Mrv1652312081619462D          

 38 39  0  0  1  0            999 V2000
    3.6090   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.2570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895    0.8990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.2859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290   -0.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    0.9760    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.9760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.8010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2615    1.8010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2615    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    2.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    2.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436    2.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4377    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    4.0708    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027    5.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937    5.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8863    6.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    5.2428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    6.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    5.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    6.9465    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0067    4.3431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0637    1.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    2.2135    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635   -0.6740    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6894    7.7487    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.1510   -1.0865    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  0  0  0  0
 19 29  1  0  0  0  0
 13 30  1  6  0  0  0
 30 31  1  0  0  0  0
 12 32  1  0  0  0  0
 32 33  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  CHG  4  28  -1  36  -1  37   1  38   1
M  END
> <DATABASE_ID>
DBSALT001161

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].CO[C@]1(NC(=O)C2SC(S2)=C(C(N)=O)C([O-])=O)[C@H]2SCC(CSC3=NN=NN3C)=C(N2C1=O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N7O8S4.2Na/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28;;/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30);;/q;2*+1/p-2/b12-6-;;/t13?,15-,17+;;/m1../s1

> <INCHI_KEY>
ZQQALMSFFARWPK-GLHLDKNHSA-L

> <FORMULA>
C17H15N7Na2O8S4

> <MOLECULAR_WEIGHT>
619.57

> <EXACT_MASS>
618.96603373

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
51.87639758084914

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium (6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.37600145566666593

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.062936766847326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2313899040670724

> <JCHEM_PKA_STRONGEST_BASIC>
-1.38410794376732

> <JCHEM_POLAR_SURFACE_AREA>
225.58999999999997

> <JCHEM_REFRACTIVITY>
175.22649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium (6R,7S)-7-{4-[carbamoyl(carboxy)methylidene]-1,3-dithietane-2-amido}-7-methoxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001161

> <NAME>
Cefotetan disodium

> <DRUG_DRUGBANK_ID>
DB01330

> <DRUG_NAME>
Cefotetan

> <CAS_NUMBER>
74356-00-6

> <UNII>
0GXP746VXB

$$$$