Mrv1652306231722422D          

 30 32  0  0  1  0            999 V2000
   -4.0324   -0.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2355   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2251   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2414   -3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846   -3.8456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0815   -4.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5308   -3.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -4.8293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.9760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5635   -0.9760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5635   -0.1510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8449    0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780   -1.3885    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7069    1.0865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4214    2.3240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    1.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2780    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13461

> <DATABASE_NAME>
drugbank

> <SMILES>
CC\C=C(/C(=O)N[C@H]1[C@H]2SCC(COC(N)=O)=C(N2C1=O)C(O)=O)C1=CSC(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O6S2/c1-2-3-8(9-6-30-16(18)20-9)12(23)21-10-13(24)22-11(15(25)26)7(4-28-17(19)27)5-29-14(10)22/h3,6,10,14H,2,4-5H2,1H3,(H2,18,20)(H2,19,27)(H,21,23)(H,25,26)/b8-3-/t10-,14-/m1/s1

> <INCHI_KEY>
HJJRIJDTIPFROI-NVKITGPLSA-N

> <FORMULA>
C17H19N5O6S2

> <MOLECULAR_WEIGHT>
453.49

> <EXACT_MASS>
453.0776757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
43.72067095326095

> <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)pent-2-enamido]-3-[(carbamoyloxy)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.9116672145325254

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.64721483296217

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1111031506451816

> <JCHEM_PKA_STRONGEST_BASIC>
4.13185862243821

> <JCHEM_POLAR_SURFACE_AREA>
177.94

> <JCHEM_REFRACTIVITY>
109.24329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefcapene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13461

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cefcapene

> <SYNONYMS>
Cefcapene; cefcapeno

$$$$