156391
  -OEChem-10051719233D

 31 32  0     1  0  0  0  0  0999 V2000
   -4.6881   -0.1815   -0.2526 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0783    0.7631   -0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804    1.2333   -1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.3998    0.3840 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6726   -0.5832    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5809    0.3324    0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.9290   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    0.4888    0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -1.8237   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.9969   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5460   -0.0026    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    1.4004    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -1.0854   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472   -0.0133   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.6153   -0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    1.2271    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5181    0.9551   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.3498    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    1.4581    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -2.6692   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5782   -2.9753   -0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340   -0.0263    1.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107    1.0106    2.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108   -0.6925    2.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    2.3786    0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904   -2.0491   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    2.1010    0.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377    1.4135   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5525    0.6414   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049    1.7622   -0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4576    1.2902    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00788

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1

> <INCHI_KEY>
CMWTZPSULFXXJA-VIFPVBQESA-N

> <FORMULA>
C14H14O3

> <MOLECULAR_WEIGHT>
230.2592

> <EXACT_MASS>
230.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9984523218733179

> <JCHEM_AVERAGE_POLARIZABILITY>
24.805555879075378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.985785874666666

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.190353313973411

> <JCHEM_PKA_STRONGEST_BASIC>
-4.828411505428834

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
64.85350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$