Mrv1652306231722492D          

 28 31  0  0  1  0            999 V2000
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   -4.3551   -1.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1415   -0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   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   -0.1510    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   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5076    2.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    2.4910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    1.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    1.1635    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13821

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=C(CSC2=NN=CS2)CS[C@@H]2[C@H](NC(=O)CN3C=NN=N3)C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1

> <INCHI_KEY>
DZMVCVMFETWNIU-LDYMZIIASA-N

> <FORMULA>
C13H12N8O4S3

> <MOLECULAR_WEIGHT>
440.47

> <EXACT_MASS>
440.01436442

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
40.10158941816125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-8-oxo-7-[2-(1H-1,2,3,4-tetrazol-1-yl)acetamido]-3-[(1,3,4-thiadiazol-2-ylsulfanyl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-1.6424748216666658

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.809828322529794

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8817599534562848

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3582832573125302

> <JCHEM_POLAR_SURFACE_AREA>
156.08999999999997

> <JCHEM_REFRACTIVITY>
115.41549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ceftezole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ceftezole

> <SYNONYMS>
ceftezol; Ceftezole

$$$$