Mrv1572011171512242D          

 37 40  0  0  0  0            999 V2000
    2.5600   -1.0846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600   -0.2596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7301   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -0.2596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3462   -1.3370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3413   -0.0025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0070    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -2.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -1.6719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649   -0.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0499   -2.5795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2734    0.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9868   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182   -2.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734   -1.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -1.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2584   -2.6279    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -4.7730   -0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2584   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7730   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1284    1.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331    2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    2.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5503    0.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  5 12  1  6  0  0  0
 13 10  1  0  0  0  0
 14  3  2  0  0  0  0
 15 20  1  0  0  0  0
 16  8  2  0  0  0  0
 17 10  2  0  0  0  0
 18 13  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  2  0  0  0  0
 21 11  1  0  0  0  0
 22 15  2  0  0  0  0
 23 12  2  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
 26  7  1  0  0  0  0
 27  7  1  0  0  0  0
 29 15  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  1  0  0  0  0
 32 21  2  0  0  0  0
 33 21  1  0  0  0  0
 34 33  2  0  0  0  0
 35 32  1  0  0  0  0
 36 34  1  0  0  0  0
  2 37  1  6  0  0  0
  4  2  1  0  0  0  0
  6  7  1  0  0  0  0
 36 35  2  0  0  0  0
 24 22  1  0  0  0  0
 31 30  1  0  0  0  0
M  CHG  2  19  -1  28   1
M  END
> <DATABASE_ID>
DBSALT001303

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C(=O)OC1=CC2=C(CCC2)C=C1)C1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O6S.Na/c1-26(2)20(24(31)32)28-22(30)19(23(28)35-26)27-21(29)18(15-7-4-3-5-8-15)25(33)34-17-12-11-14-9-6-10-16(14)13-17;/h3-5,7-8,11-13,18-20,23H,6,9-10H2,1-2H3,(H,27,29)(H,31,32);/q;+1/p-1/t18?,19-,20+,23-;/m1./s1

> <INCHI_KEY>
QFWPXOXWAUAYAB-XZVIDJSISA-M

> <FORMULA>
C26H25N2NaO6S

> <MOLECULAR_WEIGHT>
516.54

> <EXACT_MASS>
516.13310199

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
50.190526778544125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.626894876

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.878601465529941

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2879058497253695

> <JCHEM_PKA_STRONGEST_BASIC>
-6.290352934696614

> <JCHEM_POLAR_SURFACE_AREA>
115.84

> <JCHEM_REFRACTIVITY>
139.0845

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium carindacillin(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001303

> <NAME>
Carbenicillin indanyl sodium

> <DRUG_DRUGBANK_ID>
DB09319

> <DRUG_NAME>
Carindacillin

> <CAS_NUMBER>
26605-69-6

> <UNII>
4OUL81K2RT

$$$$