132831
  -OEChem-01162015313D

 25 25  0     0  0  0  0  0  0999 V2000
    1.4756    2.5082   -0.5440 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1638   -2.6770   -0.3243 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1111    1.3269    0.1823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397    0.5676    1.5965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231    1.0593    0.0842 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    0.3964   -0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -1.1616    0.1691 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938   -0.1217   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031    0.3089   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.8283   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0632   -1.4697   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    0.4259    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558   -1.8720    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3719   -0.9243    0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4632    0.6338    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6724    0.1712   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045   -0.4545   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5921    1.1833   -1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879   -2.9201    0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -1.2448    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    2.2142    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6499   -0.3647   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213    1.3335   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -1.8529    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5120   -1.5126    0.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02968

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NC(=O)CC1=C(Cl)C=CC(O)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Cl2N3O2/c10-5-1-2-6(15)8(11)4(5)3-7(16)14-9(12)13/h1-2,15H,3H2,(H4,12,13,14,16)

> <INCHI_KEY>
WJJWHWYOPUIOBR-UHFFFAOYSA-N

> <FORMULA>
C9H9Cl2N3O2

> <MOLECULAR_WEIGHT>
262.09

> <EXACT_MASS>
261.0071819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000649093953285

> <JCHEM_AVERAGE_POLARIZABILITY>
23.326668163963053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-carbamimidoyl-2-(2,6-dichloro-3-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.048116839073444

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.637610750009827

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.279205032489894

> <JCHEM_PKA_STRONGEST_BASIC>
8.690655659647883

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
71.615

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-carbamimidoyl-2-(2,6-dichloro-3-hydroxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$