3033769
  -OEChem-01012010083D

 42 43  0     1  0  0  0  0  0999 V2000
    3.8878    3.0000    0.0569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1643   -2.1738    0.7373 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.9914   -1.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    1.9413   -0.4882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804   -2.6563    0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2313   -0.2864    0.2410 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5338   -0.8030    0.6225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7973    0.0333    0.2665 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6976    1.0456    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.6706    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9078    0.9992    0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -1.1818    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6560   -0.9368   -0.9929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1399   -1.2405   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.7369   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -0.3531   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    0.9841   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.3425    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971    1.3458    0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713   -0.9811    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3439    0.3630    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.3007   -1.8577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992    0.5355   -0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379    1.8067    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396    0.5730    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    1.4650    2.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0519    2.7568    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9474    0.8895    0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8848    1.6110   -0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.9071   -0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -1.6918    1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4157   -0.3297   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -1.8899   -1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -0.5769    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4263   -1.7979   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7504   -0.3338   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4011   -1.8572   -1.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3728    0.6450    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3360   -2.7521   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.4308   -2.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8956    2.7706   -2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    3.0225   -1.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12518

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1CCC[C@H]1CNC(=O)C1=C(O)C(Cl)=CC(Cl)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C15H20Cl2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

> <INCHI_KEY>
WAOQONBSWFLFPE-VIFPVBQESA-N

> <FORMULA>
C15H20Cl2N2O3

> <MOLECULAR_WEIGHT>
347.24

> <EXACT_MASS>
346.0850979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.12077087181840518

> <JCHEM_AVERAGE_POLARIZABILITY>
35.020290160512076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-dichloro-N-{[(2S)-1-ethylpyrrolidin-2-yl]methyl}-2-hydroxy-6-methoxybenzamide

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.0045440826416687

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.227506206144954

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.259372130425282

> <JCHEM_PKA_STRONGEST_BASIC>
8.470497538560007

> <JCHEM_POLAR_SURFACE_AREA>
61.800000000000004

> <JCHEM_REFRACTIVITY>
88.06569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mizolastine

> <JCHEM_VEBER_RULE>
0

$$$$