Mrv0541 04191212182D          

 27 29  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1820   -0.6674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1820    0.6674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4369   -1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2439   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8849   -2.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3857    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890   -0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  2  1  0  0  0  0
  6  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
 10  9  1  0  0  0  0
 10 14  1  1  0  0  0
 13 11  1  0  0  0  0
 11 18  1  6  0  0  0
 13 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 15  1  0  0  0  0
 21 15  2  0  0  0  0
 20 16  2  0  0  0  0
 19 16  2  0  0  0  0
 17 20  1  1  0  0  0
 22 18  1  0  0  0  0
 23 18  2  0  0  0  0
  8 26  1  6  0  0  0
  9 27  2  0  0  0  0
M  CHG  2  16   1  19  -1
M  END
> <DATABASE_ID>
DB08795

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N=[N+]=[N-])C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N5O4S/c1-16(2)11(15(24)25)21-13(23)10(14(21)26-16)18-12(22)9(19-20-17)8-6-4-3-5-7-8/h3-7,9-11,14H,1-2H3,(H,18,22)(H,24,25)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
ODFHGIPNGIAMDK-NJBDSQKTSA-N

> <FORMULA>
C16H17N5O4S

> <MOLECULAR_WEIGHT>
375.402

> <EXACT_MASS>
375.100124747

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998087713229442

> <JCHEM_AVERAGE_POLARIZABILITY>
35.87020806966815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-azido-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
1.1858639233333335

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.699269545428763

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.324884822141838

> <JCHEM_PKA_STRONGEST_BASIC>
-6.389920719441351

> <JCHEM_POLAR_SURFACE_AREA>
116.13999999999999

> <JCHEM_REFRACTIVITY>
92.15849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Azidocillin

> <SYNONYMS>
(2S,5R,6R)-6-{[(2R)-2-azido-2-phenylacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Azidocilina; Azidocillin; Azidocilline; Azidocillinum; D-(−)-(α-azidobenzyl)penicillin

> <INTERNATIONAL_BRANDS>
Alocillin; Alocin; Azlocillin

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