IM8
  Mrv0541 02241213462D          

 31 33  0  0  0  0            999 V2000
    1.0909   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493   -1.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1353   -1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0293    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8498    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3069   -0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -1.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800   -2.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -2.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7012   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6149   -1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213   -0.1299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470   -1.3072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    0.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6832    2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1200   -3.7474    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6207    2.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    2.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8582    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8582    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    0.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    2.6980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  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
  4  9  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  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
 24 28  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
 27 31  1  6  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07981

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC)(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>
InChIKey=GKJWXEORYGBJFS-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66071201616481

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
428.150285005

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25ClN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{1-[(4-chlorophenyl)carbonyl]-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_MASS>
428.909

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.244482760366402

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.62965451786022

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4059274032054163

> <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-chlorophenyl)carbonyl]-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

$$$$