Mrv1572004221604462D          

 34 35  0  0  1  0            999 V2000
    4.3374   -3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3589   -4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427   -0.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878    3.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    4.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6954    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    3.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2650    0.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3446   -0.4212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2650   -0.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    0.6588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5996   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234   -3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    0.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483    1.2421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182    2.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -0.1662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8483   -0.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -1.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4066   -1.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    0.9137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0272    0.3430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1595   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.4736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  6  0  0  0
 20  1  1  0  0  0  0
 20  2  1  0  0  0  0
 20  3  1  0  0  0  0
 20 19  1  0  0  0  0
 21  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 15  1  0  0  0  0
 22 12  2  0  0  0  0
 14 22  1  1  0  0  0
 23 10  1  0  0  0  0
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 24 16  1  0  0  0  0
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 29 13  1  0  0  0  0
 29 19  1  0  0  0  0
 30 17  1  0  0  0  0
 30 21  1  0  0  0  0
 14 32  1  6  0  0  0
 15 33  1  1  0  0  0
 17 34  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001943

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12SC(C)(C)[C@@]([H])(N1C(=O)[C@@]2([H])N=CN1CCCCCC1)C(=O)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N3O5S.ClH/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;1H/t14-,15+,17-;/m1./s1

> <INCHI_KEY>
UHPXMYLONAGUPC-WKLLBTDKSA-N

> <FORMULA>
C21H34ClN3O5S

> <MOLECULAR_WEIGHT>
476.03

> <EXACT_MASS>
475.1907701

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75078857135756

> <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 hydrochloride

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.9085426906666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.660257128507617

> <JCHEM_PKA_STRONGEST_BASIC>
7.914073683805415

> <JCHEM_POLAR_SURFACE_AREA>
88.51

> <JCHEM_REFRACTIVITY>
113.03169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pivmecilinamo hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001943

> <NAME>
Pivmecillinam hydrochloride

> <DRUG_DRUGBANK_ID>
DB01605

> <DRUG_NAME>
Pivmecillinam

> <CAS_NUMBER>
32887-03-9

> <UNII>
48FX7N21H2

$$$$