94711
  -OEChem-03062015223D

 19 20  0     0  0  0  0  0  0999 V2000
   -4.0187    0.3375   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8148    1.8817    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -2.0299    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4137   -0.4946   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0399    0.8412    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.7217   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.5565   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    1.0663    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    0.3484   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8751   -1.3025    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3288    0.0107    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.6194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2004   -2.5978   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    2.0923    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7549    0.2064   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5727   -2.1358   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    2.4947    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539   -2.8530   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -2.1476   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03064

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2C=CC(Cl)=CC2=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)

> <INCHI_KEY>
NDRZSRWMMUGOBP-UHFFFAOYSA-N

> <FORMULA>
C9H7ClN2

> <MOLECULAR_WEIGHT>
178.62

> <EXACT_MASS>
178.0297759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.002418658171056

> <JCHEM_AVERAGE_POLARIZABILITY>
17.668620632917882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-chloroquinolin-4-amine

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9060191936666666

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.4203293857460055

> <JCHEM_POLAR_SURFACE_AREA>
38.91

> <JCHEM_REFRACTIVITY>
49.4845

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-chloroquinolin-4-amine

> <JCHEM_VEBER_RULE>
1

$$$$