438
  Mrv0541 02231214412D          

 38 41  0  0  1  0            999 V2000
    5.2223    0.6701    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8605    0.2613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    2.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178   -0.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8697   -3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4902   -2.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3508    0.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.9076    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5152   -0.6745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8248    1.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    1.6987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0826    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.0792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7686    1.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1481    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7303    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5276    0.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5026   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2991   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2875   -2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6487    1.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1063    0.4448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  9 36  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 11  1  1  0  0  0
 11 24  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  6  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <DATABASE_ID>
DB00438

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-]C(=O)C1=C(CS[C@]2([H])[C@H](NC(=O)C(=N/OC(C)(C)C(O)=O)\C3=CSC(N)=N3)C(=O)N12)C[N+]1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

> <INCHI_KEY>
ORFOPKXBNMVMKC-DWVKKRMSSA-N

> <FORMULA>
C22H22N6O7S2

> <MOLECULAR_WEIGHT>
546.576

> <EXACT_MASS>
546.099138468

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989365710288847

> <JCHEM_AVERAGE_POLARIZABILITY>
51.030022466850454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-carboxylato-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl}pyridin-1-ium

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-4.163988692607366

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.095120280242042

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4217540171618417

> <JCHEM_PKA_STRONGEST_BASIC>
4.024743923836444

> <JCHEM_POLAR_SURFACE_AREA>
191.22

> <JCHEM_REFRACTIVITY>
143.8809

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00438

> <SECONDARY_ACCESSION_NUMBERS>
APRD00857

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ceftazidime

> <SYNONYMS>
CAZ; Ceftazidim; Ceftazidima; Ceftazidime; Ceftazidime anhydrous; Ceftazidimum

> <PRODUCTS>
Avycaz; Ceftazidime; Ceftazidime and Dextrose; Ceftazidime for Injection BP; Ceftazidime for Injection, BP; Ceftazidime for Injection, USP; Ceptaz Inj 10gm/vial; Ceptaz Inj 1gm/vial; Ceptaz Inj 2gm/vial; Ceptaz Injection - Pws IV 10gm/vial; Ceptaz Injection - Pws IV 2gm/vial; Ceptaz Injection - Pws Im IV 1g/vial; Fortaz; Fortaz Inj 1gm/vial; Fortaz Inj 2gm/vial; Fortaz Inj 500mg/vial; Fortaz Pws Inj 6gm/vial; Tazicef; Tazidime Add-vantage Inj 1.0gm/vial; Tazidime Add-vantage Inj 2gm/vial; Tazidime Inj 500mg/vial; Zavicefta

> <INTERNATIONAL_BRANDS>
Cefzim; Ceptaz; Fortum; Tazidime; Veltadim

> <SALTS>
Ceftazidime pentahydrate; Ceftazidime sodium

$$$$