Mrv0541 02231217582D          

 28 31  0  0  0  0            999 V2000
    6.3443    0.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -1.8662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9069    3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5599   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3694   -1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6896   -2.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9845   -0.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9197    0.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -3.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4203    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1636    2.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7511    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2410    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0905    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7605    2.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0746   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1394   -4.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -4.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595   -4.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 23  2  0  0  0  0
 13 24  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04859

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CCC1CCN(CC2=CC=CC=C2)CC1)C1=CC2=C(CCCCN2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O/c28-25(23-11-10-22-8-4-5-15-26-24(22)18-23)12-9-20-13-16-27(17-14-20)19-21-6-2-1-3-7-21/h1-3,6-7,10-11,18,20,26H,4-5,8-9,12-17,19H2

> <INCHI_KEY>
PMBLXLOXUGVTGB-UHFFFAOYSA-N

> <FORMULA>
C25H32N2O

> <MOLECULAR_WEIGHT>
376.5344

> <EXACT_MASS>
376.251463656

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9963233449516261

> <JCHEM_AVERAGE_POLARIZABILITY>
45.36062918947569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-benzylpiperidin-4-yl)-1-(2,3,4,5-tetrahydro-1H-1-benzazepin-8-yl)propan-1-one

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.776966388666667

> <ALOGPS_LOGS>
-5.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.970552715151307

> <JCHEM_PKA_STRONGEST_BASIC>
9.2367690810037

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
118.68120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04859

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Zanapezil

> <SYNONYMS>
Zanapezil; Zanepezil

$$$$