Mrv1718005281813592D          

 38 41  0  0  0  0            999 V2000
   -1.2986    3.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9026    0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7095    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8671   -1.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3990   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997   -0.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -0.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0299   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    0.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5694   -1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -0.6479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0299   -2.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525    1.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4227    1.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2616    0.3036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -0.0645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9606    1.6213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090    2.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151    0.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134   -1.4729    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0066   -0.4809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -1.4729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1423    0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -2.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6845   -3.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7444   -3.1229    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5121    2.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0299   -0.2354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4227   -0.2518    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -0.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579    0.1489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 13  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 20 19  2  0  0  0  0
 21  4  2  0  0  0  0
 12 22  1  1  0  0  0
 22 15  2  0  0  0  0
 23 14  2  0  0  0  0
 23 19  1  0  0  0  0
 24 11  2  0  0  0  0
 25 14  1  0  0  0  0
 26  5  1  0  0  0  0
 26  7  1  0  0  0  0
 26 10  2  0  0  0  0
 27  6  1  0  0  0  0
 27 10  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 28 16  1  0  0  0  0
 17 28  1  0  0  0  0
 15 29  1  4  0  0  0
 30 16  2  0  0  0  0
 31 18  2  0  0  0  0
 32 18  1  0  0  0  0
 33  1  1  0  0  0  0
 33 24  1  0  0  0  0
 34  8  1  0  0  0  0
 17 34  1  0  0  0  0
 35 19  1  0  0  0  0
 35 25  1  0  0  0  0
 12 37  1  6  0  0  0
 17 38  1  6  0  0  0
M  CHG  2  26   1  32  -1
M  END
> <DATABASE_ID>
DBSALT002706

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12SCC(C[N+]3=C4C=CC=NN4C=C3)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=NC(=N)SN1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N9O5S2.ClH/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);1H/b24-11-;/t12-,17-;/m1./s1

> <INCHI_KEY>
NTJHUKMPVIFDNY-XFDPNJHTSA-N

> <FORMULA>
C19H18ClN9O5S2

> <MOLECULAR_WEIGHT>
551.98

> <EXACT_MASS>
551.0560848

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.30527341593731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.3539623808050782

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3582821133986847

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.68277444216671

> <JCHEM_PKA_STRONGEST_BASIC>
-0.028775394421140854

> <JCHEM_POLAR_SURFACE_AREA>
184.03999999999996

> <JCHEM_REFRACTIVITY>
168.66970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002706

> <NAME>
Cefozopran hydrochloride

> <DRUG_DRUGBANK_ID>
DB13667

> <DRUG_NAME>
Cefozopran

> <CAS_NUMBER>
113981-44-5

> <UNII>
060I5C0GRC

$$$$