Mrv0541 02231217122D          

 29 30  0  0  1  0            999 V2000
   -5.0414    3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5921    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3272    2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9509    3.4709    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2590    3.0216    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4621    2.8080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7477    3.2205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392    3.2205    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2536    2.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681    4.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6826    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970    3.2205    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5392    4.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2536    4.4580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8247    4.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6757    2.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.2967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726    2.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2964    2.1815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7457    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3712    0.7545    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5696    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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  6  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
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 25  1  1  0  0  0
 25 26  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  3  19   1  21  -1  28  -1
M  END
> <DATABASE_ID>
DB03820

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)S[C@H]2[C@H](NC(=O)CCCC[C@@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@@H]1C([O-])=O

> <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+/m1/s1

> <INCHI_KEY>
InChIKey=LDJWRKFRKCXUDO-PBFTVQBMSA-M

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22587591102323

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.144394864

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C17H25N4O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5S,6R)-6-[(6R)-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>
-4.243061133794735

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
429.468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.717683261602446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0926094903313923

> <JCHEM_PKA_STRONGEST_BASIC>
8.139458295700534

> <JCHEM_POLAR_SURFACE_AREA>
186.41

> <JCHEM_REFRACTIVITY>
133.42239999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2s,5r,6r)-6-{[(6r)-6-(Glycylamino)-7-Oxido-7-Oxoheptanoyl]Amino}-3,3-Dimethyl-7-Oxo-4-Thia-1-Azabicyclo[3.2.0]Heptane-2-Carboxylate

$$$$