Mrv1718007061811512D          

 49 52  0  0  0  0            999 V2000
   -1.6753    1.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462    0.4082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5189    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.3937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9335    1.5331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8365    0.2046    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4001    0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861   -0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1442    1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    2.5513    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.3116    2.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.7864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4291   -0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    1.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3319    0.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2388   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706    1.8968    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -5.5054    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3152    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6109   -0.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8533   -0.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.4158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8462   -0.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0026   -0.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -1.4312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5880   -0.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6849   -1.6203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4353   -1.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    0.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3771   -0.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6012    0.7263    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2098    1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735   -1.0384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0922   -2.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826   -2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7153   -2.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318   -1.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8752   -2.2408    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
  4  8  1  6  0  0  0
  5  9  1  1  0  0  0
 10  8  1  0  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  7  1  0  0  0  0
 18 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 18  2  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
  2 25  1  1  0  0  0
  6  7  1  0  0  0  0
  2  4  1  0  0  0  0
 23 24  2  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 28  1  0  0  0  0
 30 26  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  1  0  0  0
 35 33  1  0  0  0  0
 36 28  2  0  0  0  0
 37 34  1  0  0  0  0
 38 34  2  0  0  0  0
 39 35  2  0  0  0  0
 40 35  1  0  0  0  0
 41 32  1  0  0  0  0
 42 32  1  0  0  0  0
 43 40  1  0  0  0  0
 44 43  1  0  0  0  0
 45 43  2  0  0  0  0
 46 44  2  0  0  0  0
 47 45  1  0  0  0  0
 48 46  1  0  0  0  0
 27 49  1  1  0  0  0
 31 32  1  0  0  0  0
 27 29  1  0  0  0  0
 47 48  2  0  0  0  0
M  CHG  3  12  -1  19   2  37  -1
M  END
> <DATABASE_ID>
DBSALT002767

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C16H18N2O4S.Ca/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);/q;;+2/p-2/t2*11-,12+,14-;/m11./s1

> <INCHI_KEY>
PEWXRXAGXPYMIB-ANPZCEIESA-L

> <FORMULA>
C32H34CaN4O8S2

> <MOLECULAR_WEIGHT>
706.84

> <EXACT_MASS>
706.1443973

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
33.03611405617418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529281016771107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7642193970852755

> <JCHEM_POLAR_SURFACE_AREA>
89.53999999999999

> <JCHEM_REFRACTIVITY>
95.36490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis(benzylpenicillin(1-))

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002767

> <NAME>
Benzylpenicillin calcium

> <DRUG_DRUGBANK_ID>
DB01053

> <DRUG_NAME>
Benzylpenicillin

> <CAS_NUMBER>
973-53-5

> <UNII>
Z1GL5S1Z1Z

$$$$