Mrv1909 02212019232D          

 42 46  0  0  0  0            999 V2000
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    0.0754    2.2122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603    1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2791    1.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1176    0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4128   -2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.2378   -1.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2378   -2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8518   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
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  4  3  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12127

> <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@@H]1N2C(=O)C[C@@]2([H])S(=O)(=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N4O9S2/c1-24(2)17(29-20(32)16(21(29)39-24)27-19(31)15(26)12-8-6-5-7-9-12)22(33)37-11-38-23(34)18-25(3,4)40(35,36)14-10-13(30)28(14)18/h5-9,14-18,21H,10-11,26H2,1-4H3,(H,27,31)/t14-,15-,16-,17+,18+,21-/m1/s1

> <INCHI_KEY>
OPYGFNJSCUDTBT-PMLPCWDUSA-N

> <FORMULA>
C25H30N4O9S2

> <MOLECULAR_WEIGHT>
594.65

> <EXACT_MASS>
594.14542091

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6285493755671763

> <JCHEM_AVERAGE_POLARIZABILITY>
58.75508104977183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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 (2S,5R)-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
-0.4024037763333319

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.348842544147177

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707901143576063

> <JCHEM_PKA_STRONGEST_BASIC>
7.228474831473878

> <JCHEM_POLAR_SURFACE_AREA>
182.47999999999996

> <JCHEM_REFRACTIVITY>
138.1167

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,7E)-deca-5,7,9-trien-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12127

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Sultamicillin

> <SYNONYMS>
Sultamicilina; Sultamicillin; Sultamicillinum

> <SALTS>
Sultamicillin hydrochloride; Sultamicillin tosilate

$$$$