447959
  -OEChem-10051720363D

 35 37  0     0  0  0  0  0  0999 V2000
    3.8877   -0.1812   -0.6339 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469    3.0005   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -1.7016   -0.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.0182    0.5506 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -0.9255   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -3.2836   -0.1261 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -0.0977    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1593    1.1443    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488   -1.2319    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899    1.4262   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -1.9833   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.4951   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9359   -2.5220   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9548    1.6134    1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    0.6701   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.4670    0.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -3.5175   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900    2.0531   -0.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9808    1.8633   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7972    0.7260    0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    1.8912    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855   -2.7845   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    2.4872    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1780    1.9103    0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5556    0.8440    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6478   -2.5381   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    0.6778   -1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5134   -1.3679    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -4.5630   -0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405    2.1105   -1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338    3.0727   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3187    1.4888    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850    0.7479    1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8219    2.8143    0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0810    3.7287   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 19  1  0  0  0  0
  2 35  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 11  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC(C)=C(S1)C1=NC(NC2=CC=CC(O)=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4OS/c1-9-14(21-10(2)17-9)13-6-7-16-15(19-13)18-11-4-3-5-12(20)8-11/h3-8,20H,1-2H3,(H,16,18,19)

> <INCHI_KEY>
JJDRRZFRTKZLFT-UHFFFAOYSA-N

> <FORMULA>
C15H14N4OS

> <MOLECULAR_WEIGHT>
298.363

> <EXACT_MASS>
298.08883178

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002288009651488306

> <JCHEM_AVERAGE_POLARIZABILITY>
31.42311572878556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(2,4-dimethyl-1,3-thiazol-5-yl)pyrimidin-2-yl]amino}phenol

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.8078913859999997

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.654055483778556

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.630307566940651

> <JCHEM_PKA_STRONGEST_BASIC>
2.6456172459858838

> <JCHEM_POLAR_SURFACE_AREA>
70.93

> <JCHEM_REFRACTIVITY>
81.92429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$