Mrv1572001261617162D          

 50 52  0  0  1  0            999 V2000
   -1.4521    4.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1817   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4838    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3541    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3491   -0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    3.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7387    2.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2637    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6078    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753    1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    2.8024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2637    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    1.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4354    0.3220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8348    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8541    1.6274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8348    1.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5492    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    2.3899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1203    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1890    0.6576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1867    2.1123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0231    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1203    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    1.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120    0.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7679    0.8069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6347    2.7254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970    1.8650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1028   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521    3.2149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    1.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    3.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  1  0  0  0  0
 19  4  1  6  0  0  0
 19 12  1  0  0  0  0
 20  5  1  0  0  0  0
 20 13  1  0  0  0  0
 21  6  1  1  0  0  0
 21 18  1  0  0  0  0
 22  7  1  1  0  0  0
 23  8  1  1  0  0  0
 24 14  1  0  0  0  0
 24 15  1  0  0  0  0
 25  9  1  0  0  0  0
 26 16  1  0  0  0  0
 27 24  2  0  0  0  0
 28 19  1  0  0  0  0
 28 22  1  0  0  0  0
 29 20  2  0  0  0  0
 29 27  1  0  0  0  0
 30 22  1  0  0  0  0
 25 30  1  1  0  0  0
 31 21  1  0  0  0  0
 31 25  1  6  0  0  0
 32 27  1  0  0  0  0
 33 10  1  1  0  0  0
 33 17  1  0  0  0  0
 33 23  1  0  0  0  0
 34 11  1  6  0  0  0
 34 18  1  0  0  0  0
 26 34  1  6  0  0  0
 28 35  1  6  0  0  0
 36 29  1  0  0  0  0
 37 30  2  0  0  0  0
 38 32  2  0  0  0  0
 39 32  1  0  0  0  0
 33 40  1  6  0  0  0
 41 23  1  0  0  0  0
 41 26  1  0  0  0  0
 42 31  1  0  0  0  0
 42 34  1  0  0  0  0
 19 43  1  1  0  0  0
 21 44  1  6  0  0  0
 22 45  1  6  0  0  0
 23 46  1  6  0  0  0
 25 47  1  6  0  0  0
 26 48  1  1  0  0  0
 28 49  1  1  0  0  0
 31 50  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11423

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCC1=C(C(O)=O)C(O)=C(C)C=C1)[C@]([H])(O)[C@]([H])(C)C(=O)[C@]([H])(CC)[C@@]1([H])O[C@@](CC)(C[C@]1([H])C)[C@@]1([H])CC[C@](O)(CC)[C@]([H])(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H54O8/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39)/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+/m1/s1

> <INCHI_KEY>
BBMULGJBVDDDNI-OWKLGTHSSA-N

> <FORMULA>
C34H54O8

> <MOLECULAR_WEIGHT>
590.798

> <EXACT_MASS>
590.381868699

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
66.61111519940248

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(3R,4S,5S,7R)-7-[(2S,3S,5S)-5-ethyl-5-[(2R,5R,6S)-5-ethyl-5-hydroxy-6-methyloxan-2-yl]-3-methyloxolan-2-yl]-4-hydroxy-3,5-dimethyl-6-oxononyl]-2-hydroxy-3-methylbenzoic acid

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
7.665259109333331

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.556437654088406

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6407442382114934

> <JCHEM_PKA_STRONGEST_BASIC>
-3.00171022442235

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
162.80230000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lasalocid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11423

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Lasalocid

> <SYNONYMS>
Lasalocid

$$$$