Mrv1909 11261904552D          

 35 36  0  0  0  0            999 V2000
    4.1529   -0.0497    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544   -1.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558   -2.7822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2149   -2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5509    2.7822    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1714    2.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483    2.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -1.1296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9544    0.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9812    1.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429    2.1466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3684   -0.3046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6379   -0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -1.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5365   -0.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5365   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -1.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5749    0.6559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840    1.4013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9688    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5635    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607    1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.7770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    0.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    2.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3054    1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    2.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 16 10  1  1  0  0  0
 10 21  1  0  0  0  0
 10 31  1  0  0  0  0
 26 11  1  6  0  0  0
 11 28  1  0  0  0  0
 11 32  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  6  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  6  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 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
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  3   3  -1   6  -1  12   1
M  END
> <DATABASE_ID>
DB03820

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@@H](CCCCC(=O)N([H])[C@@H]1C(=O)N2[C@@H](C([O-])=O)C(C)(C)S[C@]12[H])C([O-])=O)C(=O)C[N+]([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1

> <INCHI_KEY>
LDJWRKFRKCXUDO-RBQWDTSBSA-M

> <FORMULA>
C17H25N4O7S

> <MOLECULAR_WEIGHT>
429.468

> <EXACT_MASS>
429.144394864

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
41.79734894054017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(6S)-6-(2-azaniumylacetamido)-6-carboxylatohexanamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
-1.43

> <JCHEM_LOGP>
-4.2430119311989545

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.717676100247468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.092580182679607

> <JCHEM_PKA_STRONGEST_BASIC>
8.139458295429113

> <JCHEM_POLAR_SURFACE_AREA>
186.41000000000003

> <JCHEM_REFRACTIVITY>
133.4224

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1-methyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03820

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,5R,6R)-6-({(6S)-6-[(Ammonioacetyl)amino]-6-carboxylatohexanoyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

$$$$