Mrv0541 09041313282D          

 38 41  0  0  0  0            999 V2000
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    6.5358   -0.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6095   -5.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222   -6.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4839   -6.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648    1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358    1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -4.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -4.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1069   -3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -3.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    0.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4340   -5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6594   -6.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -0.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2949   -4.6130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6822   -5.3415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4704   -4.5842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2449   -6.0411    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6322   -6.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0332   -5.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -4.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721   -7.4403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2503    2.8985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8214   -2.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9648   -0.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321   -3.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067   -5.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0831   -3.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950   -7.4692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4567   -6.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2087   -5.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  5  1  0  0  0  0
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 10  4  2  0  0  0  0
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 31 20  2  0  0  0  0
 21 32  1  1  0  0  0
 22 33  1  6  0  0  0
 23 34  1  6  0  0  0
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 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 26  1  0  0  0  0
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 38 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00105

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2(CCN(CCCC(=O)C3=CC=C(F)C=C3)CC2)C2=CC=C(Cl)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31ClFNO8/c28-18-7-5-17(6-8-18)27(38-26-23(34)21(32)22(33)24(37-26)25(35)36)11-14-30(15-12-27)13-1-2-20(31)16-3-9-19(29)10-4-16/h3-10,21-24,26,32-34H,1-2,11-15H2,(H,35,36)/t21-,22-,23+,24-,26?/m0/s1

> <INCHI_KEY>
ZFNLYKVTHNLKNZ-BFZHNPFYSA-N

> <FORMULA>
C27H31ClFNO8

> <MOLECULAR_WEIGHT>
551.988

> <EXACT_MASS>
551.172222885

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.05422556583718791

> <JCHEM_AVERAGE_POLARIZABILITY>
55.815211247405344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.55

> <JCHEM_LOGP>
-0.5209521547234924

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.226632551568821

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1706615342169417

> <JCHEM_PKA_STRONGEST_BASIC>
8.239147569418018

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
134.87259999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00105

> <NAME>
Haloperidol glucuronide

$$$$