A42
  Mrv0541 02241213212D          

 23 24  0  0  0  0            999 V2000
    1.8493    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    2.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -3.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07314

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

> <INCHI_KEY>
URQYPXQXSVUVRG-UHFFFAOYSA-N

> <FORMULA>
C14H12ClN5O3

> <MOLECULAR_WEIGHT>
333.73

> <EXACT_MASS>
333.062866982

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005221803641322566

> <JCHEM_AVERAGE_POLARIZABILITY>
31.84760680044109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.808416496

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.78673334620693

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281952526266094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8452201441425693

> <JCHEM_POLAR_SURFACE_AREA>
109.16000000000001

> <JCHEM_REFRACTIVITY>
85.13329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

$$$$