446967
  -OEChem-10051721013D

 36 38  0     0  0  0  0  0  0999 V2000
    4.9571    0.0737   -1.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    0.0024    0.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.0105    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    1.2256    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3150   -1.2243    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    1.2051   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -1.2448   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.0297   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8138    0.0329    0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892    0.0478   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030    2.4608    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759   -2.4396    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4255    2.4204   -0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -2.4800   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8640   -0.0517   -0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    3.6586    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2890   -3.6577    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    3.6385   -0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -3.6779   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1592    0.0291   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    0.8727    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965   -0.8011    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.8287   -1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4913    0.9486   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3658    2.5581    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412   -2.5055    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4914    2.4848   -0.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -2.5758   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4408   -0.0617    0.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    0.7904   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -0.9016   -1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1203    4.6072    0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -4.5905    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071    4.5714   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700   -4.6265   -0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9083    0.0740   -1.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 36  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07371

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C=CC=CC2=C(CCC(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

> <INCHI_KEY>
CKQINRXZVYBCSC-UHFFFAOYSA-N

> <FORMULA>
C18H16O2

> <MOLECULAR_WEIGHT>
264.3184

> <EXACT_MASS>
264.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.989325713215612

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646307510916063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(10-methylanthracen-9-yl)propanoic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.547937673000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.032999569927233

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.90820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$