Mrv0541 04191212182D          

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    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4083   -0.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9684    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01605

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=N[C@@H]1C(=O)N2[C@@H](C(=O)OCOC(=O)C(C)(C)C)C(C)(C)S[C@]12[H])N1CCCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5S/c1-20(2,3)19(27)29-13-28-18(26)15-21(4,5)30-17-14(16(25)24(15)17)22-12-23-10-8-6-7-9-11-23/h12,14-15,17H,6-11,13H2,1-5H3/t14-,15+,17-/m1/s1

> <INCHI_KEY>
NPGNOVNWUSPMDP-HLLBOEOZSA-N

> <FORMULA>
C21H33N3O5S

> <MOLECULAR_WEIGHT>
439.569

> <EXACT_MASS>
439.214091871

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8913632891203558

> <JCHEM_AVERAGE_POLARIZABILITY>
47.67996039574038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.9085426906666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660257128507613

> <JCHEM_PKA_STRONGEST_BASIC>
7.914073683805415

> <JCHEM_POLAR_SURFACE_AREA>
88.50999999999999

> <JCHEM_REFRACTIVITY>
113.0317

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01605

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pivmecillinam

> <SYNONYMS>
Amdinocillin pivoxil; amdinocillin, pivaloyloxymethyl ester; Pivmecilinamo; Pivmecillinam; Pivmecillinamum

> <PRODUCTS>
Selexid; Selexid Tab 185mg

> <SALTS>
Pivmecillinam hydrochloride

$$$$