Mrv1902 03111922452D          

 23 24  0  0  0  0            999 V2000
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   -2.8651   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1541    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    0.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651   -0.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5762   -1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1540   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0209   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6901    1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319    1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 15 17  1  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  4  1  0  0  0  0
  9 22  2  0  0  0  0
 11 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11478

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CCC[C@H](O)CCCCCC2=CC(O)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h10-12,14,19-21H,2-9H2,1H3/t12-,14+/m0/s1

> <INCHI_KEY>
DWTTZBARDOXEAM-GXTWGEPZSA-N

> <FORMULA>
C18H26O5

> <MOLECULAR_WEIGHT>
322.401

> <EXACT_MASS>
322.178023937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.71991066165405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,7R)-7,14,16-trihydroxy-3-methyl-3,4,5,6,7,8,9,10,11,12-decahydro-1H-2-benzoxacyclotetradecin-1-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
4.4458864606666655

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.533984116672944

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.677321911758112

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2748463853225807

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
88.251

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11478

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Zeranol

> <SYNONYMS>
alpha-Zeranol; Zeranol; Zeranolum; α-zeranol

> <INTERNATIONAL_BRANDS>
Ralabol

$$$$