Mrv2304 09212322282D          

 36 39  0  0  1  0            999 V2000
    4.0140    1.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6115    2.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8664    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    3.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9464    2.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4388   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 22  2  0  0  0  0
 12 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18409

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCCO1)C1=C2NC(NC(=O)NCC)=NC2=CC(=C1F)C1=CN=C(N=C1)C(C)(C)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26FN6O6P/c1-4-23-20(29)28-19-26-13-8-12(16(22)15(17(13)27-19)14-6-5-7-33-14)11-9-24-18(25-10-11)21(2,3)34-35(30,31)32/h8-10,14H,4-7H2,1-3H3,(H2,30,31,32)(H3,23,26,27,28,29)/t14-/m1/s1

> <INCHI_KEY>
COTQDURISRILOR-CQSZACIVSA-N

> <FORMULA>
C21H26FN6O6P

> <MOLECULAR_WEIGHT>
508.447

> <EXACT_MASS>
508.163547742

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3590912457006088

> <JCHEM_AVERAGE_POLARIZABILITY>
50.68221830015142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[2-(5-{2-[(ethylcarbamoyl)amino]-6-fluoro-7-[(2R)-oxolan-2-yl]-1H-1,3-benzodiazol-5-yl}pyrimidin-2-yl)propan-2-yl]oxy}phosphonic acid

> <JCHEM_LOGP>
0.9291470073211124

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423018777345594

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3808519529276826

> <JCHEM_PKA_STRONGEST_BASIC>
2.402808894831226

> <JCHEM_POLAR_SURFACE_AREA>
171.57999999999998

> <JCHEM_REFRACTIVITY>
124.82869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[2-(5-{2-[(ethylcarbamoyl)amino]-6-fluoro-7-[(2R)-oxolan-2-yl]-1H-1,3-benzodiazol-5-yl}pyrimidin-2-yl)propan-2-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18409

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fobrepodacin

> <SYNONYMS>
N-ethyl-n'-(6-fluoro-5-(2-(1-methyl-1-(phosphonooxy)ethyl)-5-pyrimidinyl)-7-((2r)-tetrahydro-2-furanyl)-1h-benzimidazol-2-yl)urea; SPR-720 FREE ACID; Urea, n-ethyl-n'-(6-fluoro-5-(2-(1-methyl-1-(phosphonooxy)ethyl)-5-pyrimidinyl)-7-((2r)-tetrahydro-2-furanyl)-1h-benzimidazol-2-yl)-; Vxc-486 phosphate

> <SALTS>
Fobrepodacin sodium

$$$$