GM6
  Mrv0541 02231216042D          

 30 31  0  0  0  0            999 V2000
   -4.4395    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293    1.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0893    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3593    0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2791    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    0.5419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9289    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589    1.4774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.0742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    0.2301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6914    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015    1.1656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1513    1.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    2.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9614   -0.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7716   -0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9403    0.4074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0962   -0.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7866   -1.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643   -2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3579   -1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   -0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0091   -0.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6589   -0.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479    1.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0391    0.6715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  1  0  0  0
  6 29  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02255

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CNC2=CC=CC=C12)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N4O4/c1-12(2)8-13(10-18(25)24-28)19(26)23-17(20(27)21-3)9-14-11-22-16-7-5-4-6-15(14)16/h4-7,11-13,17,22,28H,8-10H2,1-3H3,(H,21,27)(H,23,26)(H,24,25)/t13-,17+/m1/s1

> <INCHI_KEY>
InChIKey=NITYDPDXAAFEIT-DYVFJYSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.04386371485629

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
388.211055404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.1458382116666672

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
388.4607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.8678822336406

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899378355178424

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7095274488161155

> <JCHEM_POLAR_SURFACE_AREA>
123.32

> <JCHEM_REFRACTIVITY>
105.17070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-2-(1H-indol-3-yl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GM6001

$$$$