3151
  -OEChem-10051719313D

 54 58  0     0  0  0  0  0  0999 V2000
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    4.5870   -0.5268   -0.2696 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7414    0.1735   -0.0815 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2061   -0.9546    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -2.8337    0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -1.9787    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4739    0.0434    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.5126   -1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   -1.3459   -0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1937    0.8484   -0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258   -0.4054    1.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4892    1.2431   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5815    0.8463    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3409   -0.0177    1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388   -0.9731   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9050    1.2675    0.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    0.7975    0.6954 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291    1.7211    0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2431    2.5712    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472    3.0513    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    3.4717    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4139   -3.2860    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962   -3.6572   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8087   -1.2211    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7196   -2.6356    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.1458   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.7444   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01184

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)

> <INCHI_KEY>
FGXWKSZFVQUSTL-UHFFFAOYSA-N

> <FORMULA>
C22H24ClN5O2

> <MOLECULAR_WEIGHT>
425.911

> <EXACT_MASS>
425.161852744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5164746559175315

> <JCHEM_AVERAGE_POLARIZABILITY>
45.6114064047825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-1-{1-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
2.900103093

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.142072329278523

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.524702280602332

> <JCHEM_PKA_STRONGEST_BASIC>
7.0286370818592845

> <JCHEM_POLAR_SURFACE_AREA>
67.92

> <JCHEM_REFRACTIVITY>
119.37370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$