Mrv1572010161517292D          

 31 35  0  0  0  0            999 V2000
   -4.8570    1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    1.7197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5904    0.8946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8119    1.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    1.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119    0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    2.3820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    2.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904    0.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.1627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1511   -0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2782   -0.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9985   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074   -2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4278   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1366   -0.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550   -1.6964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -0.5693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -0.2672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  1  0  0  0
  5  8  1  0  0  0  0
  5 13  1  1  0  0  0
  6  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09195

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC[C@]1([H])C1=NN=C(CCN3CCN(CC3)C3=CC=CC(=C3)C(F)(F)F)N1C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1

> <INCHI_KEY>
BNRMWKUVWLKDQJ-YJBOKZPZSA-N

> <FORMULA>
C21H26F3N5

> <MOLECULAR_WEIGHT>
405.469

> <EXACT_MASS>
405.214030346

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.083319005107896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,8R)-5-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)-3,4,6-triazatricyclo[6.3.0.0²,⁶]undeca-2,4-diene

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.224533985

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.570691540003641

> <JCHEM_POLAR_SURFACE_AREA>
37.190000000000005

> <JCHEM_REFRACTIVITY>
108.39800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lorpiprazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09195

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lorpiprazole

> <SYNONYMS>
Lorpiprazole

$$$$