Mrv1572003301620412D          

 29 30  0  0  0  0            999 V2000
   -3.6645   -0.0217    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -0.8389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    3.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070   -1.8472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0573   -3.0164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -1.2593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6891   -1.2626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2355   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355   -0.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500   -0.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    0.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -2.2199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0698   -2.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0823   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4493   -2.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645   -1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515   -1.8971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -2.3410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -3.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182   -3.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
 11  8  1  1  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
 19  9  1  1  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001796

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H]N([H])[C@@H](C(=O)N([H])[C@@H]1C(=O)N2C(C(O)=O)=C(Cl)CC[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O4.H2O/c17-9-6-7-10-12(15(22)20(10)13(9)16(23)24)19-14(21)11(18)8-4-2-1-3-5-8;/h1-5,10-12H,6-7,18H2,(H,19,21)(H,23,24);1H2/t10-,11-,12+;/m1./s1

> <INCHI_KEY>
GPYKKBAAPVOCIW-HSASPSRMSA-N

> <FORMULA>
C16H18ClN3O5

> <MOLECULAR_WEIGHT>
367.79

> <EXACT_MASS>
367.0934984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.17619775445399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-[(2R)-2-amino-2-phenylacetamido]-3-chloro-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.3981972452935225

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.851598882815326

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.126160473263127

> <JCHEM_PKA_STRONGEST_BASIC>
7.228528377302861

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
86.63750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
loracabef hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001796

> <NAME>
Loracarbef monohydrate

> <DRUG_DRUGBANK_ID>
DB00447

> <DRUG_NAME>
Loracarbef

> <CAS_NUMBER>
121961-22-6

> <UNII>
3X11EVM5SU

$$$$