KJ2
  Mrv0541 02241213492D          

 25 27  0  0  0  0            999 V2000
   -2.5227    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    1.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1358    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9642    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1796   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5665    0.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5773   -0.3307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942    2.3874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1250    1.8775    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2544   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1476   -2.1681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3407   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5601   -1.4536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890   -0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6035    0.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7469    0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4613    0.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08045

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCCOC1=CC=C(C=C1)C1=C(NN=C1)C1=CC(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN3O3/c19-15-8-13(16(23)9-17(15)24)18-14(10-21-22-18)11-2-4-12(5-3-11)25-7-1-6-20/h2-5,8-10,23-24H,1,6-7,20H2,(H,21,22)

> <INCHI_KEY>
XDDGJOIYZAMLBW-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN3O3

> <MOLECULAR_WEIGHT>
359.807

> <EXACT_MASS>
359.103669164

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8698368126131023

> <JCHEM_AVERAGE_POLARIZABILITY>
36.56422466670662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[4-(3-aminopropoxy)phenyl]-1H-pyrazol-5-yl}-6-chlorobenzene-1,3-diol

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
1.4911172701384148

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.190574439060264

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.855029186261382

> <JCHEM_PKA_STRONGEST_BASIC>
10.021166564158582

> <JCHEM_POLAR_SURFACE_AREA>
104.39

> <JCHEM_REFRACTIVITY>
97.94029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[4-(3-AMINOPROPOXY)PHENYL]-1H-PYRAZOL-5-YL}-6-CHLOROBENZENE-1,3-DIOL

$$$$