Mrv0541 08221314172D          

 31 33  0  0  1  0            999 V2000
   -1.1432   -3.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1437    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0003    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7147    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -0.6875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.8576    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287   -1.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0003    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4287    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432   -2.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    2.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2858    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3830    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    0.2858   -1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
 11  4  2  0  0  0  0
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 17 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000800

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(O)CN(C)CC[C@]1([H])C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C21H20ClNO5.ClH/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22;/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3;1H/t12-,17+;/m0./s1

> <INCHI_KEY>
LGMSNQNWOCSPIK-LWHGMNCYSA-N

> <FORMULA>
C21H21Cl2NO5

> <MOLECULAR_WEIGHT>
438.301

> <EXACT_MASS>
437.079678201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12589887271365816

> <JCHEM_AVERAGE_POLARIZABILITY>
40.65554195500144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4H-chromen-4-one hydrochloride

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.090163503134375

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.515542078322591

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.817512987598087

> <JCHEM_PKA_STRONGEST_BASIC>
7.696942569356323

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
107.73799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000800

> <NAME>
Alvocidib hydrochloride

> <DRUG_DRUGBANK_ID>
DB03496

> <DRUG_NAME>
Alvocidib

> <CAS_NUMBER>
131740-09-5

> <UNII>
D48MS3A6N9

$$$$