535
  Mrv0541 02231214452D          

 27 29  0  0  1  0            999 V2000
    3.7935   -0.6744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4318   -1.0832    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220    1.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9345    0.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2890   -2.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9220   -0.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0863   -2.0190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3961   -0.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    0.3542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2619    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398   -0.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3398    0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7194   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3015   -1.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0989   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7389   -1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775   -0.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 14  9  1  1  0  0  0
  9 20  1  0  0  0  0
 10 22  2  0  0  0  0
 11 24  1  0  0  0  0
 11 26  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00535

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/O)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1

> <INCHI_KEY>
RTXOFQZKPXMALH-GHXIOONMSA-N

> <FORMULA>
C14H13N5O5S2

> <MOLECULAR_WEIGHT>
395.414

> <EXACT_MASS>
395.035809931

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0973764648104418

> <JCHEM_AVERAGE_POLARIZABILITY>
36.137115362942225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(N-hydroxyimino)acetamido]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
-0.8903351589275543

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.96779032573784

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7263152685994507

> <JCHEM_PKA_STRONGEST_BASIC>
3.605130022485771

> <JCHEM_POLAR_SURFACE_AREA>
158.21

> <JCHEM_REFRACTIVITY>
94.3449

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00535

> <SECONDARY_ACCESSION_NUMBERS>
APRD00644

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cefdinir

> <SYNONYMS>
(6R,7R,Z)-7-(2-(2-aminothiazol-4-yl)-2-(hydroxyimino)acetamido)-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; (6R,7R)-7-{2-(2-Amino-thiazol-4-yl)-2-[(Z)-hydroxyimino]-acetylamino}-8-oxo-3-vinyl-5-thia-1-aza-bicyclo[4.2.0]oct-2-ene-2-carboxylic acid; Cefdinir; Cefdinirum; CFDN

> <PRODUCTS>
Cefdinir; Omnicef

> <INTERNATIONAL_BRANDS>
Cednir; Cefdiel; Cefzon; Duocef; Efdinir; Idinir; Kefnir; Nirocef; Oceph; Omicef; Omnicef R; Palacef; Palcef; Rtist; Samnir; Xi Fu Ni; Zefdinir; Zinir

> <SALTS>
Cefdinir monohydrate

$$$$