6914273
  -OEChem-02062017563D

 33 35  0     0  0  0  0  0  0999 V2000
    0.2278   -0.2544   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0991    2.9676    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0940   -1.6217    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    0.3086    0.0014 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5601    2.3255   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816   -0.0159    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4765    0.6736    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3250   -0.8537    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4348    1.0770    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2396    1.4078   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418   -1.1547   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.5852   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -0.9754   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7021    1.8107   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6955   -0.4652    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -2.4381   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502   -2.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   -1.4196    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    0.8001   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556   -0.2622    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1302    0.5165    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9663   -0.8688    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.3508   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7674    1.7658   -0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7673    1.7663    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -3.3538   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4899    0.6713    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717   -3.1281    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -2.5023    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8851    1.4830   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.8314   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141   -1.5493    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.4342   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 22  1  0  0  0  0
 18 29  1  0  0  0  0
 19 23  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <DATABASE_ID>
DB01219

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OZOMQRBLCMDCEG-VIZOYTHASA-N/SDF?record_type=3d

> <SMILES>
[O-][N+](=O)C1=CC=C(C=C1)C1=CC=C(O1)\C=N\N1CC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O5/c19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22/h1-7H,8H2,(H,16,19,20)/b15-7+

> <INCHI_KEY>
OZOMQRBLCMDCEG-VIZOYTHASA-N

> <FORMULA>
C14H10N4O5

> <MOLECULAR_WEIGHT>
314.257

> <EXACT_MASS>
314.065119438

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05523746613546151

> <JCHEM_AVERAGE_POLARIZABILITY>
30.016932036272042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(E)-{[5-(4-nitrophenyl)furan-2-yl]methylidene}amino]imidazolidine-2,4-dione

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.256485484666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.720474697695044

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.233090455158987

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2745926288737788

> <JCHEM_POLAR_SURFACE_AREA>
118.04999999999998

> <JCHEM_REFRACTIVITY>
77.87029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$