2765355
  -OEChem-10051721263D

 34 37  0     0  0  0  0  0  0999 V2000
   -5.7146    3.3012    0.0244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3346   -2.4240   -0.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -3.3822   -0.1090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    0.6187   -0.9133 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    1.9786    0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    1.9827   -2.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -1.3054    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -1.1797   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641   -2.7173   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.7671    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751   -0.2678    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7400   -0.0994   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -3.1897    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -2.1593    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    0.1865    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459    1.0875    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9623   -0.2251   -0.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3559    0.5908    1.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3642    2.1375    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8805    0.8249   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5815    2.0062    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    1.4995    1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744    1.5029   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    0.7904    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4284   -4.2368   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700   -2.4564    0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.2148    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2194   -1.1313   -1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9548    0.2310    2.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1230    3.0482    1.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8245    0.7093   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8365    1.8791    2.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5261    1.6550   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    2.6483   -2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 22  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
 22 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08707

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=CC(=N1)C1=CC2=C(ON=C2C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

> <INCHI_KEY>
AQVFETGXIRKVAQ-UHFFFAOYSA-N

> <FORMULA>
C17H11ClN4O

> <MOLECULAR_WEIGHT>
322.748

> <EXACT_MASS>
322.062138701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01132663414503327

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65670593587297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.843814855666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.536030117627806

> <JCHEM_PKA_STRONGEST_BASIC>
4.077811336232395

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
89.47160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$