Mrv1652306231722482D          

 33 36  0  0  1  0            999 V2000
    6.2620    0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4415    0.2859    0.0000 C   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
    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 S   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
   -0.8449    2.3843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    3.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1655    3.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    3.5511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220    2.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4023    2.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950    4.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9752    4.5043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355    1.7438    0.0000 Cl  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
    0.5635   -0.6740    0.0000 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  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
 25 26  2  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13778

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN=C(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)CN2C=C(Cl)C(=O)C(Cl)=C2)C3=O)C(O)=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1

> <INCHI_KEY>
VTLCNEGVSVJLDN-MLGOLLRUSA-N

> <FORMULA>
C18H15Cl2N5O5S3

> <MOLECULAR_WEIGHT>
548.43

> <EXACT_MASS>
546.9612375

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54874438215715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[2-(3,5-dichloro-4-oxo-1,4-dihydropyridin-1-yl)acetamido]-3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.1062490916666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.997822443785834

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.190912677615719

> <JCHEM_PKA_STRONGEST_BASIC>
0.23848973149388475

> <JCHEM_POLAR_SURFACE_AREA>
132.79999999999998

> <JCHEM_REFRACTIVITY>
128.81529999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazedone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefazedone

> <SYNONYMS>
cefazedona; Cefazedone

$$$$