Mrv0541 02231216352D          

 30 31  0  0  1  0            999 V2000
    4.0774    1.4411    0.0000 C   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
    3.5253    0.4849    0.0000 S   0  0  0  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  1  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
    2.8579   -0.8250    0.0000 C   0  0  1  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
    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
    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
   -0.7145   -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 C   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
    0.0000    0.0000    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  5 11  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  CHG  2   9  -1  29  -1
M  END
> <DATABASE_ID>
DB02968

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)S[C@H](N[C@H]1C([O-])=O)[C@@H](NC(=O)CC1=CC=CC=C1)C(=O)OC[C@@H](N)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O7S/c1-19(2)14(17(26)27)22-15(30-19)13(18(28)29-9-11(20)16(24)25)21-12(23)8-10-6-4-3-5-7-10/h3-7,11,13-15,22H,8-9,20H2,1-2H3,(H,21,23)(H,24,25)(H,26,27)/p-2/t11-,13-,14+,15+/m1/s1

> <INCHI_KEY>
InChIKey=USNINKBPBVKHHZ-RZFFKMDDSA-L

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.402946233358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
437.125670795

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_FORMULA>
C19H23N3O7S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-2-[(1S)-2-[(2R)-2-amino-2-carboxylatoethoxy]-2-oxo-1-(2-phenylacetamido)ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
-4.111550061649402

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MASS>
437.467

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.8377159642292296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3424679594746705

> <JCHEM_PKA_STRONGEST_BASIC>
8.604227691177691

> <JCHEM_POLAR_SURFACE_AREA>
173.70999999999998

> <JCHEM_REFRACTIVITY>
127.82860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
penicillin G acyl-serine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Penicillin G Acyl-Serine

$$$$