AN1
  Mrv0541 02241213232D          

 20 22  0  0  0  0            999 V2000
   -1.2578   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07371

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(10-methyl-9-anthryl)propanoic acid

> <SYNONYMS>
3-(10-methyl-9-anthryl)propionic acid; 3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID

$$$$