Mrv1718003291815572D          

 35 38  0  0  1  0            999 V2000
   -1.2055   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1534   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6410   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    1.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    4.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    4.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1956    3.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -0.2853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.9521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -2.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   -3.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -3.6463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1165   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5745   -2.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 25  1  0  0  0  0
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 28 31  2  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 35  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02028

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NC2=C1C(=NN2[C@H](CCCO)CNC(=O)C(O)O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O5/c25-21-19-20(15-8-10-18(11-9-15)35-17-6-2-1-3-7-17)29-30(22(19)28-14-27-21)16(5-4-12-31)13-26-23(32)24(33)34/h1-3,6-11,14,16,24,31,33-34H,4-5,12-13H2,(H,26,32)(H2,25,27,28)/t16-/m1/s1

> <INCHI_KEY>
QBHKNZHFLDSLBV-MRXNPFEDSA-N

> <FORMULA>
C24H26N6O5

> <MOLECULAR_WEIGHT>
478.509

> <EXACT_MASS>
478.196467961

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
49.18709017551518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.0256924250000006

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.382616058822695

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.39772390244558

> <JCHEM_PKA_STRONGEST_BASIC>
4.05746593992491

> <JCHEM_POLAR_SURFACE_AREA>
168.64

> <JCHEM_REFRACTIVITY>
139.69160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypentyl]-2,2-dihydroxyacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02028

> <NAME>
M24

$$$$