Mrv1718005151813592D          

 57 60  0  0  0  0            999 V2000
   -0.5844    3.5037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5913    4.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310    3.9205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    2.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    3.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    2.2707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0118    3.5037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2998    4.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345    1.4441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8430    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    2.6771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7273    3.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    1.0308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8395    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    2.2707    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9646    3.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    0.2077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2998    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273    1.4441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4392    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.2021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0118    1.0308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118    0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7273   -0.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -1.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5864   -1.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432   -1.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -2.2591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8432   -2.2594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1238   -2.6735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2950   -2.6727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268   -3.4933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -2.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.6215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2648    1.0347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5567   -0.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2594    1.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2678   -0.6086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9791   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    1.0383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812    1.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4014    0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701   -1.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    2.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410    3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778    3.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5899   -3.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5870   -4.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -3.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    3.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    4.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  1  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
 11 15  1  0  0  0  0
 11 16  1  1  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 17 21  1  6  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 25 27  2  0  0  0  0
  2  3  1  0  0  0  0
 23 25  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  1  0  0  0
 32 35  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 32 33  1  0  0  0  0
 28 21  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  6  0  0  0
 40 43  1  0  0  0  0
 41 44  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  1  0  0  0
 38 14  1  1  0  0  0
 42 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 36 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 16 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13179

> <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>
LQCLVBQBTUVCEQ-QTFUVMRISA-N

> <FORMULA>
C41H67NO15

> <MOLECULAR_WEIGHT>
813.9684

> <EXACT_MASS>
813.451070479

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
86.0463145338111

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.618772352067946

> <JCHEM_PKA_STRONGEST_BASIC>
7.867024280104128

> <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>
DB13179

> <SECONDARY_ACCESSION_NUMBERS>
DB01361

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Troleandomycin

> <SYNONYMS>
Oleandocetine; Oleandomycin triacetate; Oleandomycin triacetyl ester; Triacetyloleandomycin; Triacetyloleandomycinum; Tribiocillina; Troleandomicina; Troleandomycin; Troleandomycine

> <INTERNATIONAL_BRANDS>
Tao; Triocetin

$$$$