Mrv0541 04191212162D          

 34 37  0  0  1  0            999 V2000
   10.5351   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -7.2333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -8.4707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -7.6458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2811   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -8.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -7.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -8.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377   -6.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4232   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.9957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3370   -8.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300   -8.6378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1175   -7.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -7.3102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206   -9.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5351  -10.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2496   -8.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -8.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9641   -7.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6315   -7.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3766   -6.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5515   -6.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2966   -7.1609    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161   -7.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5666   -7.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -7.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1017   -6.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  1 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
  1  2  1  0  0  0  0
  7 31  1  1  0  0  0
 31 10  1  0  0  0  0
 18 32  1  0  0  0  0
  6 33  1  6  0  0  0
 15 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01066

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SCC(\C=C/C3=C(C)N=CS3)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\C1=CSC(N)=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N6O5S3/c1-8-11(33-7-21-8)4-3-9-5-31-17-13(16(27)25(17)14(9)18(28)29)23-15(26)12(24-30-2)10-6-32-19(20)22-10/h3-4,6-7,13,17H,5H2,1-2H3,(H2,20,22)(H,23,26)(H,28,29)/b4-3-,24-12-/t13-,17-/m1/s1

> <INCHI_KEY>
KMIPKYQIOVAHOP-YLGJWRNMSA-N

> <FORMULA>
C19H18N6O5S3

> <MOLECULAR_WEIGHT>
506.578

> <EXACT_MASS>
506.050079786

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996878759875689

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76304178931634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
-0.16249596659886514

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.90047746058354

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2702521190669143

> <JCHEM_PKA_STRONGEST_BASIC>
3.6885151228524977

> <JCHEM_POLAR_SURFACE_AREA>
160.1

> <JCHEM_REFRACTIVITY>
124.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01066

> <SECONDARY_ACCESSION_NUMBERS>
APRD00850

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Cefditoren

> <SYNONYMS>
Cefditoren; Cefditoreno

> <PRODUCTS>
Cefditoren Pivoxil; Spectracef

> <SALTS>
Cefditoren pivoxil

$$$$