Mrv1718003261823042D          

 27 29  0  0  0  0            999 V2000
    1.8715    0.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715   -0.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0357    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0357   -0.6316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6443    0.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6443   -0.8670    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270    0.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066   -1.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1411   -1.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    1.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0607    0.5885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8253    0.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6835   -0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0877   -1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061    0.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4526   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -1.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7327   -1.5630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  1  0  0  0  0
  4  8  1  6  0  0  0
  9  8  1  0  0  0  0
  5 10  1  1  0  0  0
 11  3  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18  7  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 20  1  0  0  0  0
 24 21  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  2  0  0  0  0
  6  7  1  0  0  0  0
  2  4  1  0  0  0  0
 24 26  1  0  0  0  0
  2 27  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13660

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1

> <INCHI_KEY>
HOCWPKXKMNXINF-XQERAMJGSA-N

> <FORMULA>
C18H22N2O5S

> <MOLECULAR_WEIGHT>
378.44

> <EXACT_MASS>
378.12494299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.059299258616576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.8545283436666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.82953790645678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3857066302339884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8810682532932

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
94.78590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propicillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Propicillin

> <SYNONYMS>
propicilina; Propicillin; propicilline; propicillinum

> <SALTS>
Propicillin potassium

$$$$