33675
  -OEChem-10061700193D

 43 45  0     0  0  0  0  0  0999 V2000
   -6.4511   -0.8949    1.8003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8541   -4.1633   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844    2.4539   -1.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868    1.8415    1.6178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7153    1.5172    2.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.8899   -0.7815 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1941    1.2629    0.8712 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9203    0.7811   -0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -0.5369   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.4585   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    1.6265   -0.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3447    1.1772   -0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400   -1.7954   -0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.6234   -0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865    3.1024   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    1.4353   -0.8550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -2.9475   -0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293   -2.8601   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.8605   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8440    1.4638    0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    0.1482    0.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0721    1.0329   -0.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8014   -0.3955    1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1977    0.4894   -0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -0.2248    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -4.1822   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    0.3847   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    2.0725   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -1.8040   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8438   -1.6105   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    3.5147   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6635    3.4029   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673    3.5809   -0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -3.7635   -0.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173    0.0444    1.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1980    1.5806   -1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8185    0.8431    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6825   -0.9396    2.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1739    0.6291   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -3.6457    0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224   -3.8186   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -5.2280   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0282    2.4297    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 43  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 12  1  0  0  0  0
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  9 13  1  0  0  0  0
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 26 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13308

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2N(C(=O)C3=CC=C(Cl)C=C3)C(C)=C(CC(=O)NO)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClN2O4/c1-11-15(10-18(23)21-25)16-9-14(26-2)7-8-17(16)22(11)19(24)12-3-5-13(20)6-4-12/h3-9,25H,10H2,1-2H3,(H,21,23)

> <INCHI_KEY>
AJRNYCDWNITGHF-UHFFFAOYSA-N

> <FORMULA>
C19H17ClN2O4

> <MOLECULAR_WEIGHT>
372.81

> <EXACT_MASS>
372.0876847

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.81300970611825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-hydroxyacetamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
2.719550038666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.162088940259313

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.858439121390331

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2653997892364806

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
98.39739999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-hydroxyacetamide

> <JCHEM_VEBER_RULE>
0

$$$$