2703
  Mrv0541 02231216232D          

 40 43  0  0  1  0            999 V2000
    4.3976   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0919   -3.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6415    1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9361    0.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6280   -2.3740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -1.7700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1122   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410   -1.3575    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3614   -1.7757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3547   -2.6349    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5410   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8398   -2.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1122   -0.5325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0990   -3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265   -0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5831   -3.0884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3569   -2.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030   -0.9450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8232   -2.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3678   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148   -1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -2.6408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5863   -3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    0.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3851    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0404   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655   -1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9886    3.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    3.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7958    3.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6836   -1.0275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3573   -3.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109    0.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
 22  2  1  1  0  0  0
  2 31  1  0  0  0  0
 26  3  1  6  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  1  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  1  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 39  1  6  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 40  1  6  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  6  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02703

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CC[C@@]2(C)[C@@]([H])(CC[C@@]3(C)[C@@]2([H])[C@H](O)C[C@@]2([H])\C([C@@H](OC(=O)C)C[C@]32C)=C(/CCC=C(C)C)C(O)=O)[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36)/b26-20-/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-/m0/s1

> <INCHI_KEY>
InChIKey=IECPWNUMDGFDKC-MZJAQBGESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
59.7651047711296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
516.345089268

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C31H48O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,5R,6S,7S,10S,11S,13S,14Z,15R,17R)-13-(acetyloxy)-5,17-dihydroxy-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-ylidene]-6-methylhept-5-enoic acid

> <ALOGPS_LOGP>
4.97

> <JCHEM_LOGP>
4.4219138163333325

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
516.7092

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.892605767976843

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.664285160917447

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20031955057054518

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fusidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02703

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fusidic Acid

> <SYNONYMS>
Fucidin acid; Fusidate; Fusidine

> <BRANDS>
Fucidin; Fucidine; Fucithalmic; Fudic; Taksta

> <SALTS>
Fucidate Sodium

$$$$