40578888
  -OEChem-10261720003D

 32 33  0     1  0  0  0  0  0999 V2000
   -0.3786   -1.5129   -1.4942 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690   -0.4289    0.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -1.5760    0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.2386    0.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6913    0.6900   -0.0086 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2073    0.5477    0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.2812    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.4324   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4372    1.3945    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2007   -0.5657   -0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0489    1.2611    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    0.1465    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2664    1.0363   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157   -0.5569    0.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.2155   -0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -1.0523    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2055    1.0859   -0.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -1.1820    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7865   -0.1129    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    1.4989    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706   -1.1012   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    2.1625    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.9278    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    0.1990   -2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3313    1.2851   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    1.9006   -1.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3847    2.1569   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796   -1.8959    0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8295    1.9218   -0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -2.1205    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134   -1.2382    0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3692   -1.1316    0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01566

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC(=O)[C@]([H])(C1=C([H])C(F)=C(C([H])=C1[H])C1=C([H])C([H])=C(O)C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m0/s1

> <INCHI_KEY>
GTSMMBJBNJDFRA-VIFPVBQESA-N

> <FORMULA>
C15H13FO3

> <MOLECULAR_WEIGHT>
260.264

> <EXACT_MASS>
260.084872442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.346614345051528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{2-fluoro-4'-hydroxy-[1,1'-biphenyl]-4-yl}propanoic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.6403423603333334

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.66094014354013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.237201146966026

> <JCHEM_PKA_STRONGEST_BASIC>
-5.498806164473071

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
69.2736

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{2-fluoro-4'-hydroxy-[1,1'-biphenyl]-4-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$