Mrv0541 02231216542D          

 27 27  0  0  1  0            999 V2000
   -0.2098   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -2.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6387   -3.1317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6387   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3532   -1.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -3.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0677   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7821   -1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966   -1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -2.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -0.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098   -3.9567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047   -2.7192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2192   -3.1317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9008   -2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -2.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906   -3.6782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8132   -3.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5781   -4.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623   -4.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -4.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03396

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@@H](C(=O)N[C@@H]1CC[C@@H](O)CNC1=O)[C@@H](O)[C@H](O)[C@H](O)\C=C\C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11-,12-,13-,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=FVBBTOIQETYGOA-JTPZDHBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.633991602379055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
388.220951388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H32N2O7

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.6281270709999998

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MASS>
388.4559

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.860002440490522

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151632236744819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8533535134317614

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
97.96199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6E)-3,4,5-trihydroxy-N-[(3R,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-(2r,3r,4s,5r)-3,4,5-Trihydroxy-2-Methoxy-8,8-Dimethyl-Non-6-Enoic Acid ((3s,6r)-6-Hydroxy-2-Oxo-Azepan-3-Yl)-Amide

$$$$