IMS
  Mrv0541 02241213462D          

 31 33  0  0  0  0            999 V2000
   -0.0093    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1808    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4323    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -0.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1266   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5391   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -2.0173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7766   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -2.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641   -0.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4834   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    0.3048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9654    1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754    1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3616    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    3.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    3.9223    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7827    2.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6965    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  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
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  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
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07984

> <DATABASE_NAME>
drugbank

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

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.52711541360203

> <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-[(2S)-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>
116.7646

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

> <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

$$$$