Mrv1718003291815502D          

 35 38  0  0  1  0            999 V2000
   -1.2054   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983   -2.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1535   -2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3983    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4602    1.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    3.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8661    4.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928    4.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957    3.5495    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   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555    0.9520    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   -3.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3194   -3.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -3.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.9892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7574   -1.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -1.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.6644    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
 29 30  2  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02025

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N6O4/c1-2-20(32)27-14-17(10-13-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-8-11-19(12-9-16)35-18-6-4-3-5-7-18/h2-9,11-12,15,17H,1,10,13-14H2,(H,27,32)(H,33,34)(H2,26,28,29)/t17-/m1/s1

> <INCHI_KEY>
PBSUVSLBFFXSQM-QGZVFWFLSA-N

> <FORMULA>
C25H24N6O4

> <MOLECULAR_WEIGHT>
472.505

> <EXACT_MASS>
472.185903277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.04129163409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enamido)pentanoic acid

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.3792833202694217

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288029467005444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.678661770273753

> <JCHEM_PKA_STRONGEST_BASIC>
4.492540068765497

> <JCHEM_POLAR_SURFACE_AREA>
145.24999999999997

> <JCHEM_REFRACTIVITY>
141.17540000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(prop-2-enamido)pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02025

> <NAME>
PCI-45741 (M25)

> <UNII>
31R6NGO9QR

$$$$