20055414
  -OEChem-10051722053D

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M  END
> <DATABASE_ID>
DB09195

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BNRMWKUVWLKDQJ-YJBOKZPZSA-N/SDF?record_type=3d

> <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

$$$$