Mrv1909 02062022422D          

 41 43  0  0  0  0            999 V2000
    4.1727    0.3147    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.3708   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -1.5712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2275    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -1.1587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9419   -1.9837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.5712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4868   -1.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4868   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2275   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564   -2.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6564   -3.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853   -2.3962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7998   -2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708   -2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3708   -3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7564   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5814   -0.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9939   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814   -2.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714   -0.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9419   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2714    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9859    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003    0.7461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5569    1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2714    3.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    3.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 13  8  1  0  0  0  0
 10 30  1  0  0  0  0
 10  6  1  0  0  0  0
 12 10  1  0  0  0  0
 12  5  1  0  0  0  0
  6 18  1  0  0  0  0
  6  9  1  1  0  0  0
  6  2  1  0  0  0  0
 24 29  1  0  0  0  0
 30  7  1  0  0  0  0
 24  8  1  0  0  0  0
  4  5  1  0  0  0  0
 18 22  1  0  0  0  0
 18  4  1  0  0  0  0
  3  2  1  0  0  0  0
 20 22  1  0  0  0  0
 20  3  1  0  0  0  0
 10 11  1  1  0  0  0
 12 15  1  6  0  0  0
 13 17  1  1  0  0  0
 14 16  1  6  0  0  0
 18 19  1  6  0  0  0
 20 21  1  6  0  0  0
 22 23  1  6  0  0  0
 24 25  1  1  0  0  0
 25 27  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 29 31  2  0  0  0  0
 31 35  1  0  0  0  0
 31 33  1  0  0  0  0
 33 32  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 39  2  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 30 41  1  6  0  0  0
M  CHG  2   1   1  34  -1
M  END
> <DATABASE_ID>
DBSALT000340

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@]4([H])CC[C@]3(C)[C@@]1(C)C[C@H](OC(C)=O)\C2=C(\CCC=C(C)C)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/q;+1/p-1/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1

> <INCHI_KEY>
HJHVQCXHVMGZNC-JCJNLNMISA-M

> <FORMULA>
C31H47NaO6

> <MOLECULAR_WEIGHT>
538.701

> <EXACT_MASS>
538.32703351

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971558830783126

> <JCHEM_AVERAGE_POLARIZABILITY>
59.32448642026915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methylhept-5-enoate

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.455184945090332

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20032296332015048

> <JCHEM_POLAR_SURFACE_AREA>
106.89

> <JCHEM_REFRACTIVITY>
154.96040000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000340

> <NAME>
Fucidate sodium

> <DRUG_DRUGBANK_ID>
DB02703

> <DRUG_NAME>
Fusidic acid

> <CAS_NUMBER>
751-94-0

> <UNII>
J7P3696BCQ

$$$$