Mrv1718012121822342D          

 64 67  0  0  0  0            999 V2000
    3.2150   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9294   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439   -1.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6439   -0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9294    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9294    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7860   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0715   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0715   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3571    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715    1.0312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0715    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7860    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7863    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2149    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3586   -0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3586   -1.0311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6441   -1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9297   -1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0731   -1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0731    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442   -2.2686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    2.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3586    2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6440    2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6439    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3585    1.0312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3586    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7876    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2316    2.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3587   -2.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  4  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  1  0  0  0
 12 51  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 22 25  2  0  0  0  0
 15 26  1  6  0  0  0
 17 27  1  0  0  0  0
 23 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  0  0  0  0
 14 31  1  6  0  0  0
 30 32  1  0  0  0  0
 19 33  1  0  0  0  0
  5 34  1  1  0  0  0
 27 32  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  6  0  0  0
 36 37  1  0  0  0  0
 17 38  2  0  0  0  0
 30 39  1  1  0  0  0
 35 40  2  0  0  0  0
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 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
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 45 46  1  0  0  0  0
 44 47  1  6  0  0  0
 43 48  1  6  0  0  0
 42 49  1  1  0  0  0
 45 50  1  6  0  0  0
  2 51  1  6  0  0  0
 46 52  1  1  0  0  0
 58 34  1  1  0  0  0
 53 54  1  0  0  0  0
 53 58  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 55 59  1  1  0  0  0
 54 60  1  6  0  0  0
 56 61  1  1  0  0  0
 56 62  1  6  0  0  0
 50 63  1  0  0  0  0
 47 64  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11475

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1

> <INCHI_KEY>
WBPYTXDJUQJLPQ-VMXQISHHSA-N

> <FORMULA>
C46H77NO17

> <MOLECULAR_WEIGHT>
916.1001

> <EXACT_MASS>
915.519150043

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
98.12366767048401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-{[(2R,3R,4R,5S,6R)-5-{[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy}-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy}-16-ethyl-4-hydroxy-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
2.315907304000004

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.953255027441845

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.449677845273271

> <JCHEM_PKA_STRONGEST_BASIC>
7.195317495626878

> <JCHEM_POLAR_SURFACE_AREA>
238.6699999999999

> <JCHEM_REFRACTIVITY>
232.20710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tylosin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11475

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tylosin

> <SYNONYMS>
Tilosina; Tylocine; Tylosin; Tylosin A; Tylosine; Tylosinum

> <INTERNATIONAL_BRANDS>
Tylan

> <SALTS>
Tylosin phosphate; Tylosin tartrate

$$$$