Mrv1652309121723122D          

 46 46  0  0  0  0            999 V2000
    7.7994   -6.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7994   -5.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   -6.4629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0849   -7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -6.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145   -6.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5454   -6.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6559   -9.7629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704  -10.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3704  -11.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -9.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848   -8.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993  -10.1754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7993   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -7.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426   -7.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426   -8.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -8.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6572   -7.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828   -9.9171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8028  -11.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5885  -11.2520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0706  -10.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -9.3504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468  -12.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6544  -12.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2974  -12.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850  -10.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850  -10.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2179   -7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2179   -6.3859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5034   -7.6234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5034   -8.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -7.2109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4330   -7.2405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639   -7.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -8.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7889   -9.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744  -10.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0744  -10.9234    0.0000 N   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
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  2  0  0  0  0
 26 16  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 29  1  0  0  0  0
 16 30  1  6  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  1  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  STY  2   1 COP   2 COP
M  SST  1   1 RAN
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   8   9  10  11  12  13  14  15  16  17
M  SAL   1 15  18  19  20  21  22  23  24  25  26  27  28  29  30  31  32
M  SAL   1  3  33  34  35
M  SDI   1  4    6.0307   -6.4629    6.0307   -5.6379
M  SDI   1  4    8.3098   -5.6502    8.2897   -6.4750
M  SBL   1  2   5   6
M  SMT   1 ran
M  SST  1   2 RAN
M  SCN  1   2 HT 
M  SAL   2  9  36  37  38  39  40  43  44  45  46
M  SDI   2  4   12.4492   -7.6234   12.4492   -6.7984
M  SDI   2  4   14.7283   -6.8108   14.7082   -7.6355
M  SBL   2  2  41  42
M  SMT   2 ran
M  END
> <DATABASE_ID>
DB00895

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N[C@H](CCCCN)C(O)=O.[H]N[C@H](CCCCNC(=O)C(NC(=O)CC1=CC=CC=C1)[C@]1([H])N[C@@H](C(O)=O)C(C)(C)S1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O6S.C6H14N2O2/c1-22(2)17(21(31)32)26-19(33-22)16(25-15(27)12-13-8-4-3-5-9-13)18(28)24-11-7-6-10-14(23)20(29)30;7-4-2-1-3-5(8)6(9)10/h3-5,8-9,14,16-17,19,26H,6-7,10-12,23H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)(H,31,32);5H,1-4,7-8H2,(H,9,10)/t14-,16?,17+,19-;5-/m11/s1

> <INCHI_KEY>
IMPVZRLKKKXMKQ-SGDOCVTFSA-N

> <FORMULA>
C28H46N6O8S

> <MOLECULAR_WEIGHT>
626.765

> <EXACT_MASS>
626.309783168

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
50.307112289634134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-3.7821549066922593

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.009231765833023

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.036938081623117

> <JCHEM_PKA_STRONGEST_BASIC>
9.52567018428912

> <JCHEM_POLAR_SURFACE_AREA>
170.85

> <JCHEM_REFRACTIVITY>
122.21520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.58e-02 g/l

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00895

> <SECONDARY_ACCESSION_NUMBERS>
APRD00822

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Benzylpenicilloyl polylysine

> <SYNONYMS>
Benzyl penicilloyl-polylysine; Benzylpenicilloyl G polylysine; Benzylpenicilloyl polylysine; Benzylpenicilloyl-polylysine

> <PRODUCTS>
Pre-pen

$$$$