Mrv1533005111518112D          

 34 36  0  0  1  0            999 V2000
   10.4664   -2.5485    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6067   -3.8028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1053   -2.9626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9591   -1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -5.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799   -5.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -3.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -1.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -3.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -3.8028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456   -2.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -5.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0451   -3.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4594   -5.0340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240   -4.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -3.8487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -2.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9591   -2.9626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9591   -3.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4664   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799   -3.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1799   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4664   -5.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5321   -2.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8934   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6724   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8187   -2.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3548   -4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   -5.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   -3.0088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9304   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7645   -2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
 19  4  1  6  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 24  2  0  0  0  0
  7 24  1  0  0  0  0
  8 25  2  0  0  0  0
  9 33  2  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 19 12  1  1  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  2  0  0  0  0
 15 16  2  0  0  0  0
 32 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 34  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 25 28  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09062

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(CSC3=NN=NN3C)=C(N1C(=O)[C@]2(NC(=O)CSC[C@@H](N)C(O)=O)OC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N7O7S3/c1-22-15(19-20-21-22)33-4-7-3-32-14-16(30-2,13(29)23(14)10(7)12(27)28)18-9(24)6-31-5-8(17)11(25)26/h8,14H,3-6,17H2,1-2H3,(H,18,24)(H,25,26)(H,27,28)/t8-,14-,16+/m1/s1

> <INCHI_KEY>
JSDXOWVAHXDYCU-VXSYNFHWSA-N

> <FORMULA>
C16H21N7O7S3

> <MOLECULAR_WEIGHT>
519.57

> <EXACT_MASS>
519.066459566

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
48.91682129259954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7S)-7-(2-{[(2S)-2-amino-2-carboxyethyl]sulfanyl}acetamido)-7-methoxy-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-3.622441154936322

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3947853887623243

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5565586827214632

> <JCHEM_PKA_STRONGEST_BASIC>
8.823978487965212

> <JCHEM_POLAR_SURFACE_AREA>
202.85999999999999

> <JCHEM_REFRACTIVITY>
133.3421

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefminox

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09062

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefminox

> <SYNONYMS>
Cefminox; cefminoxum; CMNX

> <INTERNATIONAL_BRANDS>
Meicelin

> <SALTS>
Cefminox sodium; Cefminox sodium hydrate

$$$$