4BH
  Mrv0541 02241213122D          

 20 22  0  0  0  0            999 V2000
   -0.8458    1.7340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    1.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    2.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    1.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0121    0.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -1.2259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957   -2.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1707   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843   -1.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2666   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -0.4611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07100

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C(Cl)C=C1C1=C(C=NN1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)

> <INCHI_KEY>
RFPHEBUOQYYPDO-UHFFFAOYSA-N

> <FORMULA>
C13H15ClN4O2

> <MOLECULAR_WEIGHT>
294.737

> <EXACT_MASS>
294.088353451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8741425517856821

> <JCHEM_AVERAGE_POLARIZABILITY>
29.190464654294523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-6-[4-(piperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
0.4315974469478628

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.50815274429139

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.935701097806227

> <JCHEM_PKA_STRONGEST_BASIC>
8.758795831965989

> <JCHEM_POLAR_SURFACE_AREA>
84.41

> <JCHEM_REFRACTIVITY>
78.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07100

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

$$$$