213013
  -OEChem-10051722533D

 35 37  0     0  0  0  0  0  0999 V2000
    2.5803    4.8660   -0.2263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453    0.6928    2.2262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -2.5836   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745   -0.9395   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8151    1.5606    0.8060 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -1.0656   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.6870   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.3751   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.8424    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172   -3.0783    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    1.0292   -1.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369    1.1097    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280   -3.2337    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -3.8515    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -1.4127   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7425   -0.3644   -0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773    2.4179   -1.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    2.4984    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    3.1526   -0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5998   -0.3768   -1.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8691    0.5956    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5865    0.6000   -1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6514    1.5374   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023   -1.3792   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -3.6408    0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    0.0704   -0.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.4717   -2.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820    0.6154    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0314   -3.8359    0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8093   -4.9350    0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4305    2.9144   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    3.0578    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215   -1.1241   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823    0.6271   -2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4026    2.3203   -0.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 17  1  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C1=C(NC(=O)C2=C(Cl)N=CC=C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)

> <INCHI_KEY>
WYEMLYFITZORAB-UHFFFAOYSA-N

> <FORMULA>
C18H12Cl2N2O

> <MOLECULAR_WEIGHT>
343.207

> <EXACT_MASS>
342.03266843

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.25387298040561e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90455641871459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-{4'-chloro-[1,1'-biphenyl]-2-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
4.9229500863333335

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.271784775641786

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10852538064031168

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
95.24170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$