Mrv1652310211600012D          

 27 29  0  0  1  0            999 V2000
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   -0.4973    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6477    2.7153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0773    3.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6758    2.5410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3206    1.7964    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    3.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6452    3.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    4.5321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    2.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0851   -0.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.6051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    0.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    2.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1015    1.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9356    3.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    4.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0722    2.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570    3.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    1.8394    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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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  2  0  0  0  0
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  7 22  1  6  0  0  0
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  3 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12343

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@]1(NC(=O)C(C(O)=O)C2=CSC=C2)[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1

> <INCHI_KEY>
BVCKFLJARNKCSS-DWPRYXJFSA-N

> <FORMULA>
C16H18N2O7S2

> <MOLECULAR_WEIGHT>
414.45

> <EXACT_MASS>
414.055543276

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.908012682247175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,5R,6S)-6-[2-carboxy-2-(thiophen-3-yl)acetamido]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
1.2014304629999997

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.115695168574126

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1049442570630355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.314537920367171

> <JCHEM_POLAR_SURFACE_AREA>
133.24

> <JCHEM_REFRACTIVITY>
94.21889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
temocillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12343

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Temocillin

> <SYNONYMS>
Temocillin; temocillina

> <SALTS>
Temocillin Sodium

$$$$