812
  Mrv0541 02241213182D          

 22 24  0  0  0  0            999 V2000
    2.3933    3.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    2.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0608    2.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    2.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4959    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754    1.5356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1905    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    0.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5261    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9287   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0781   -3.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -3.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7190   -3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.2082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  5 22  1  1  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 16  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07260

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COC2=CC=C(NCC3=CC=CC=C3)C=C2)CCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O/c1-2-5-15(6-3-1)13-20-16-8-10-18(11-9-16)21-14-17-7-4-12-19-17/h1-3,5-6,8-11,17,19-20H,4,7,12-14H2/t17-/m1/s1

> <INCHI_KEY>
HITMFLNAOQIZSN-QGZVFWFLSA-N

> <FORMULA>
C18H22N2O

> <MOLECULAR_WEIGHT>
282.3801

> <EXACT_MASS>
282.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0078859864594463

> <JCHEM_AVERAGE_POLARIZABILITY>
33.29159557203176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-4-{[(2R)-pyrrolidin-2-yl]methoxy}aniline

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.1139869166666663

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.557315750794174

> <JCHEM_POLAR_SURFACE_AREA>
33.29

> <JCHEM_REFRACTIVITY>
87.26320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-benzyl-4-[(2R)-pyrrolidin-2-ylmethoxy]aniline

$$$$