8365
  -OEChem-11291911293D

 22 22  0     0  0  0  0  0  0999 V2000
    1.8861    0.3600   -0.1062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037   -2.1933   -0.3678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.7126    0.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -0.0250    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4831   -0.8557   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6091    1.3417    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -0.5637    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -0.0527   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7660   -0.3197   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    1.8775    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.0468   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    1.0967   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073    2.0136    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908   -0.3387    1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133   -0.9117   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -0.9548   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    2.9410    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9692    1.4641   -0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    0.8154   -0.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.4054   -1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9786    1.9692    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -2.6034   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15576

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6,10H,2H2,1H3

> <INCHI_KEY>
GYCKQBWUSACYIF-UHFFFAOYSA-N

> <FORMULA>
C9H10O3

> <MOLECULAR_WEIGHT>
166.1739

> <EXACT_MASS>
166.062994186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.814798029269195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.6799654129999997

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.719866888350952

> <JCHEM_PKA_STRONGEST_BASIC>
-4.28760964235841

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
44.81280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

$$$$