1139
  Mrv0541 02231215162D          

 29 31  0  0  1  0            999 V2000
    5.2224   -0.5485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5277   -0.8848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509    1.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    2.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.9265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3509   -0.7241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2742   -2.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369   -0.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687   -0.1395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7687    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1482   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7304   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1099   -1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072   -1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8947   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4894   -1.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4768   -2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1064   -0.7739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 22  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 10  1  1  0  0  0
 10 20  1  0  0  0  0
 11 27  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01139

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

> <INCHI_KEY>
InChIKey=UQLLWWBDSUHNEB-CZUORRHYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62522925583617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
423.055876671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O6S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.001103457744709

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
423.463

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.539261443316581

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.540687046711874

> <JCHEM_PKA_STRONGEST_BASIC>
4.999447525217403

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
102.4307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephapirin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01139

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefapirin

> <SYNONYMS>
Cefapirina; Cefapirine; Cefapirinum; Cephapirin; Cephapirine

> <BRANDS>
Cefadyl

> <SALTS>
Cefapirin Sodium

$$$$