Mrv1909 02102017562D          

 27 27  0  0  0  0            999 V2000
   -2.5007   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -2.4751    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7862    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6442    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9297    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  1  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07754

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC[C@H](NC(=O)N[C@@H](CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1

> <INCHI_KEY>
IDTMSHGCAZPVLC-RYUDHWBXSA-N

> <FORMULA>
C16H19FN2O7S

> <MOLECULAR_WEIGHT>
402.395

> <EXACT_MASS>
402.089699867

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.99837214388318

> <JCHEM_AVERAGE_POLARIZABILITY>
38.055714212635095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.0228209346666668

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6934138184985503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1051273775252723

> <JCHEM_PKA_STRONGEST_BASIC>
-2.500644319223574

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
92.13889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DCFBC

$$$$