Mrv1909 12201918482D          

 27 26  0  0  0  0            999 V2000
    0.3572   -1.4437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7722   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6581   -1.2870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
 14  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 18  1  0  0  0  0
 20  9  1  6  0  0  0
  9 25  1  0  0  0  0
 15 10  1  6  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03427

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H](CCCC(=O)N([H])[C@@H](CS)C(=O)N([H])[C@H](C=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1

> <INCHI_KEY>
JJJCGQKXGIRXKN-YIZRAAEISA-N

> <FORMULA>
C13H21N3O6S

> <MOLECULAR_WEIGHT>
347.387

> <EXACT_MASS>
347.115106109

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0075459637552742

> <JCHEM_AVERAGE_POLARIZABILITY>
33.47410515356273

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-{[(1R)-1-{[(1R)-1-carboxyprop-2-en-1-yl]carbamoyl}-2-sulfanylethyl]carbamoyl}pentanoic acid

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-3.4971128445390054

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.7354825431592107

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9366394967949114

> <JCHEM_PKA_STRONGEST_BASIC>
9.152404975177603

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
82.6239

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03427

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
delta-(L-alpha-Aminoadipoyl)-L-cysteinyl-D-vinylglycine

$$$$