Mrv1909 03042003472D          

 53 56  0  0  0  0            999 V2000
   -4.3921   -0.8201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3921   -1.6451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6884   -2.0583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9658   -1.6512    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9658   -0.8263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2557   -0.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5328   -0.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5328    0.8248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8144    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8144    2.0624    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0960    2.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3452   -0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -0.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6522    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1313    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7183   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682   -1.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7728   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -1.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3499   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0774   -1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -1.2467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5048   -1.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912   -0.4217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0821   -0.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6362   -0.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709    1.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0960    3.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694    0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    1.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1313    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4281    2.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    2.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6759   -0.4037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9658   -0.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603   -2.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884   -2.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109   -3.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1153   -2.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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
  7  6  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32  7  1  0  0  0  0
 28 34  2  0  0  0  0
 14 35  1  0  0  0  0
 11 36  2  0  0  0  0
 10 37  1  1  0  0  0
  8 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  0  0  0  0
 40 45  1  0  0  0  0
  5 46  1  0  0  0  0
  1 46  1  0  0  0  0
  5 47  1  6  0  0  0
  4 48  1  6  0  0  0
  3 49  1  1  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
  2 52  1  6  0  0  0
  1 53  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11470

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O[C@H]2[C@@H](CCN3CCCCC3)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@H](CN3CCCCC3)[C@@H](CC)OC(=O)C[C@@H](O)[C@@H]2C)O[C@H](C)[C@@H](O)[C@@H]([C@H]1O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H71N3O8/c1-8-35-32(26-44-20-13-10-14-21-44)23-27(2)15-16-33(45)28(3)24-31(17-22-43-18-11-9-12-19-43)40(29(4)34(46)25-36(47)51-35)52-41-39(49)37(42(6)7)38(48)30(5)50-41/h15-16,23,28-32,34-35,37-41,46,48-49H,8-14,17-22,24-26H2,1-7H3/b16-15+,27-23+/t28-,29+,30-,31+,32-,34-,35-,37+,38-,39-,40-,41+/m1/s1

> <INCHI_KEY>
HNDXPZPJZGTJLJ-UEJFNEDBSA-N

> <FORMULA>
C41H71N3O8

> <MOLECULAR_WEIGHT>
734.032

> <EXACT_MASS>
733.524116258

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.968161823501977

> <JCHEM_AVERAGE_POLARIZABILITY>
83.57813214558502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.456695655999998

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
13.642407218836109

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.675630198967678

> <JCHEM_PKA_STRONGEST_BASIC>
10.05113335436811

> <JCHEM_POLAR_SURFACE_AREA>
132.24

> <JCHEM_REFRACTIVITY>
206.76430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11470

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Tildipirosin

> <SYNONYMS>
Tildipirosin; Tildipirosina; Tildipirosine; Tildipirosinum

> <INTERNATIONAL_BRANDS>
Zuprevo

$$$$