Mrv1909 02052022442D          

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    1.5891    0.6203    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5891   -0.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0183    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    1.0328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.6203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7640   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3798    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7328   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792   -1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3798    1.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5891    1.4463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  1  0  0  0
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  9 13  2  0  0  0  0
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  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  1  0  0  0
  2 26  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001841

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[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.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);1H2/t10-,11-,15-;/m1./s1

> <INCHI_KEY>
AVGYWQBCYZHHPN-CYJZLJNKSA-N

> <FORMULA>
C16H19N3O5S

> <MOLECULAR_WEIGHT>
365.4

> <EXACT_MASS>
365.104541898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3710746978182149

> <JCHEM_AVERAGE_POLARIZABILITY>
34.926411658135954

> <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

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.142065140712305

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912235819211977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259964562088311

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535382145828

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
88.97360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001841

> <NAME>
Cefalexin monohydrate

> <DRUG_DRUGBANK_ID>
DB00567

> <DRUG_NAME>
Cephalexin

> <CAS_NUMBER>
23325-78-2

> <UNII>
OBN7UDS42Y

$$$$