Mrv1902 04091903502D          

 58 60  0  0  0  0            999 V2000
   -2.0168    2.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668    4.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418    2.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6043    1.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7793    4.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    4.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8707    4.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626    5.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    5.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2718    5.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432    4.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168   -0.1972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8418   -0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919   -0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2543    1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7529   -1.2579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6096   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354   -1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7122   -1.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765   -1.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -2.6662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4178   -3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337   -4.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -5.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -5.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3003   -4.6611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7129   -3.9467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7949   -3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -1.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322   -0.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871   -1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -5.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -0.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149   -2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983   -3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -5.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6714   -2.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 22  1  6  0  0  0
 19 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 26 30  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
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 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 37 51  1  0  0  0  0
 52 53  1  0  0  0  0
 45 52  1  0  0  0  0
 54 55  1  0  0  0  0
 33 54  1  6  0  0  0
 40 56  1  1  0  0  0
 28 32  1  0  0  0  0
 27 57  1  1  0  0  0
 16 26  1  0  0  0  0
 16 58  1  1  0  0  0
 18  6  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06734

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1\C=C/C=C(C)\C[C@H](C)[C@H](O)[C@H](C)\C=C(\C)/C=C(OC)\C(=O)OC1[C@@H](C)[C@@H](O)[C@H](C)[C@@]1(O)C[C@@H](OC(=O)\C=C\C(=O)NC2=C(O)CCC2=O)[C@H](C)[C@H](O1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12-,18-17+,24-13-,25-20-,34-21+/t26-,27+,28-,29-,30-,33-,35+,39-,40+,41+,42?,44+/m0/s1

> <INCHI_KEY>
KFUFLYSBMNNJTF-MZYUNMTESA-N

> <FORMULA>
C44H65NO13

> <MOLECULAR_WEIGHT>
815.998

> <EXACT_MASS>
815.445591157

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
87.47272850148332

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4R,5S,6R)-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(3S,4Z,6Z,9S,10S,11R,12Z,14E)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-(propan-2-yl)oxan-4-yl (2E)-3-[(2-hydroxy-5-oxocyclopent-1-en-1-yl)carbamoyl]prop-2-enoate

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.039461505

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.687781440361107

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.930983871250228

> <JCHEM_PKA_STRONGEST_BASIC>
-0.734394017276055

> <JCHEM_POLAR_SURFACE_AREA>
207.38

> <JCHEM_REFRACTIVITY>
222.85400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-3-fluoro-2,4,5-trihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bafilomycin B1

> <SYNONYMS>
Setamycin

$$$$