1604
  Mrv0541 02231215352D          

 33 35  0  0  1  0            999 V2000
    7.6202    2.1383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    0.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6820   -0.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4090    1.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0259   -1.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0879   -2.9482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4215    2.4713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2572    3.6404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8355    1.8833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1050    1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6202    0.8034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0037    1.8868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0037    1.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    1.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7725    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    2.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.8440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5780   -1.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7288   -3.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    1.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    3.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2809   -2.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768   -4.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1158   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2322    1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    3.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 21  1  0  0  0  0
  6 26  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  1  1  0  0  0
  9 19  1  0  0  0  0
 20 10  1  1  0  0  0
 11 14  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01604

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N3O6S/c1-21(2,3)20(29)31-11-30-19(28)15-22(4,5)32-18-14(17(27)25(15)18)24-16(26)13(23)12-9-7-6-8-10-12/h6-10,13-15,18H,11,23H2,1-5H3,(H,24,26)/t13-,14-,15+,18-/m1/s1

> <INCHI_KEY>
ZEMIJUDPLILVNQ-ZXFNITATSA-N

> <FORMULA>
C22H29N3O6S

> <MOLECULAR_WEIGHT>
463.547

> <EXACT_MASS>
463.177706365

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6285493755579973

> <JCHEM_AVERAGE_POLARIZABILITY>
47.53968327954502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S,5R,6R)-6-[(2R)-2-amino-2-phenylacetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.065192519666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.348867364178599

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707901200438837

> <JCHEM_PKA_STRONGEST_BASIC>
7.228474831472092

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
116.24830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01604

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pivampicillin

> <SYNONYMS>
Ampicillin pivaloyloxymethyl ester; Pivaloylampicillin; Pivaloyloxymethyl ampicillinate; Pivampicilina; Pivampicillin; Pivampicilline; Pivampicillinum

> <PRODUCTS>
Pondocillin Pws 175mg/5ml; Pondocillin Tab 500mg

$$$$