607
  Mrv0541 02231214482D          

 30 33  0  0  1  0            999 V2000
    2.4706   -0.9373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2055   -0.5677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094   -2.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886   -1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.5643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5979   -1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.8832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3805   -0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828   -1.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856   -2.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
 12  8  1  6  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  1  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00607

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

> <INCHI_KEY>
InChIKey=GPXLMGHLHQJAGZ-JTDSTZFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.223986008336325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
414.124942514

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N2O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.2891260173333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MASS>
414.475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.984842945391279

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.309411246908198

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6115526515467233

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
108.13840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nafcillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00607

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nafcillin

> <SYNONYMS>
Nafcilina; Nafcilline; Nafcillinum

> <BRANDS>
Nallpen; Unipen

> <SALTS>
Nafcillin Sodium

$$$$