Mrv1572004221603002D          

 31 30  0  0  1  0            999 V2000
    2.2269   -1.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5902    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2100    3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037    2.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4235    2.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4339    1.2999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4807   -0.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1289   -1.7436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8505    0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.6637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3839   -2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6138   -1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308    1.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -0.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -1.4887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    0.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0641   -2.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1908   -2.6998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -3.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -0.4088    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5841    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3571   -4.7914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370    1.5134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -1.8727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152    0.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  1  0  0  0
 10 18  1  1  0  0  0
 18 12  2  0  0  0  0
 19 11  1  0  0  0  0
 19 13  1  0  0  0  0
 19 14  1  0  0  0  0
 12 20  1  4  0  0  0
 21 13  2  0  0  0  0
 22 15  2  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
  9 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  1  0  0  0
 14 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001206

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[H][C@](N)(C(O)=N[C@]1([H])C(=O)N2[C@]1([H])SC(C)(C)[C@]2([H])C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

> <INCHI_KEY>
RXDALBZNGVATNY-CWLIKTDRSA-N

> <FORMULA>
C16H25N3O7S

> <MOLECULAR_WEIGHT>
403.45

> <EXACT_MASS>
403.141321331

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
34.09762635103252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-{[(2R)-2-amino-1-hydroxy-2-phenylethylidene]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid trihydrate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
-1.4039213258497656

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.6638148873169754

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7985929877149927

> <JCHEM_PKA_STRONGEST_BASIC>
8.422697592657837

> <JCHEM_POLAR_SURFACE_AREA>
116.21999999999998

> <JCHEM_REFRACTIVITY>
88.0452

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amcap trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001206

> <NAME>
Ampicillin trihydrate

> <DRUG_DRUGBANK_ID>
DB00415

> <DRUG_NAME>
Ampicillin

> <CAS_NUMBER>
7177-48-2

> <UNII>
HXQ6A1N7R6

$$$$