456
  Mrv0541 02231214412D          

 27 29  0  0  1  0            999 V2000
    5.2224   -1.2711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8251   -0.8378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510    0.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3635   -0.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.2039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3510   -1.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7688   -0.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1483   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5278   -1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1679   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8608   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6489   -0.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065   -1.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 10  1  1  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00456

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CC1=CC=CS1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=XIURVHNZVLADCM-IUODEOHRSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.22362559008537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.044977634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(thiophen-2-yl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.016272906666666753

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
396.438

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.75078639741283

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6259069250057236

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2600615494762066

> <JCHEM_POLAR_SURFACE_AREA>
113.01

> <JCHEM_REFRACTIVITY>
93.79400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefalotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00456

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefalotin

> <SYNONYMS>
Cefalothin; Cefalotina; Cefalotine; Cefalotinum; Cephalothin; Cephalotin

> <BRANDS>
Coaxin; Keflin

> <SALTS>
Cefalotin Sodium

$$$$