2197
  -OEChem-10051719303D

 31 33  0     0  0  0  0  0  0999 V2000
    0.8474    2.3784    0.8405 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.3673    0.8697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9686   -0.0040   -0.6565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3430    0.0083    1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317    1.2009    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.1912    0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3237    0.6963    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3234   -0.6957    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    0.0054    0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3363    1.4182   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357   -1.4256   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248    0.0117    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.0043   -0.6297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    0.6963   -1.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3703   -0.7120   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4380    0.0081    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230   -0.0078   -1.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871   -0.0016   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1524   -0.0142   -2.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4072    0.0151    2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3379    2.5021   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.5095   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465    0.0192    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971   -0.0094   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1865    1.2271   -1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -1.2492   -1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2628    0.0131    1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452   -0.0153   -2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7489    0.8919   -2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2315   -0.0152   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7493   -0.9270   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01125

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9,14H,1H3

> <INCHI_KEY>
XRCFXMGQEVUZFC-UHFFFAOYSA-N

> <FORMULA>
C16H12O3

> <MOLECULAR_WEIGHT>
252.2647

> <EXACT_MASS>
252.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9964252475343891

> <JCHEM_AVERAGE_POLARIZABILITY>
26.29842498591164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)-2,3-dihydro-1H-indene-1,3-dione

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.7232339989999996

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.554801253117332

> <JCHEM_PKA_STRONGEST_BASIC>
-4.82388585418053

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
71.69670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$