Mrv1572001111621172D          

 26 28  0  0  0  0            999 V2000
    1.1256    0.6202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1256   -0.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.0328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    0.6202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3005   -0.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285   -0.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138   -0.6173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2804   -0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157   -1.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5448   -1.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966    0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8430    1.8606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1256    1.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9966   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 13 24  1  1  0  0  0
  1 25  1  6  0  0  0
 14 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11367

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(OC)=C(N1C(=O)[C@H]2NC(=O)[C@H](N)C1=CCC=CC1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5S/c1-24-9-7-25-15-11(14(21)19(15)12(9)16(22)23)18-13(20)10(17)8-5-3-2-4-6-8/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
RDMOROXKXONCAL-UEKVPHQBSA-N

> <FORMULA>
C16H19N3O5S

> <MOLECULAR_WEIGHT>
365.4

> <EXACT_MASS>
365.104541898

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
36.500549110267606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-3.4026069177214344

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.904232215595593

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2757511229672196

> <JCHEM_PKA_STRONGEST_BASIC>
7.59538309735072

> <JCHEM_POLAR_SURFACE_AREA>
121.96000000000001

> <JCHEM_REFRACTIVITY>
94.51110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefroxadine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11367

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Cefroxadine

> <SYNONYMS>
Cefroxadine; cefroxadino

> <INTERNATIONAL_BRANDS>
Oraspor

$$$$