Mrv1652310201623512D          

 24 27  0  0  0  0            999 V2000
   -0.7145    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.5526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12299

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(N1CCN(CC1)C1CC1)C1=CC=C(CN2CCOCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27N3O2/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20/h1-4,18H,5-15H2

> <INCHI_KEY>
BGBVSGSIXIIREO-UHFFFAOYSA-N

> <FORMULA>
C19H27N3O2

> <MOLECULAR_WEIGHT>
329.444

> <EXACT_MASS>
329.210327121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
38.1574872756981

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]methyl}morpholine

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.3068186726666666

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.105204282948847

> <JCHEM_POLAR_SURFACE_AREA>
36.02

> <JCHEM_REFRACTIVITY>
95.8083

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(4-cyclopropylpiperazine-1-carbonyl)phenyl]methyl}morpholine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12299

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bavisant

> <SYNONYMS>
Bavisant

$$$$