2782
  -OEChem-11242012493D

 43 46  0     0  0  0  0  0  0999 V2000
    5.6431   -2.3962    1.1027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9420   -1.4410    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146    0.5610   -0.4939 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5959    1.0847    1.0784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5701   -0.8940   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738   -2.8374    0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9745   -1.4772   -0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -2.7525    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4929   -1.3080    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828    0.1385    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0184    1.9122   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6443   -0.2417   -1.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    2.2148    0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8976   -0.7823   -0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8509    2.8665   -0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    3.5434    1.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122    4.1838   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    4.5183    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.0120   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -0.0441   -0.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -2.5128    0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330   -0.5449   -0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100   -1.7793    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0656   -1.2330   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073    0.1999   -0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427   -3.4581   -0.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351   -3.2757    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3621   -1.6823   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6664   -0.7840   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -3.6347   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4721   -2.6768    1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.8998   -0.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0788   -1.7290    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8974    0.3888   -2.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -1.0344   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5641    2.6209   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    3.8134    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377    4.9620   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024    5.5510    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9615   -2.6112   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.9110   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -3.4781    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498    0.0363   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15932

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(CN2C(CN3CCCC3)=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

> <INCHI_KEY>
CJXAEXPPLWQRFR-UHFFFAOYSA-N

> <FORMULA>
C19H20ClN3

> <MOLECULAR_WEIGHT>
325.84

> <EXACT_MASS>
325.1345754

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9974303480776419

> <JCHEM_AVERAGE_POLARIZABILITY>
35.43644009143183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)methyl]-2-[(pyrrolidin-1-yl)methyl]-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.232058544000001

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.419906067229508

> <JCHEM_POLAR_SURFACE_AREA>
21.060000000000002

> <JCHEM_REFRACTIVITY>
94.69330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clemizole

> <JCHEM_VEBER_RULE>
1

$$$$