FBL
  Mrv0541 02241213372D          

 31 33  0  0  0  0            999 V2000
    1.0624   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.8845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    4.5345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4914   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07755

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C

> <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-/m0/s1

> <INCHI_KEY>
InChIKey=GNLAGGCSJGJECE-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25285637792793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
447.122880419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.641558226

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
448.346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.217838206785448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611954392003572

> <JCHEM_PKA_STRONGEST_BASIC>
8.698721587255056

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
120.00859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$