445952
  -OEChem-10311712413D

 53 55  0     1  0  0  0  0  0999 V2000
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   -6.0798    1.3813    0.9869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -1.7499   -0.5907 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    3.0628   -0.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8428   -1.3050   -0.1965 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9134    0.8866   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3530    2.8056   -0.3657 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    0.5851    0.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.7888    0.7174    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8708   -1.3511   -1.9997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -3.1349   -0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    2.3236    0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6424    3.4588   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1203    1.4313    0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610    2.8136    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2808    3.7045   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2413    1.6769    0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.2117   -0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042    0.1010   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132   -2.1237   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843    0.5869   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965   -3.3748    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -1.6740   -0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    1.9610   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364   -2.4651   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6568   -4.1658    0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267   -3.7110    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7752   -0.8725   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8788   -1.2727   -2.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -2.0846   -2.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3284   -3.4511    0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6802   -3.8133   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3658   -3.2706   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9748    1.3199    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3728    4.1549   -0.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4041    0.5571    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0333    4.5933   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07750

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNLAGGCSJGJECE-MRXNPFEDSA-N/SDF?record_type=3d

> <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

$$$$