Mrv0541 02231216122D          

 33 34  0  0  1  0            999 V2000
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1904    0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    1.2695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9605    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2960    2.6907    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1400    1.8507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841    2.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    0.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 15 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  CHG  2  19  -1  32  -1
M  END
> <DATABASE_ID>
DB02443

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(OC)=C1C(=O)N[C@H]([C@@H]1N[C@H](C([O-])=O)C(C)(C)S1)C(=O)OC[C@@H](N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O9S/c1-20(2)14(18(27)28)23-16(33-20)13(19(29)32-8-9(21)17(25)26)22-15(24)12-10(30-3)6-5-7-11(12)31-4/h5-7,9,13-14,16,23H,8,21H2,1-4H3,(H,22,24)(H,25,26)(H,27,28)/p-2/t9-,13-,14-,16-/m1/s1

> <INCHI_KEY>
InChIKey=GFYFFUGNPVBDAK-APGPQJPKSA-L

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
46.000944381075726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
483.131150103

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C20H25N3O9S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-1-[(2,6-dimethoxyphenyl)formamido]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
-4.575163399044632

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
483.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.414197358499552

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0204146458833279

> <JCHEM_PKA_STRONGEST_BASIC>
8.604316677187915

> <JCHEM_POLAR_SURFACE_AREA>
192.17

> <JCHEM_REFRACTIVITY>
136.7036

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methicillin acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methicillin Acyl-Serine

$$$$