Mrv1572004221604502D          

 37 39  0  0  1  0            999 V2000
    2.5600    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    3.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    4.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0532    6.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961    6.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.7209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5175    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933    5.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    4.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501    6.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    4.5178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1231    5.5282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794    3.3511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    5.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    4.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763    3.5646    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.3144    2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9099    1.4416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    0.5483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5483    2.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  6  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20 13  1  0  0  0  0
 21  8  1  0  0  0  0
 21 18  2  0  0  0  0
 12 22  1  1  0  0  0
 22 14  2  0  0  0  0
 11 23  1  1  0  0  0
 23 19  2  0  0  0  0
 24  9  1  0  0  0  0
 24 18  1  0  0  0  0
 24 19  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  1  0  0  0  0
 25 16  1  0  0  0  0
 14 26  1  4  0  0  0
 27 15  2  0  0  0  0
 28 17  2  0  0  0  0
 29 17  1  0  0  0  0
 30 18  1  0  0  0  0
 19 31  1  4  0  0  0
 32 16  1  0  0  0  0
 32 20  1  0  0  0  0
 11 34  1  1  0  0  0
 12 35  1  6  0  0  0
 13 36  1  1  0  0  0
 16 37  1  6  0  0  0
M  CHG  2  26  -1  33   1
M  END
> <DATABASE_ID>
CHEM018414

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].[H][C@@](N=C(O)N1CCN=C1O)(C([O-])=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S.Na/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30;/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29);/q;+1/p-1/t11-,12+,13-,16+;/m0./s1

> <INCHI_KEY>
UVOCNBWUHNCKJM-JOPMDFRVSA-M

> <FORMULA>
C20H22N5NaO6S

> <MOLECULAR_WEIGHT>
483.47

> <EXACT_MASS>
483.1188489

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
43.849133418526414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2S)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[hydroxy(2-hydroxy-4,5-dihydro-1H-imidazol-1-yl)methylidene]amino}-2-phenylethanecarboximidate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.7572261317691775

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.6582560807621634

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0743798322693188

> <JCHEM_PKA_STRONGEST_BASIC>
2.4479862966624824

> <JCHEM_POLAR_SURFACE_AREA>
161.45

> <JCHEM_REFRACTIVITY>
124.22440000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (2S)-N-[(2S,5R,6R)-2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-2-{[hydroxy(2-hydroxy-4,5-dihydroimidazol-1-yl)methylidene]amino}-2-phenylethanecarboximidate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azlocillin sodium

> <CAS>
37091-65-9

$$$$