445950
  -OEChem-10311712443D

 53 55  0     1  0  0  0  0  0999 V2000
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   -4.0444    0.8815    0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1239   -0.0322    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3012   -0.5474    0.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4355   -0.3264   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893   -0.4098    0.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0349   -1.3376    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2772    0.9501    0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    0.8002   -1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565   -0.9093    0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987    1.3784   -0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384    0.4487   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2379   -2.0038    0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07751

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C1=CC=C(OC[C@@H](O)CN(C)C)C=C1)C1=CC(=NC=N1)N([H])C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1

> <INCHI_KEY>
ZVSBKYYVBCKDBO-HNNXBMFYSA-N

> <FORMULA>
C21H23F2N5O2

> <MOLECULAR_WEIGHT>
415.4364

> <EXACT_MASS>
415.181981415

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.79442603469842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.634544254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.09017954135803

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.416770750084979

> <JCHEM_PKA_STRONGEST_BASIC>
8.69770902382887

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
111.19929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$