Mrv1909 05201914572D          

 33 36  0  0  0  0            999 V2000
    4.1801   -4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -4.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.8866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -0.5846    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -5.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -6.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -6.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -7.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7980   -8.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4624   -9.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6419   -9.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -9.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7913  -10.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557  -11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9407  -12.0518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6051  -12.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846  -12.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997  -12.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6353  -11.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -8.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926   -7.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -6.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -5.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  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
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 16 32  2  0  0  0  0
 32 33  1  0  0  0  0
 14 33  1  0  0  0  0
M  CHG  2   7   1  12  -1
M  END
> <DATABASE_ID>
DB15183

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB15183

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fosmanogepix

> <SYNONYMS>
[2-amino-3-[3-[[4-(2-pyridyloxymethyl)phenyl]methyl]isoxazol-5-yl]pyridin-1-ium-1-yl]methyl hydrogen phosphate; Fosmanogepix

$$$$