Mrv1652305191700042D          

 25 26  0  0  0  0            999 V2000
   -2.6030   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.4154    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3933    0.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924    0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1729    1.1004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    1.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4600    1.3959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3626   -1.1159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5374   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1056   -1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2227   -0.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7195   -1.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520   -2.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767   -2.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -1.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364   -1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117   -1.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676    1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439    1.4969    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1583    2.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839    0.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439    0.0827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
 10 12  1  0  0  0  0
  3  1  1  0  0  0  0
 12 13  2  0  0  0  0
  4  5  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  2  0  0  0  0
  6  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  3  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3  4  1  0  0  0  0
  1 18  2  0  0  0  0
  2  8  1  6  0  0  0
  7 19  1  1  0  0  0
  1  2  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  6 21  1  0  0  0  0
  9 10  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
  4 24  1  1  0  0  0
  9 11  2  0  0  0  0
M  CHG  2  22  -1  25   1
M  END
> <DATABASE_ID>
DBSALT000726

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S.Na/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;+1/p-1/t11-,12+,14-;/m1./s1

> <INCHI_KEY>
FCPVYOBCFFNJFS-LQDWTQKMSA-M

> <FORMULA>
C16H17N2NaO4S

> <MOLECULAR_WEIGHT>
356.37

> <EXACT_MASS>
356.08067249

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
33.440428688383406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529281016771107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.764219397085278

> <JCHEM_POLAR_SURFACE_AREA>
89.53999999999999

> <JCHEM_REFRACTIVITY>
95.36490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium benzylpenicillin(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000726

> <NAME>
Benzylpenicillin sodium

> <DRUG_DRUGBANK_ID>
DB01053

> <DRUG_NAME>
Benzylpenicillin

> <CAS_NUMBER>
69-57-8

> <UNII>
YS5LY7JF4N

$$$$