6834
  -OEChem-10051719243D

 38 39  0     1  0  0  0  0  0999 V2000
    5.8689    0.2531   -0.1535 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8333    1.9884   -0.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -1.6816    1.0495 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2986    0.4469   -0.0594 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8617    1.3788    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912    1.4751    1.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.3976   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.9546   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    0.1724   -1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9138    0.5810    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6483   -1.3529   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    3.3373   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2947    1.9887   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2584    0.1284   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3078    0.5369    1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1786   -2.6373   -1.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800    0.3105   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -2.9243    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313   -3.4445    0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    0.9203   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    0.9712    2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3864    2.3661    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    2.1231    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8281    0.4873    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111    0.0292   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4344    0.7390    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8358   -0.7170   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2310    3.3410   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    4.0185    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    3.7639   -1.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6873    0.9741   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6261    2.3254   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507    2.6366    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7669   -0.0488   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8557    0.6766    2.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7837   -3.0087   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -3.5133    1.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -4.4488    0.0984 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>
DB00835

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC(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

> <INCHI_KEY>
ZDIGNSYAACHWNL-UHFFFAOYSA-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>
32.075815760458504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$