PFE
  Mrv0541 02231216302D          

 30 33  0  0  0  0            999 V2000
   -2.5305    5.1410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661    4.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    3.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5562    3.7198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    2.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361    2.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    1.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    1.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1748   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -2.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8892   -2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6037   -2.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -2.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326   -3.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02848

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(OCC)C=C2C(NC3=CC=CC(=C3)C3=CSC(CO)=N3)=NC=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
ZJESXGUODSBHSK-UHFFFAOYSA-N

> <FORMULA>
C22H22N4O3S

> <MOLECULAR_WEIGHT>
422.5

> <EXACT_MASS>
422.14126128

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010064735574758472

> <JCHEM_AVERAGE_POLARIZABILITY>
46.54927545095033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-{3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl}-1,3-thiazol-2-yl)methanol

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
3.855404374333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.01268508751296

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.628309647742324

> <JCHEM_PKA_STRONGEST_BASIC>
4.637688116310925

> <JCHEM_POLAR_SURFACE_AREA>
89.39000000000001

> <JCHEM_REFRACTIVITY>
116.13929999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02848

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[3-(6,7-Diethoxy-Quinazolin-4-Ylamino)-Phenyl]-Thiazol-2-Yl}-Methanol

$$$$