Mrv1909 12201918002D          

 35 36  0  0  0  0            999 V2000
    1.2259    0.4610    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521   -1.0540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    0.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -2.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -1.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -1.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -0.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    2.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029   -0.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4325   -1.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5751   -2.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.3639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5115   -0.7764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9404    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5115   -1.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424    1.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3693    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174    2.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2396   -1.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -1.0239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2029    0.1475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -2.9360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -2.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 26  1  0  0  0  0
  7 28  1  0  0  0  0
  8 26  2  0  0  0  0
  9 28  2  0  0  0  0
 16 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 12 23  2  0  0  0  0
 13 29  1  0  0  0  0
 13 31  2  0  0  0  0
 14 31  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03530

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=CS1)C(=N\OC(C)(C)C(O)=O)\C(=O)N([H])[C@H](C=O)[C@@]1([H])SCC(=C)C(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O7S2/c1-7-5-30-13(21-10(7)14(25)26)8(4-23)19-12(24)11(9-6-31-16(18)20-9)22-29-17(2,3)15(27)28/h4,6,8,13H,1,5H2,2-3H3,(H2,18,20)(H,19,24)(H,25,26)(H,27,28)/b22-11-/t8-,13-/m1/s1

> <INCHI_KEY>
VEHPZKIFULQYFS-BZXVCXBKSA-N

> <FORMULA>
C17H19N5O7S2

> <MOLECULAR_WEIGHT>
469.492

> <EXACT_MASS>
469.072589367

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.998783644083578

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31673148420584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-1-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1-carboxy-1-methylethoxy)imino]acetamido]-2-oxoethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.5857176826168812

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1597956518914536

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.51484463478571

> <JCHEM_PKA_STRONGEST_BASIC>
4.0682105138864095

> <JCHEM_POLAR_SURFACE_AREA>
193.63000000000002

> <JCHEM_REFRACTIVITY>
109.92819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03530

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acylated ceftazidime

$$$$