Mrv1652306231722392D          

 24 26  0  0  1  0            999 V2000
    2.5600    1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    0.6773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6773    0.9323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6773    1.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.0122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1477    1.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1477    0.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    0.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310    2.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1113    2.7105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9082    2.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1217    1.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9186    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019    2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    2.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    3.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8977    3.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5239   -0.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1649   -0.7204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5600    0.7927    0.0000 C   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  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 13 20  1  1  0  0  0
  3 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13300

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
RPBAFSBGYDKNRG-NJBDSQKTSA-N

> <FORMULA>
C16H21N3O4S

> <MOLECULAR_WEIGHT>
351.42

> <EXACT_MASS>
351.125277342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.644506128046125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R,6R)-6-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-2.3075160687749023

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.051768056111065

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2508891373711712

> <JCHEM_PKA_STRONGEST_BASIC>
7.595397569330475

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
90.5455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13300

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epicillin

> <SYNONYMS>
Epicillin

$$$$