7175
  -OEChem-07021811023D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.7020   -0.1684    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.9160   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -1.0423    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    0.2137    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.3953    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.7138   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.8543    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.3210   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -0.9712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.8803   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.4118    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.4861   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -1.6612   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -1.6495    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.8118   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    0.8140    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -0.1405   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6340   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.1274    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.3902   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.7240    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    1.6115   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -2.4775    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.1425   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCOC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3

> <INCHI_KEY>
QELSKZZBTMNZEB-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.34862036697895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 4-hydroxybenzoate

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.552487808

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500030087255478

> <JCHEM_PKA_STRONGEST_BASIC>
-6.064410476854477

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
49.33680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propylparaben

> <JCHEM_VEBER_RULE>
0

$$$$