S80
  Mrv0541 02231215572D          

 32 32  0  0  0  0            999 V2000
    1.6751   -0.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -0.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -1.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133   -2.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8524   -1.0279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4399   -0.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6226    0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0351   -0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601   -0.3134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226   -1.0279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351   -1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8601    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2726    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0976    1.8300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    1.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    1.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3851    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -1.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246   -1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9965   -0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -0.5116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5212   -0.1740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 30  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  2  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  6  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 32  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02090

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCCO)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@@]1([H])CCCCN(CCOC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H37N3O6/c1-14(2)13-16(15(7-6-11-24)19(26)22-28)18(25)21-17-8-4-5-9-23(20(17)27)10-12-29-3/h14-17,24,28H,4-13H2,1-3H3,(H,21,25)(H,22,26)/t15-,16+,17-/m0/s1

> <INCHI_KEY>
JLEGVELHGVWFGG-BBWFWOEESA-N

> <FORMULA>
C20H37N3O6

> <MOLECULAR_WEIGHT>
415.5243

> <EXACT_MASS>
415.268235931

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01347299303548097

> <JCHEM_AVERAGE_POLARIZABILITY>
44.53057508050691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-N-hydroxy-2-(3-hydroxypropyl)-N'-[(3S)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-3-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.05645357699999912

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.874352500123862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864687150952049

> <JCHEM_PKA_STRONGEST_BASIC>
-0.38970036650734274

> <JCHEM_POLAR_SURFACE_AREA>
128.2

> <JCHEM_REFRACTIVITY>
108.50399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02090

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
A Disubstituted Succinyl Caprolactam Hydroxymate Mmp3inhibitor

$$$$