Mrv1572004041617332D          

 27 27  0  0  0  0            999 V2000
    0.7112   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7112    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4198   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8324    1.0315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    1.0315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198   -1.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1334    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780    0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    1.8567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.8567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3615   -1.8422    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8518   -0.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4052   -1.8422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6916    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6819   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4052   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    1.4489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  2  0  0  0  0
 14  8  2  0  0  0  0
 15 10  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  1  0  0  0
 18 10  1  0  0  0  0
 20  9  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  2  0  0  0  0
 24 23  1  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
  4 27  1  6  0  0  0
  3  4  1  0  0  0  0
  7 12  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001473

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.[H][C@]12SCC(C)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O4S.ClH.H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H;1H2/t10-,11-,15-;;/m1../s1

> <INCHI_KEY>
YHJDZIQOCSDIQU-OEDJVVDHSA-N

> <FORMULA>
C16H20ClN3O5S

> <MOLECULAR_WEIGHT>
401.86

> <EXACT_MASS>
401.0812196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94437218991426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate hydrochloride

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.141018224701668

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.91223581969511

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.451982836243134

> <JCHEM_PKA_STRONGEST_BASIC>
7.22856134865178

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
88.97360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin hydrate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001473

> <NAME>
Cefalexin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00567

> <DRUG_NAME>
Cephalexin

> <CAS_NUMBER>
105879-42-3

> <UNII>
6VJE5G3D98

$$$$