Mrv0541 02231218162D          

 33 37  0  0  0  0            999 V2000
    5.7745    2.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.6301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    2.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    2.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4420    1.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8247    2.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809    3.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    3.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    4.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3832    4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  2  0  0  0  0
 25 31  2  0  0  0  0
 26 32  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06446

> <DATABASE_NAME>
drugbank

> <SMILES>
C(CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)CC1(OCCO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

> <INCHI_KEY>
LRMJAFKKJLRDLE-UHFFFAOYSA-N

> <FORMULA>
C29H34N2O2

> <MOLECULAR_WEIGHT>
442.5925

> <EXACT_MASS>
442.262028342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9500118413541833

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4660764144218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.913805491000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.278561776309065

> <JCHEM_POLAR_SURFACE_AREA>
24.940000000000005

> <JCHEM_REFRACTIVITY>
134.12980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06446

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dotarizine

> <SYNONYMS>
dotarizina; Dotarizine

$$$$