Mrv1652309181718272D          

 21 23  0  0  0  0            999 V2000
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   -3.9510   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -2.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2366   -0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8077   -0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -0.4034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2924   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269   -0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    1.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078    2.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5221    2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    2.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2367    1.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
  9 17  2  0  0  0  0
 21  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13479

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCCC1)N(CC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2/c1-3-9-18(10-4-1)17-21(19-11-5-2-6-12-19)16-15-20-13-7-8-14-20/h1-6,9-12H,7-8,13-17H2

> <INCHI_KEY>
MXHODDGKGSGCDI-UHFFFAOYSA-N

> <FORMULA>
C19H24N2

> <MOLECULAR_WEIGHT>
280.415

> <EXACT_MASS>
280.193948781

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75832756836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[2-(pyrrolidin-1-yl)ethyl]aniline

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
4.230204781

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.268358939552924

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
90.65930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histapyrrodine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Histapyrrodine

> <SYNONYMS>
Histapyrrodine

$$$$