57267
  -OEChem-09111916573D

 48 49  0     1  0  0  0  0  0999 V2000
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    2.1853   -2.4290    0.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4611   -0.4265    0.2295 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7245   -0.7167    0.6578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.0315    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0001    1.0361    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    1.5924    1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2039    0.8294    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0973   -1.1864    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8500   -1.1542   -0.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3223   -1.5274   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1244   -0.6447   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009   -0.1703   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715   -1.0960    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    1.1828   -0.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643   -0.6520    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   -1.6184    0.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0664    1.6270    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0616    0.7096    0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009   -2.1256   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379    2.3776   -1.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7721    0.4422   -0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.6216    2.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    1.8251    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4413    2.6715    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8302    1.4117    2.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2123    1.3988   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    0.6812    0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362   -1.9436   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -1.6765    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6408   -0.5783   -1.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -2.0852   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -0.4389    1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5538   -2.1994   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9747   -0.6545   -1.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5803   -2.0512   -0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4581   -2.4571    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600   -1.1241    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    1.0546    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370   -2.6546   -1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924   -2.8168   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665   -1.2995   -0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -2.9610    0.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.0513   -2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267    2.8820   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406    1.4743   -2.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
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  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
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 23 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15492

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25ClN2O3/c1-4-11-9-13(18)16(23-3)14(15(11)21)17(22)19-10-12-7-6-8-20(12)5-2/h9,12,21H,4-8,10H2,1-3H3,(H,19,22)/t12-/m0/s1

> <INCHI_KEY>
AADCDMQTJNYOSS-LBPRGKRZSA-N

> <FORMULA>
C17H25ClN2O3

> <MOLECULAR_WEIGHT>
340.845

> <EXACT_MASS>
340.155370383

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.6132655587133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.8471299644339356

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.67025365394629

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8603234342506525

> <JCHEM_PKA_STRONGEST_BASIC>
8.676291702743043

> <JCHEM_POLAR_SURFACE_AREA>
61.80000000000001

> <JCHEM_REFRACTIVITY>
92.9031

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
eticlopride

> <JCHEM_VEBER_RULE>
0

$$$$