16960
  -OEChem-10051719143D

 38 39  0     1  0  0  0  0  0999 V2000
    5.8682    0.2521   -0.1514 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8348    1.9868   -0.2824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6193   -1.6812    1.0494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2988    0.4473   -0.0603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8619    1.3790    1.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3916    1.4742    1.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    0.3991   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.9547   -0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.1728   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    0.5835    1.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6478   -1.3538   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3141    3.3361   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.9861   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585    0.1288   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    0.5397    1.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.6386   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9794    0.3123   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -2.9243    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9285   -3.4453    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5742    0.9203   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6268    0.9718    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875    2.3667    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7289    2.1221    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8276    0.4861    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3115    0.0283   -2.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    0.7420    2.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8361   -0.7182   -1.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    3.3406   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    4.0173    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7471    3.7621   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6880    0.9712   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6284    2.3223   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7523    2.6338    0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677   -0.0497   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8534    0.6799    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -3.0106   -1.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272   -3.5129    1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -4.4499    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  2  0  0  0  0
 10 26  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00405

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC[C@@H](C1=CC=C(Br)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19BrN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
ZDIGNSYAACHWNL-HNNXBMFYSA-N

> <FORMULA>
C16H19BrN2

> <MOLECULAR_WEIGHT>
319.239

> <EXACT_MASS>
318.073161265

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9974034901515103

> <JCHEM_AVERAGE_POLARIZABILITY>
31.838223053045315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3S)-3-(4-bromophenyl)-3-(pyridin-2-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.749658864

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.478390040370506

> <JCHEM_POLAR_SURFACE_AREA>
16.130000000000003

> <JCHEM_REFRACTIVITY>
83.66830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$