1361
  Mrv0541 02231215242D          

 57 60  0  0  1  0            999 V2000
    5.5245   -2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6515   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.0313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3495   -2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7949   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949   -3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0804   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.0938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659    1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2225   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0804    3.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  6  0  0  0
  1 21  1  0  0  0  0
 20  2  1  1  0  0  0
 29  2  1  1  0  0  0
 24  3  1  1  0  0  0
 38  3  1  6  0  0  0
  4 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  2  0  0  0  0
 27  6  1  1  0  0  0
  6 50  1  0  0  0  0
  7 35  1  0  0  0  0
  7 39  1  0  0  0  0
 32  8  1  6  0  0  0
  8 52  1  0  0  0  0
  9 38  1  0  0  0  0
  9 45  1  0  0  0  0
 10 39  2  0  0  0  0
 43 11  1  1  0  0  0
 11 54  1  0  0  0  0
 44 12  1  6  0  0  0
 12 56  1  0  0  0  0
 13 50  2  0  0  0  0
 14 52  2  0  0  0  0
 15 56  2  0  0  0  0
 33 16  1  1  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  6  0  0  0
 20 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 30  1  6  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 34  1  6  0  0  0
 27 31  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  1  0  0  0
 29 32  1  0  0  0  0
 31 35  1  0  0  0  0
 31 41  1  1  0  0  0
 32 33  1  0  0  0  0
 33 36  1  0  0  0  0
 35 46  1  6  0  0  0
 36 37  1  0  0  0  0
 37 47  1  1  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 51  1  1  0  0  0
 50 53  1  0  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01361

> <DATABASE_NAME>
drugbank

> <SMILES>
CO[C@H]1C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3OC(C)=O)N(C)C)[C@@H](C)C[C@@]3(CO3)C(=O)[C@H](C)[C@@H](OC(C)=O)[C@@H](C)[C@@H](C)OC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C41H67NO15/c1-19-17-41(18-49-41)38(46)23(5)34(53-27(9)43)21(3)25(7)52-39(47)24(6)35(56-32-16-31(48-14)36(26(8)51-32)54-28(10)44)22(4)33(19)57-40-37(55-29(11)45)30(42(12)13)15-20(2)50-40/h19-26,30-37,40H,15-18H2,1-14H3/t19-,20+,21-,22+,23+,24+,25+,26-,30-,31-,32-,33-,34-,35-,36-,37+,40-,41+/m0/s1

> <INCHI_KEY>
InChIKey=LQCLVBQBTUVCEQ-QTFUVMRISA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
86.07541324039954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
813.451070479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C41H67NO15

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5R,6S,7S,8R,11R,12S,13R,14S,15S)-14-{[(2S,3R,4S,6R)-3-(acetyloxy)-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-12-{[(2R,4S,5S,6S)-5-(acetyloxy)-4-methoxy-6-methyloxan-2-yl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadecan-6-yl acetate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.298514644666666

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
813.9684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.753065354218315

> <JCHEM_PKA_STRONGEST_BASIC>
7.867024279540295

> <JCHEM_POLAR_SURFACE_AREA>
184.19

> <JCHEM_REFRACTIVITY>
201.14699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
troleandomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01361

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Troleandomycin

> <BRANDS>
Tao

$$$$