11488320
  -OEChem-10051722423D

 58 61  0     0  0  0  0  0  0999 V2000
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    7.0862   -0.9655   -0.3078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    4.3329   -0.1618 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3621   -1.2524   -0.5424 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1054   -2.6079    1.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0576   -0.3291   -0.2719 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2434    1.4193    0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153    0.6162   -0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    1.0151   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077   -0.5379   -1.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2837   -0.1928    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.6982   -0.9519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1470   -2.3818   -0.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347    2.1920   -0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5442   -1.8967    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578    1.3417   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    3.4863   -0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9527    1.7989    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419    3.9337    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    3.1071    0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0888    1.0032    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4203   -2.3303    1.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269    2.6871    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213    5.1379   -1.3343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7257   -1.4971    0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287   -2.4935   -0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0936   -1.6707    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931   -3.6525   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7582   -2.8297    1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0579   -3.8206    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484    0.2769    0.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261    1.7786    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    1.4904   -0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6608   -0.1844   -2.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.8846   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2667    0.1812    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7967   -0.5682    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835   -2.1466   -0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -2.4682   -1.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2506   -3.1520   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766   -2.8378    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    0.3330   -0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -3.3837    1.7419 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3672   -2.3822    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1063   -3.0971    1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698   -1.3427    1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12183

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)CN1CCC(CC1)OC1=C(OC)C=C2N=CN=C(NC3=CC=CC(Cl)=C3F)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClFN5O3/c1-26-21(31)12-30-8-6-14(7-9-30)33-20-10-15-18(11-19(20)32-2)27-13-28-23(15)29-17-5-3-4-16(24)22(17)25/h3-5,10-11,13-14H,6-9,12H2,1-2H3,(H,26,31)(H,27,28,29)

> <INCHI_KEY>
DFJSJLGUIXFDJP-UHFFFAOYSA-N

> <FORMULA>
C23H25ClFN5O3

> <MOLECULAR_WEIGHT>
473.93

> <EXACT_MASS>
473.1629955

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.40331115877852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.8123728123333334

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.124330663190225

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.051384524658921

> <JCHEM_PKA_STRONGEST_BASIC>
6.97539985982261

> <JCHEM_POLAR_SURFACE_AREA>
88.61000000000001

> <JCHEM_REFRACTIVITY>
123.8024

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-({4-[(3-chloro-2-fluorophenyl)amino]-7-methoxyquinazolin-6-yl}oxy)piperidin-1-yl]-N-methylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$