10420741
  -OEChem-10261720013D

 27 28  0     0  0  0  0  0  0999 V2000
    3.2958    2.1605    0.4955 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -0.6266   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.0459    0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628    0.1352   -0.1210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467    0.8977   -0.9030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1494   -1.1819    0.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3315    1.3050   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5278   -0.7007    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0741   -0.1837   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.9172    0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6719   -1.4280   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.7793    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.5659   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -0.4623   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262    0.4262   -1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    1.8064   -1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6839   -1.7194    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2605   -1.8844   -0.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2402    1.9233    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8239    1.9194   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1649   -1.5694    1.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4431   -0.1430    1.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738    0.4435    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    1.8863    0.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0667   -2.3071   -0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888   -2.5386   -0.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4318   -1.5545   -0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 27  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C(=C([H])C(Cl)=C1O)N1C([H])([H])C([H])([H])NC([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H13ClN2O/c11-9-7-8(1-2-10(9)14)13-5-3-12-4-6-13/h1-2,7,12,14H,3-6H2

> <INCHI_KEY>
FXECOYYRPDGOQB-UHFFFAOYSA-N

> <FORMULA>
C10H13ClN2O

> <MOLECULAR_WEIGHT>
212.68

> <EXACT_MASS>
212.0716407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.817852625696915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-4-(piperazin-1-yl)phenol

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.1849188341705652

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.490452574558237

> <JCHEM_PKA_STRONGEST_BASIC>
9.146433258750514

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
58.02770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-4-(piperazin-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

$$$$