Mrv1652306071700192D          

 23 23  0  0  0  0            999 V2000
   -1.4459    0.3733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2710    0.3733    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2710   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -0.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6614   -0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1764   -0.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6485   -0.0391    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8860    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    1.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5360    2.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.9567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8544   -1.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064   -1.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004   -1.6627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9585   -2.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    1.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    0.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408    1.7536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -1.1587    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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  6  0  0  0
  2 20  1  1  0  0  0
 14 21  1  0  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002429

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@]12CC(SCCNC=N)=C(N1C(=O)[C@]2([H])[C@@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H17N3O4S.H2O/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17;/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19);1H2/t6-,7-,9-;/m1./s1

> <INCHI_KEY>
GSOSVVULSKVSLQ-JJVRHELESA-N

> <FORMULA>
C12H19N3O5S

> <MOLECULAR_WEIGHT>
317.36

> <EXACT_MASS>
317.104541898

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.811349666621737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R,6S)-6-[(1R)-1-hydroxyethyl]-3-[(2-methanimidamidoethyl)sulfanyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid hydrate

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-3.7971620297050603

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.00096404473388

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.63360877444616

> <JCHEM_PKA_STRONGEST_BASIC>
11.799069647837921

> <JCHEM_POLAR_SURFACE_AREA>
113.72000000000001

> <JCHEM_REFRACTIVITY>
86.13619999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imipenemum hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002429

> <NAME>
Imipenem monohydrate

> <DRUG_DRUGBANK_ID>
DB01598

> <DRUG_NAME>
Imipenem

> <CAS_NUMBER>
74431-23-5

> <UNII>
71OTZ9ZE0A

$$$$