Mrv1718010311712412D          

 32 34  0  0  0  0            999 V2000
   -3.2151    0.6682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731   -0.9817    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    0.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    0.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6441    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3586    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 32  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 28  2  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07750

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C1=CC=C(OC[C@H](O)CN(C)C)C=C1)C1=NC=CC(=N1)N([H])C1=C(Cl)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

> <INCHI_KEY>
GNLAGGCSJGJECE-MRXNPFEDSA-N

> <FORMULA>
C21H23Cl2N5O2

> <MOLECULAR_WEIGHT>
448.346

> <EXACT_MASS>
447.122880419

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25953074438435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.641558226

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.337734273652963

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.763070562170267

> <JCHEM_PKA_STRONGEST_BASIC>
8.698649057771597

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
120.00860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-[4-({4-[(2,5-dichlorophenyl)amino]pyrimidin-2-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[4-({4-[(2,5-Dichlorophenyl)amino]-2-pyrimidinyl}amino)phenoxy]-3-(dimethylamino)-2-propanol

$$$$