44123754
  -OEChem-05201910573D

 54 57  0     1  0  0  0  0  0999 V2000
    4.2222    4.2592   -0.1942 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.5649   -2.4093   -1.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    2.7931    0.4584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8830    0.4989   -0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    3.8056   -1.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.8341   -0.7871 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4062    5.0611    0.7962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577    0.5424    0.2665 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4113   -3.1452   -1.6569 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1700    0.4889   -1.0326 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0139    1.0083    0.6369 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -4.0847   -0.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349   -1.4150    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370   -3.2219   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612   -3.3310   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758   -2.1748   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0696   -0.1278   -0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6157   -2.7409    0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   -1.9873    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352   -2.7064    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -2.9469   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9073   -1.6413    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.0155    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4053    1.9009   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678   -1.2680    1.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0703   -1.9160    1.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6092   -2.1566   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.7938    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920    1.4169    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113    2.6911   -0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    3.6049   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0009    1.9239    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9190    3.2219    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -4.7811    0.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5445   -4.7293   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4196   -2.7290    1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -2.9940    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2936   -2.9155    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -3.3404   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9036    0.6206    1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787    1.9326   -1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4390    2.1894   -0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5853   -1.7025    2.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2887   -1.5199    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2533   -1.9475   -1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9725   -1.2689   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3557   -0.7175    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6181   -0.1010   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3063    1.4454   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7922    2.9742   -1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6462    4.6136   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8007    4.5053   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8920    1.5754    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7407    3.9174    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 52  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
 10 17  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 29  1  0  0  0  0
 11 32  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  2  0  0  0  0
 21 39  1  0  0  0  0
 22 26  2  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 33  2  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <DATABASE_ID>
DB15183

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JQONJQKKVAHONF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NC1=C(C=CC=[N+]1COP(O)([O-])=O)C1=CC(CC2=CC=C(COC3=NC=CC=C3)C=C2)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N4O6P/c23-22-19(4-3-11-26(22)15-31-33(27,28)29)20-13-18(25-32-20)12-16-6-8-17(9-7-16)14-30-21-5-1-2-10-24-21/h1-11,13,23H,12,14-15H2,(H2,27,28,29)

> <INCHI_KEY>
JQONJQKKVAHONF-UHFFFAOYSA-N

> <FORMULA>
C22H21N4O6P

> <MOLECULAR_WEIGHT>
468.406

> <EXACT_MASS>
468.11987141

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.34823023867676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-[(hydrogen phosphonatooxy)methyl]-3-[3-({4-[(pyridin-2-yloxy)methyl]phenyl}methyl)-1,2-oxazol-5-yl]pyridin-1-ium

> <ALOGPS_LOGP>
1.13

> <JCHEM_LOGP>
-4.19185364535706

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.898301370647092

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4363381563621757

> <JCHEM_PKA_STRONGEST_BASIC>
3.867739922601556

> <JCHEM_POLAR_SURFACE_AREA>
147.64

> <JCHEM_REFRACTIVITY>
119.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 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

$$$$