Mrv1909 05201915052D          

 39 38  0  0  1  0            999 V2000
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   -7.0040   -7.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6772   -8.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -8.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3503   -9.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5338   -8.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0234   -9.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -9.4503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6965  -10.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8800   -9.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697  -10.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469  -10.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572  -11.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737  -11.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006  -11.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6110  -12.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4275  -12.1020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9378  -12.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7544  -12.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2647  -13.2806    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6165  -13.7909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9129  -12.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750  -13.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1019  -14.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185  -14.3413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.7350  -14.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8006  -13.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337  -11.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234  -10.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5296   -9.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8151   -7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986   -7.9770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213   -7.0931    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  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
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 19 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  CHG  2  23  -1  28   1
M  END
> <DATABASE_ID>
DB15259

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H60NO8P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-26-28(36-24-20-18-21-29(31)32)27-38-39(33,34)37-25-22-30(2,3)4/h28H,5-27H2,1-4H3,(H-,31,32,33,34)/t28-/m1/s1

> <INCHI_KEY>
JGGNOCUEWOGWPL-MUUNZHRXSA-N

> <FORMULA>
C29H60NO8P

> <MOLECULAR_WEIGHT>
581.772

> <EXACT_MASS>
581.405654894

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
69.90356012725628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(4-carboxybutoxy)-3-(hexadecyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.6648904911949205

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.385064604866296

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8539717784131164

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8578160971027415

> <JCHEM_POLAR_SURFACE_AREA>
114.35

> <JCHEM_REFRACTIVITY>
167.41029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15259

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VB-201

$$$$