11N
  Mrv0541 02241213022D          

 26 29  0  0  0  0            999 V2000
   -1.2543    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    2.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06849

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC2=C(OCC22CCN(CC2)C(=O)\C=C\C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+

> <INCHI_KEY>
RQWYWHUKHYFIPB-VQHVLOKHSA-N

> <FORMULA>
C22H24N2O2

> <MOLECULAR_WEIGHT>
348.4382

> <EXACT_MASS>
348.183778022

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9945175581810717

> <JCHEM_AVERAGE_POLARIZABILITY>
39.294844573604756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidin]-1'-yl]-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5536351806666664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.258634248223672

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
104.3862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine

$$$$