHEM_VEBER_RULE>
0

$$$$