Mrv1718005281813572D          

 36 40  0  0  0  0            999 V2000
    0.1579    0.0224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1579   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591    0.4349    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6671    0.0224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6671   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    0.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    0.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    0.8475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -0.8025    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1735    0.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747    0.0637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273   -0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.7612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8122    1.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8591   -2.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5604   -2.4527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1166   -2.4527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1223   -1.4213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -1.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3421   -0.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820   -2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3893   -2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223   -1.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    1.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749    2.5095    0.0000 C   0  0  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  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 13 22  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 20 26  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 17 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2  17   1  24  -1
M  END
> <DATABASE_ID>
DB13667

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=NSC(N)=N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N9O5S2/c1-33-24-11(14-23-19(20)35-25-14)15(29)22-12-16(30)28-13(18(31)32)9(8-34-17(12)28)7-26-5-6-27-10(26)3-2-4-21-27/h2-6,12,17H,7-8H2,1H3,(H3-,20,22,23,25,29,31,32)/b24-11-/t12-,17-/m1/s1

> <INCHI_KEY>
QDUIJCOKQCCXQY-WHJQOFBOSA-N

> <FORMULA>
C19H17N9O5S2

> <MOLECULAR_WEIGHT>
515.52

> <EXACT_MASS>
515.079407031

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
47.590270877929534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}imidazo[1,2-b]pyridazin-1-ium

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
-4.339009253805077

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.53274231407717

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7427680778358168

> <JCHEM_PKA_STRONGEST_BASIC>
0.07381397343534779

> <JCHEM_POLAR_SURFACE_AREA>
184.10999999999999

> <JCHEM_REFRACTIVITY>
147.3731

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(methoxyimino)acetamido]-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}imidazo[1,2-b]pyridazin-1-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13667

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefozopran

> <SYNONYMS>
céfozopran; cefozoprán; Cefozopran; cefozopranum

> <SALTS>
Cefozopran hydrochloride

$$$$