2780
  -OEChem-10061700243D

 50 52  0     0  0  0  0  0  0999 V2000
    3.2609   -3.8181    0.4456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.2877    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158    1.8451   -0.3724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.0349   -0.4059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7914    0.8087    0.7806 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308   -2.7714   -0.8046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2792    1.7096    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4621    0.9468    1.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    2.5319   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2388    0.1587    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    1.6912   -1.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.2788   -1.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6933   -0.3371   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256    1.1822    0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1034    0.1499    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6171   -1.6117   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8824    0.3787   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.5339   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7528   -2.1820    0.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0180   -0.1917   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7763   -1.1774    0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9532   -1.4719    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2016   -0.4503   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6811   -2.1613    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939   -1.7979   -0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2231    2.4327   -1.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    2.3968    1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    1.6632    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    0.2621    2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154    2.9850   -0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    3.3585    0.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317   -0.6745    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0840   -0.2621    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    2.3603   -1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    0.9527   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8639   -0.5053   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892    0.9416   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5285   -0.0819    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941   -2.1840   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9438    1.3771   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7032   -3.1801    0.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9526    0.3612   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8536   -1.4823    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8375   -1.9162    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458   -0.1600   -1.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6243   -3.7530   -0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052   -2.4890   -1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474    1.9523   -2.4430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970    3.4910   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1408    2.3547   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 26  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 18 23  2  0  0  0  0
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 21 43  1  0  0  0  0
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 23 25  1  0  0  0  0
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 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13511

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)

> <INCHI_KEY>
BVPWJMCABCPUQY-UHFFFAOYSA-N

> <FORMULA>
C20H24ClN3O2

> <MOLECULAR_WEIGHT>
373.88

> <EXACT_MASS>
373.1557047

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.80587846699913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.416288877

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.77255845219639

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.611599398661124

> <JCHEM_PKA_STRONGEST_BASIC>
8.521837215692495

> <JCHEM_POLAR_SURFACE_AREA>
67.59

> <JCHEM_REFRACTIVITY>
106.0652

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clebopride

> <JCHEM_VEBER_RULE>
0

$$$$