Mrv1909 01242321362D          

 29 31  0  0  1  0            999 V2000
   -7.5572    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    3.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7006    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9862    6.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    6.9020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  -11.1296    5.2520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.1296    4.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8440    4.0145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -12.5585    4.4269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.5585    5.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.8440    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9874    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2730    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8440    3.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4151    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2716    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5572    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8427    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 10  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 18 23  1  6  0  0  0
 17 24  1  1  0  0  0
 16 25  1  6  0  0  0
  3 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03595

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOC1=CC=C(CC2=CC(=CC=C2Cl)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClO7/c22-16-6-3-13(21-20(27)19(26)18(25)17(11-24)29-21)10-14(16)9-12-1-4-15(5-2-12)28-8-7-23/h1-6,10,17-21,23-27H,7-9,11H2/t17-,18-,19+,20-,21+/m1/s1

> <INCHI_KEY>
STMNAVDUFWBPSB-ADAARDCZSA-N

> <FORMULA>
C21H25ClO7

> <MOLECULAR_WEIGHT>
424.87

> <EXACT_MASS>
424.1288808

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.623236134691082e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.8624858619729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4R,5S,6R)-2-(4-chloro-3-{[4-(2-hydroxyethoxy)phenyl]methyl}phenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.063990336666667

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.448308172074082

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.56661514106253

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7541094853930783

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
106.47379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03595

> <NAME>
EGT0001301

$$$$