216236
  -OEChem-09071811573D

 41 42  0     1  0  0  0  0  0999 V2000
    5.1126   -1.8172    0.1307 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7535   -1.2478    1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.9905   -1.6098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    1.6929   -0.1022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205    1.3450   -0.4339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -0.4552   -0.2944 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    1.1420    0.8388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460   -0.9235   -0.6049 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3068   -0.7227    0.5747 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8979   -0.2198   -1.8488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    0.7529    0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914    1.2331   -1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.0393   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682   -1.1451    2.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.4594   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.8756   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.2916   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7156    1.4013    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.7659    0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    0.5807    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5955    3.0546    0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2662   -1.9986   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2274   -1.2792    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.7626   -2.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1674   -0.2448   -2.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4129    0.8731    1.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    1.3245    1.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965    1.8371   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7698    1.6541   -2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    2.3289   -0.2651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    0.3276    0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -1.4224    2.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -0.1440    3.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403   -1.8426    3.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4413   -2.3426   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    2.4392    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8953    0.5608    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1231    2.1204    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    3.5671   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8907    3.1456    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    3.5552    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06422

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@H]1CNCC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C14H20ClN3O3/c1-20-12-6-10(16)9(15)5-8(12)14(19)18-11-3-4-17-7-13(11)21-2/h5-6,11,13,17H,3-4,7,16H2,1-2H3,(H,18,19)/t11-,13+/m1/s1

> <INCHI_KEY>
OMLDMGPCWMBPAN-YPMHNXCESA-N

> <FORMULA>
C14H20ClN3O3

> <MOLECULAR_WEIGHT>
313.78

> <EXACT_MASS>
313.119319228

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.323936311537196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.26159964500000077

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.76889293366584

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575684135989967

> <JCHEM_PKA_STRONGEST_BASIC>
9.319833105914622

> <JCHEM_POLAR_SURFACE_AREA>
85.61

> <JCHEM_REFRACTIVITY>
82.0062

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-5-chloro-2-methoxy-N-[(3S,4R)-3-methoxypiperidin-4-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$