Mrv1652306231722462D          

 27 29  0  0  1  0            999 V2000
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   -1.2001    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    0.7788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2700    1.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4731    1.2572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4299    0.4333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    2.0540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0565    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690    2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    2.4665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    3.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2596    3.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1694    4.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4549    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    6.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983    6.1790    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    7.0040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    3.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8838    2.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    0.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177    0.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9925    1.4275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
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 17 21  1  0  0  0  0
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  3 24  1  6  0  0  0
 24 25  2  0  0  0  0
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  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13686

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)C1=CC=C(Cl)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18Cl2N2O5S/c1-17(2)12(16(24)25)21-14(23)10(15(21)27-17)20-13(22)11(26-3)7-4-5-8(18)9(19)6-7/h4-6,10-12,15H,1-3H3,(H,20,22)(H,24,25)/t10-,11?,12+,15-/m1/s1

> <INCHI_KEY>
JKXQBIZCQJLVOS-GSNLGQFWSA-N

> <FORMULA>
C17H18Cl2N2O5S

> <MOLECULAR_WEIGHT>
433.3

> <EXACT_MASS>
432.0313483

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.6223110004661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.2167353486666674

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.196400460207819

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2624407377449667

> <JCHEM_PKA_STRONGEST_BASIC>
-4.21425725574428

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
100.2268

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clometocillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Clometocillin

> <SYNONYMS>
clometocilina; Clometocillin

$$$$