Mrv1718010311712502D          

 30 32  0  0  0  0            999 V2000
   -0.5998   -0.1749    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    1.1840    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
   -1.7275    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203   -1.1835    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
   -1.1296   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -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
   -2.3671   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -3.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -1.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1078   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1847   -0.4299    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
    1.5123   -0.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    0.8869    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
    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    2.5066    0.0000 C   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
    3.1921    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1059    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 18  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
 17  6  1  0  0  0  0
 18  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 20  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
 24  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 21 18  2  0  0  0  0
 21 20  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 27  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07984

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@H](CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=C1C=C(OC)C=C2

> <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-/m0/s1

> <INCHI_KEY>
GKJWXEORYGBJFS-KRWDZBQOSA-N

> <FORMULA>
C23H25ClN2O4

> <MOLECULAR_WEIGHT>
428.909

> <EXACT_MASS>
428.150285005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.196647430624616

> <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-[(2S)-1-hydroxybutan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.015007366333332

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097898621732543

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.23154341325528

> <JCHEM_PKA_STRONGEST_BASIC>
3.077800933063234

> <JCHEM_POLAR_SURFACE_AREA>
84.05

> <JCHEM_REFRACTIVITY>
117.28629999999997

> <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-[(2S)-1-hydroxybutan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07984

> <DRUG_GROUPS>
experimental

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

$$$$