7X8
  Mrv0541 02241213182D          

 27 30  0  0  0  0            999 V2000
    5.9496    1.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9496    4.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    5.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    5.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    6.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    6.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0930    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8075    5.1115    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6641    3.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351   -1.0760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -0.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062   -1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    0.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207    1.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2351    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07256

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C1=CC(NC2=NC(NC3=C(Cl)C=CC4=C3OCO4)=CC=N2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN5O3/c19-12-4-5-13-16(27-9-26-13)15(12)23-14-6-7-21-18(24-14)22-11-3-1-2-10(8-11)17(20)25/h1-8H,9H2,(H2,20,25)(H2,21,22,23,24)

> <INCHI_KEY>
ZVQZIVCQLFGXFZ-UHFFFAOYSA-N

> <FORMULA>
C18H14ClN5O3

> <MOLECULAR_WEIGHT>
383.788

> <EXACT_MASS>
383.078517046

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.019341026115936424

> <JCHEM_AVERAGE_POLARIZABILITY>
36.93978950591287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-[(5-chloro-2H-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl}amino)benzamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.2807489970000003

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.138242500444491

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.765099322571198

> <JCHEM_PKA_STRONGEST_BASIC>
4.295120490491637

> <JCHEM_POLAR_SURFACE_AREA>
111.39000000000001

> <JCHEM_REFRACTIVITY>
99.6043

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(5-CHLORO-1,3-BENZODIOXOL-4-YL)AMINO]PYRIMIDIN-2-YL}AMINO)BENZAMIDE

$$$$