1321
  Mrv0541 02231215232D          

 58 60  0  0  1  0            999 V2000
    5.9370    2.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    1.9451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4450   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    1.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396   -3.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4469   -0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4231   -0.6476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0429   -1.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7826    1.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    3.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.3575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6515    1.9451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804    1.9450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0805    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2075   -0.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7935    1.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    1.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6240   -0.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    0.7075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0325   -0.0070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8376   -1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4251   -2.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8271   -0.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6158    0.5764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3810    2.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1396   -2.5142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4127    0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6324   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6262   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9856    1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5685   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0065   -1.2309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7721    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2830   -2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9975   -2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8035   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18  1  1  1  0  0  0
 24  1  1  6  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21  3  1  6  0  0  0
 22  3  1  6  0  0  0
  4 24  1  0  0  0  0
  4 28  1  0  0  0  0
 19  5  1  1  0  0  0
 23  6  1  6  0  0  0
 27  7  1  6  0  0  0
  7 43  1  0  0  0  0
 29  8  1  6  0  0  0
  8 45  1  0  0  0  0
 34  9  1  6  0  0  0
  9 48  1  0  0  0  0
 39 10  1  6  0  0  0
 11 42  2  0  0  0  0
 12 46  1  0  0  0  0
 12 51  1  0  0  0  0
 13 43  2  0  0  0  0
 14 46  2  0  0  0  0
 15 48  2  0  0  0  0
 17 16  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 31  1  6  0  0  0
 22 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  1  0  0  0  0
 25 30  1  0  0  0  0
 25 33  1  6  0  0  0
 27 28  1  0  0  0  0
 28 38  1  1  0  0  0
 29 34  1  0  0  0  0
 30 32  1  0  0  0  0
 32 39  1  0  0  0  0
 32 41  1  6  0  0  0
 33 42  1  0  0  0  0
 34 40  1  0  0  0  0
 39 44  1  0  0  0  0
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 43 47  1  0  0  0  0
 44 50  2  0  0  0  0
 47 49  1  0  0  0  0
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 49 53  1  0  0  0  0
 49 54  1  0  0  0  0
 50 56  1  0  0  0  0
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 51 58  1  6  0  0  0
 55 57  1  0  0  0  0
 56 57  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01321

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1[C@H](OC(=O)C)CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(=O)CC(C)C)[C@](C)(O)C2)[C@H](N(C)C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H69NO15/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45/h12-14,16,18,23-27,29-31,34-41,46,49-50H,15,17,19-22H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1

> <INCHI_KEY>
InChIKey=XJSFLOJWULLJQS-NGVXBBESSA-N

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
87.9124512169313

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
827.466720543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C42H69NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(4R,5S,6S,7R,9R,10R,11E,13E,16R)-4-(acetyloxy)-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.2163761246666676

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
827.995

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.50376924800512

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.668262250875994

> <JCHEM_PKA_STRONGEST_BASIC>
7.895227495034379

> <JCHEM_POLAR_SURFACE_AREA>
206.05

> <JCHEM_REFRACTIVITY>
211.03350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
josamycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01321

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Josamycin

> <SYNONYMS>
Josamicina; Josamycine; Josamycinum

$$$$