301
  Mrv0541 02231214352D          

 31 34  0  0  1  0            999 V2000
    3.8529   -0.4082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1633    0.6613    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    1.9919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646   -1.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8661   -2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2251   -1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9521   -0.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    2.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786   -0.4186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9646    0.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3970    1.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3786    0.4064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6481   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1633   -0.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5468    0.4099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5468   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3156   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5851    1.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7158    2.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4517    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186   -0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    1.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6915   -0.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2767    1.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 15 10  1  1  0  0  0
 10 20  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  6  0  0  0
 15 16  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00301

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(F)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17ClFN3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
InChIKey=UIOFUWFRIANQPC-JKIFEVAISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.690961987456426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.056147271

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17ClFN3O5S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.444441594666667

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
453.872

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.638424587889514

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7475461225499553

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9312708633797547

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
106.85350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flucloxacillin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00301

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flucloxacillin

> <SYNONYMS>
Floxacillin; Flucloxacilina; Flucloxacilline; Flucloxacillinum

> <BRANDS>
Flopen; Floxapen; Fluclox; Softapen; Staphylex

> <SALTS>
Flucloxacillin Sodium

$$$$