73927
  -OEChem-10051720143D

 24 24  0     0  0  0  0  0  0999 V2000
    4.2476    0.1595   -1.2561 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8899   -0.0975    0.9742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -0.0837    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.0458    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9894    0.0019   -0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    1.1765    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0286   -1.2326    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    0.0253   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.2121    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -1.1971   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144    0.0632   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.0182   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3520   -1.0011    1.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654    0.7377    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8003   -0.8583   -1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.9198   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    2.1082    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181   -2.1911    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766    2.1709    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9176   -2.1283   -0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0213   -0.8410   -0.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045    0.9149   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6574    0.1449   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.1616   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03400

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(CCC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)

> <INCHI_KEY>
LDYGRLNSOKABMM-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9929978015724789

> <JCHEM_AVERAGE_POLARIZABILITY>
18.186242440136553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-methylphenyl)propanoic acid

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.5689841596666665

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.848286126593266

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
47.007799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$