39941
  -OEChem-10051720423D

 33 35  0     1  0  0  0  0  0999 V2000
   -7.2831    0.6113    0.1048 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9273   -1.3347    0.1861 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    1.2137    0.5065 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2362    1.3874    1.4943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.8172   -0.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4889   -0.1499   -0.3869 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0506   -0.5169   -0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.0940   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.4683   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -1.2238    0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091   -1.8367    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3754   -2.2267    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    0.3690   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718   -0.0737   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983    0.0916   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    0.8868    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6236   -0.9972    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693    1.3420   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0086   -0.8369    0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7543    1.5023   -0.2429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5740    0.4129    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042   -1.0408   -0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3210    1.4934   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -2.5894    0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -3.2444    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -0.3250   -2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    1.3494   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9259    0.4749   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -1.9869    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7509    2.2059   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6353   -1.6944    0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    2.4820   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    1.8814    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04812

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)=O)C1=CC2=C(OC(=N2)C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClNO3/c1-9(16(19)20)11-4-7-14-13(8-11)18-15(21-14)10-2-5-12(17)6-3-10/h2-9H,1H3,(H,19,20)

> <INCHI_KEY>
MITFXPHMIHQXPI-UHFFFAOYSA-N

> <FORMULA>
C16H12ClNO3

> <MOLECULAR_WEIGHT>
301.724

> <EXACT_MASS>
301.050570962

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9954833709568185

> <JCHEM_AVERAGE_POLARIZABILITY>
31.33763201689208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.1294149

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656784715833823

> <JCHEM_PKA_STRONGEST_BASIC>
0.09100770678082863

> <JCHEM_POLAR_SURFACE_AREA>
63.330000000000005

> <JCHEM_REFRACTIVITY>
88.51160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$