Mrv1909 02062022562D          

 23 25  0  0  0  0            999 V2000
   -0.9244   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7105   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -0.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6739   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048   -0.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1595   -1.2819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217   -0.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002   -0.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818    0.4722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5783   -0.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6937   -0.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    1.2819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2615   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8315    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077   -0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436    0.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -0.7122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
  7  8  2  0  0  0  0
 10 12  2  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  14   1  17  -1
M  END
> <DATABASE_ID>
DB01219

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB01219

> <SECONDARY_ACCESSION_NUMBERS>
APRD00901

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dantrolene

> <SYNONYMS>
1-((5-(p-nitrophenyl)furfurylidene)amino)hydantoin; Dantrolene; Dantroleno; Dantrolenum

> <PRODUCTS>
Dantrium; Dantrium Cap 100mg; Dantrium Cap 25mg; Dantrium Capsules; Dantrium Intravenous; Dantrolene; Dantrolene Sodium; Dantrolene Sodium for Injection, USP; RYANODEX dantrolene sodium; Revonto

> <INTERNATIONAL_BRANDS>
Dantamacrin

> <SALTS>
Dantrolene sodium

$$$$