Mrv1572004221605002D          

 48 51  0  0  1  0            999 V2000
   -0.1868   -6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0215    4.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965   -5.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0982    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649   -1.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5528   -3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8846   -0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.9876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8655    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -4.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8274   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4049    3.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483    3.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -1.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    3.1154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    3.7285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    4.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    4.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830   -4.7585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2441   -3.1648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    1.8010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -0.1335    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2925   -0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -5.1284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243   -3.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6905    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    3.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545   -2.1544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049    0.5635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8339    3.0385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    0.0800    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.3013   -0.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    1.2917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769    0.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  5  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  1  0  0  0  0
 16 26  1  6  0  0  0
 26 18  2  0  0  0  0
 15 27  1  1  0  0  0
 27 24  2  0  0  0  0
 28 25  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31  2  1  0  0  0  0
 31 25  1  0  0  0  0
 31 30  1  0  0  0  0
 32  3  1  0  0  0  0
 32  8  1  0  0  0  0
 32 20  1  0  0  0  0
 33  9  1  0  0  0  0
 33 21  1  0  0  0  0
 33 24  1  0  0  0  0
 34 17  1  0  0  0  0
 34 19  1  0  0  0  0
 34 22  1  0  0  0  0
 35 14  1  0  0  0  0
 18 36  1  4  0  0  0
 37 19  2  0  0  0  0
 38 20  2  0  0  0  0
 39 21  2  0  0  0  0
 40 23  2  0  0  0  0
 41 23  1  0  0  0  0
 24 42  1  4  0  0  0
 43 10  1  0  0  0  0
 43 22  1  0  0  0  0
 44 11  1  0  0  0  0
 44 25  1  0  0  0  0
 15 46  1  1  0  0  0
 16 47  1  1  0  0  0
 22 48  1  1  0  0  0
M  CHG  2  35  -1  45   1
M  END
> <DATABASE_ID>
DBSALT001470

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@](N=C(O)N1CCN(CC)C(=O)C1=O)(C(O)=N[C@]1([H])C(=O)N2C(C(O)=O)=C(CSC3=NN=NN3C)CS[C@]12[H])C1=CC=C([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N9O8S2.Na/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);/q;+1/p-1/t15-,16-,22-;/m1./s1

> <INCHI_KEY>
NCFTXMQPRQZFMZ-WERGMSTESA-M

> <FORMULA>
C25H26N9NaO8S2

> <MOLECULAR_WEIGHT>
667.65

> <EXACT_MASS>
667.12434546

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
61.961009818620596

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzen-1-olate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7387188659999996

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.989970216539877

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.374670183223599

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6284502588868305

> <JCHEM_POLAR_SURFACE_AREA>
230.06999999999994

> <JCHEM_REFRACTIVITY>
180.65080000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-[(R)-{[(6R,7R)-2-carboxy-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]-C-hydroxycarbonimidoyl}({[(4-ethyl-2,3-dioxopiperazin-1-yl)(hydroxy)methylidene]amino})methyl]benzenolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001470

> <NAME>
Cefoperazone sodium

> <DRUG_DRUGBANK_ID>
DB01329

> <DRUG_NAME>
Cefoperazone

> <CAS_NUMBER>
62893-20-3

> <UNII>
5FQG9774WD

$$$$