Mrv1909 09032015342D          

 33 34  0  0  0  0            999 V2000
   -4.5810    0.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8664    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810   -0.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646   -1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4399    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2965    0.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    0.4954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1324    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    0.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.0830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2759    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9903    0.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    1.3204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4179    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324    2.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8469    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759   -1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810   -1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1687   -2.1460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621   -1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -2.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2759    1.3204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6925    1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    2.1173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    1.5341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  2  3  1  0  0  0  0
  1  5  1  0  0  0  0
  4  2  2  0  0  0  0
  3  1  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 26 27  1  0  0  0  0
 25 26  1  0  0  0  0
 24 25  1  0  0  0  0
 28 24  1  0  0  0  0
 28 29  2  0  0  0  0
 15 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15796

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15?,16-,17-,20?/m0/s1

> <INCHI_KEY>
BSPZFJDYQHDZNR-ASPXRTSYSA-N

> <FORMULA>
C21H31N3O8S

> <MOLECULAR_WEIGHT>
485.55

> <EXACT_MASS>
485.183186144

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000009611564459

> <JCHEM_AVERAGE_POLARIZABILITY>
48.6212319998514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanamido]-1-hydroxy-3-(2-oxopyrrolidin-3-yl)propane-1-sulfonic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.5460392160656031

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.0596160595329

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8830937242594713

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5016113709203722

> <JCHEM_POLAR_SURFACE_AREA>
171.12999999999997

> <JCHEM_REFRACTIVITY>
117.39799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GC-376 free acid

> <SALTS>
GC-376

$$$$