142411678
  -OEChem-09062317283D

 40 42  0     1  0  0  0  0  0999 V2000
    5.6971   -0.3678    1.2709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    2.5865   -0.1659 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883   -1.7293   -0.2903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2021    1.2532    0.1994 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875   -1.4033   -0.3090 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -1.9740    0.8098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5692   -0.1703    0.1679 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9916   -0.3645   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5251   -0.9161   -0.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    0.4691    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    1.9247    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1412    2.0315    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -0.7457   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -1.5243   -0.8974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294   -0.3258   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9244   -2.3614    0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669   -0.7064    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    0.9116   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    0.1876    0.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820    1.7892   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2369    1.4356   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5281   -0.5787    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0200   -0.0840   -1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5369   -0.5578   -1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7739   -1.9841   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1269    0.0558    1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9954    0.3982   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6284    2.3851   -0.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    2.4805    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2006    1.6199   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    3.0811    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0963    1.6989    2.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8379    0.3104   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -1.1005    0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0151   -1.1558   -1.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -2.5964   -0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2784   -1.8060   -0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -3.3156    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    1.1880   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    2.7616   -1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 37  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18017

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1CCCN[C@@H]1CCCN1C=NC2=C(Cl)C(Cl)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H19Cl2N3O/c16-10-5-6-12-15(14(10)17)19-9-20(12)8-2-3-11-13(21)4-1-7-18-11/h5-6,9,11,13,18,21H,1-4,7-8H2/t11-,13-/m0/s1

> <INCHI_KEY>
VXCNMWNXDDMFSX-YPMHNXCESA-N

> <FORMULA>
C15H19Cl2N3O

> <MOLECULAR_WEIGHT>
328.24

> <EXACT_MASS>
327.0905176

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.000252472568252

> <JCHEM_AVERAGE_POLARIZABILITY>
34.19559488372539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-2-[3-(4,5-dichloro-1H-1,3-benzodiazol-1-yl)propyl]piperidin-3-ol

> <JCHEM_LOGP>
2.739418007000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.602255791984856

> <JCHEM_PKA_STRONGEST_BASIC>
9.977236242206287

> <JCHEM_POLAR_SURFACE_AREA>
50.08

> <JCHEM_REFRACTIVITY>
84.8829

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-2-[3-(4,5-dichloro-1,3-benzodiazol-1-yl)propyl]piperidin-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$