Mrv0541 09031313462D          

 38 41  0  0  0  0            999 V2000
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    9.5136   -3.4100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -6.7100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597   -3.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5416   -3.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -1.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421   -3.7407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2490   -5.0724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280   -1.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -3.4100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0847   -2.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9097   -3.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -5.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -4.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0847   -5.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280   -2.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5136   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7792   -4.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    0.3025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2268   -0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2268   -0.9350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9413   -1.3475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5123    0.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5123   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412   -2.1725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2268    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    1.5400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3702   -1.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 22  1  0  0  0  0
 10  4  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  6 15  2  0  0  0  0
  6 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 21  2  0  0  0  0
  8 25  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
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 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  1  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 14 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 29 32  1  6  0  0  0
 30 33  1  1  0  0  0
 31 34  1  6  0  0  0
 28 35  1  1  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 26 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01184

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]1C(OC[C@@H](C2=NC=NC=C2F)[C@](O)(CN2C=NC=N2)C2=C(F)C=C(F)C=C2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22F3N5O8/c23-10-1-2-11(13(24)3-10)22(36,6-30-9-27-8-29-30)12(15-14(25)4-26-7-28-15)5-37-21-18(33)16(31)17(32)19(38-21)20(34)35/h1-4,7-9,12,16-19,21,31-33,36H,5-6H2,(H,34,35)/t12-,16-,17-,18+,19-,21?,22-/m0/s1

> <INCHI_KEY>
RTNOBOYTQNLUHP-ORKWUBDLSA-N

> <FORMULA>
C22H22F3N5O8

> <MOLECULAR_WEIGHT>
541.434

> <EXACT_MASS>
541.14204732

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999181718763339

> <JCHEM_AVERAGE_POLARIZABILITY>
46.685524641781484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2R)-3-(2,4-difluorophenyl)-2-(5-fluoropyrimidin-4-yl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-1.2299829504069362

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.081023608260486

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.973859509811478

> <JCHEM_PKA_STRONGEST_BASIC>
1.959886592700573

> <JCHEM_POLAR_SURFACE_AREA>
193.17

> <JCHEM_REFRACTIVITY>
129.33339999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01184

> <NAME>
4-Hydroxyvoriconazole 4-O-glucuronide

$$$$