Mrv1572004021602132D          

 42 45  0  0  0  0            999 V2000
    2.1784    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0754    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0754    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2188    2.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9332    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.0392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2389    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6869    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6793   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    2.3007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    2.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9399    1.5161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594    1.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0594    0.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    1.8606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055   -3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5043    3.5059    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
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
  1 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 31 35  1  0  0  0  0
  1  2  1  0  0  0  0
  7 36  1  1  0  0  0
 36 10  1  0  0  0  0
 18 37  1  0  0  0  0
  6 38  1  6  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001811

> <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)OCOC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N6O7S3/c1-12-15(41-10-27-12)7-6-13-8-39-21-17(29-19(32)16(30-36-5)14-9-40-24(26)28-14)20(33)31(21)18(13)22(34)37-11-38-23(35)25(2,3)4/h6-7,9-10,17,21H,8,11H2,1-5H3,(H2,26,28)(H,29,32)/b7-6-,30-16-/t17-,21-/m1/s1

> <INCHI_KEY>
AFZFFLVORLEPPO-UVYJNCLZSA-N

> <FORMULA>
C25H28N6O7S3

> <MOLECULAR_WEIGHT>
620.71

> <EXACT_MASS>
620.118160788

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
62.65017126415435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <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-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyloxy]methyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.8161484926666667

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.37942700478433

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.819917935920103

> <JCHEM_PKA_STRONGEST_BASIC>
4.122557982177317

> <JCHEM_POLAR_SURFACE_AREA>
175.40000000000003

> <JCHEM_REFRACTIVITY>
152.90450000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spectracef

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001811

> <NAME>
Cefditoren pivoxil

> <DRUG_DRUGBANK_ID>
DB01066

> <DRUG_NAME>
Cefditoren

> <CAS_NUMBER>
117467-28-4

> <UNII>
78THA212DH

$$$$