42642648
  -OEChem-10051723593D

 51 55  0     1  0  0  0  0  0999 V2000
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   -6.1390    2.8415    0.0669 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482    1.0327   -0.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934    2.2821   -0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6064    0.6211    0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857   -0.6355    0.7792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831   -4.1159   -0.2345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -2.9489    0.3519 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4705    1.5564   -0.2897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1445    3.7329   -0.6738 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4387    4.0765    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1767    1.8911   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8614   -0.5719    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7551   -1.7575    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    4.4680   -0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.5642    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3789   -2.9689   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -1.8184    0.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4904   -1.7650   -0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497   -2.9475   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6367   -0.2185    0.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3303   -0.6582   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.6361    1.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3607   -4.0437    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    0.6115    0.1285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443   -0.2431   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    1.0511    1.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4916    0.6981    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    0.5821    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9982   -0.2110   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6995    1.1000   -0.7245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    3.9339   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2971    4.4292    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0202    4.8209   -0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    4.2459    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0597    5.5505   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0281    4.1655   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6019    0.4835    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.3543    0.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5585   -1.7930   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2658   -3.8680   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661   -0.0881    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.3133   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.9876    2.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8057   -4.9710   -0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2057   -0.2313    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3490    1.7722   -1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB05944

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H]1COC(NC2=CC=C3N=CN=C(NC4=CC=C(OCC5=NC=CS5)C(Cl)=C4)C3=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1

> <INCHI_KEY>
UWXSAYUXVSFDBQ-CYBMUJFWSA-N

> <FORMULA>
C22H19ClN6O2S

> <MOLECULAR_WEIGHT>
466.94

> <EXACT_MASS>
466.0978727

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
48.53300882406544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N4-{3-chloro-4-[(1,3-thiazol-2-yl)methoxy]phenyl}-N6-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.6675741010000005

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.092012667943454

> <JCHEM_PKA_STRONGEST_BASIC>
4.642323765236216

> <JCHEM_POLAR_SURFACE_AREA>
93.55

> <JCHEM_REFRACTIVITY>
124.1753

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N4-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-N6-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine

> <JCHEM_VEBER_RULE>
0

$$$$