Mrv1718010311712502D          

 30 32  0  0  0  0            999 V2000
    0.5998    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -1.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263   -0.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408    1.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1848    0.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3522   -0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6848   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5247   -2.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1922   -2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    1.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7171    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.8868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334    0.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    1.1836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921    3.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109   -3.3270    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    2.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3672    3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9546    1.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 10  1  2  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  9  4  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
 10  6  1  0  0  0  0
 18  6  1  0  0  0  0
 17  7  1  0  0  0  0
  7 20  1  0  0  0  0
 11  8  1  0  0  0  0
  8 20  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  2  0  0  0  0
 19 26  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07981

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H](CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=CC=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m1/s1

> <INCHI_KEY>
GKJWXEORYGBJFS-QGZVFWFLSA-N

> <FORMULA>
C23H25ClN2O4

> <MOLECULAR_WEIGHT>
428.909

> <EXACT_MASS>
428.150285005

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66071201498785

> <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-[(2R)-1-hydroxybutan-2-yl]acetamide

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.1954032393333325

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.417717349692527

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.847514118582147

> <JCHEM_PKA_STRONGEST_BASIC>
-1.771283532210794

> <JCHEM_POLAR_SURFACE_AREA>
80.56

> <JCHEM_REFRACTIVITY>
116.76459999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07981

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide

$$$$