Mrv1909 10112215572D          

 33 36  0  0  0  0            999 V2000
    1.4289    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.9187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  2  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 11  2  0  0  0  0
 25 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  2  0  0  0  0
 27 17  1  0  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  1  0  0  0  0
 31 28  1  0  0  0  0
 32 10  1  0  0  0  0
 33 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17027

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CN1CCN(CCOC(C2=CC=CC=C2)C2=CC=CC=C2)CC1)=C(\[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32N2O/c1-4-11-25(12-5-1)13-10-18-29-19-21-30(22-20-29)23-24-31-28(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-17,28H,18-24H2/b13-10+

> <INCHI_KEY>
XFBDGHFDKJITGC-JLHYYAGUSA-N

> <FORMULA>
C28H32N2O

> <MOLECULAR_WEIGHT>
412.577

> <EXACT_MASS>
412.251463658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.809766846545383

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59752206439129

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(diphenylmethoxy)ethyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
5.833415631666668

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.6290532929150086

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
130.90829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB17027

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GBR-12783

> <SALTS>
GBR-12783 dihydrochloride

$$$$