1329
  Mrv0541 02231215232D          

 45 49  0  0  1  0            999 V2000
    5.8137    1.1503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6702    2.3878    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    2.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546    1.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    4.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    4.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4859   -0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0940   -1.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -2.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    1.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    2.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9421    0.9747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1064   -0.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735   -1.5753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0431   -3.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    2.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8695    3.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    3.7923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5281    1.5628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600    1.5593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3600    2.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992    1.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7395    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3847    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3216    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    3.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1189    0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6886   -0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0556   -2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404   -2.9564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7012    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6761   -1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609   -2.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280   -3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1315    1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4984    0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7136    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4101   -4.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6976    0.9249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 27  1  0  0  0  0
  2 38  1  0  0  0  0
  3 22  2  0  0  0  0
  4 26  2  0  0  0  0
  5 29  1  0  0  0  0
  6 29  2  0  0  0  0
  7 31  2  0  0  0  0
  8 36  2  0  0  0  0
  9 37  2  0  0  0  0
 10 42  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 21 12  1  1  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 13 31  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 36  1  0  0  0  0
 15 33  1  0  0  0  0
 15 37  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 16 44  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 34  2  0  0  0  0
 30 35  1  0  0  0  0
 32 33  1  0  0  0  0
 34 40  1  0  0  0  0
 35 41  2  0  0  0  0
 36 37  1  0  0  0  0
 39 43  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01329

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@H]2NC(=O)C(NC(=O)N1CCN(CC)C(=O)C1=O)C1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N9O8S2/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)/t15?,16-,22-/m1/s1

> <INCHI_KEY>
InChIKey=GCFBRXLSHGKWDP-WTKTZPJXSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
62.61885141370172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
645.142400265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N9O8S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-(2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido)-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-carboxylic acid

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
-0.900489388

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
645.667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.469131088903573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3837203208759825

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7273077668220385

> <JCHEM_POLAR_SURFACE_AREA>
220.26

> <JCHEM_REFRACTIVITY>
169.05709999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-{2-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonylamino]-2-(4-hydroxyphenyl)acetamido}-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-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01329

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefoperazone

> <SYNONYMS>
Cefoperazono; Cefoperazonum

> <BRANDS>
Cefobid; Cefobine; Cefobis; Cefoperazin

$$$$