3627
  -OEChem-12032017203D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.5377   -4.5179   -0.2366 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0562    0.3336   -0.3754 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.1040   -0.9101    0.0675 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.9531    1.4554   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1641    0.4016    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6540   -0.9991   -0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427    1.2193    0.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -1.1380   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    0.5059    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186   -0.8458    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9609    1.6744    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712   -1.4617   -0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.8700   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8137   -1.9156    1.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195    2.1958    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    2.2696   -1.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581   -2.0131   -0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -3.0589    0.9533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    3.3626    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6315    3.4366   -1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700   -3.1077   -0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    3.9830   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    2.3614    0.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4345    1.7422   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.4372    1.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.7154   -0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -1.3389    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6451    0.6926    1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.2009    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -2.1760   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493   -0.5082   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6607    1.0665   -0.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0573    0.5743    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1632   -1.3350    0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -0.9855   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817   -2.5397   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.0544   -1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -1.8853    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611    1.7190    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.8590   -1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5085   -2.0395   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -3.9016    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534    3.7877    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    3.9171   -2.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755    4.8908   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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  9  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 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  2  0  0  0  0
 14 38  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15979

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3

> <INCHI_KEY>
WEUCDJCFJHYFRL-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2

> <MOLECULAR_WEIGHT>
314.86

> <EXACT_MASS>
314.1549764

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999237228063134

> <JCHEM_AVERAGE_POLARIZABILITY>
35.214751877078086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-chlorophenyl)(phenyl)methyl]-4-methyl-1,4-diazepane

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.210006764666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.627333818889282

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
94.6038

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homochlorcyclizine

> <JCHEM_VEBER_RULE>
1

$$$$