Mrv1909 10262013552D          

 36 39  0  0  0  0            999 V2000
    3.8881   -0.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1770   -0.4056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5076   -0.9075    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7587   -1.7441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1391   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985   -2.4133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519   -1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -0.4951    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3666   -0.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -0.4886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8172   -0.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5265   -0.4920    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.8173   -1.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362   -0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1599   -0.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3712    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2675    0.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5468    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758    2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877    2.4133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7672    0.2208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    1.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1777    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3468    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1718    2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  6  0  0  0
  4  5  1  0  0  0  0
  1  8  1  6  0  0  0
  8  9  3  0  0  0  0
 10 11  1  0  0  0  0
  4 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
  1 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 12 29  1  1  0  0  0
 12 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  CHG  1  17  -1
M  END
> <DATABASE_ID>
DBMET03214

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N[P@](=O)(OC[C@H]1O[C@](C#N)([C@H](O)[C@@H]1O)C1=CC=C2N1N=CN=C2N)OC1=CC=CC=C1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N6O8P/c1-12(20(30)31)26-36(32,35-13-5-3-2-4-6-13)33-9-15-17(28)18(29)21(10-22,34-15)16-8-7-14-19(23)24-11-25-27(14)16/h2-8,11-12,15,17-18,28-29H,9H2,1H3,(H,26,32)(H,30,31)(H2,23,24,25)/p-1/t12-,15+,17+,18+,21-,36-/m0/s1

> <INCHI_KEY>
KVHMVOOJHMVWGH-HSWBFSRUSA-M

> <FORMULA>
C21H22N6O8P

> <MOLECULAR_WEIGHT>
517.415

> <EXACT_MASS>
517.12422227

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7954439094970108

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58150631347892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate

> <JCHEM_LOGP>
-0.27212807000000044

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.535349175375888

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.162477911448393

> <JCHEM_PKA_STRONGEST_BASIC>
0.6465497078641047

> <JCHEM_POLAR_SURFACE_AREA>
217.38

> <JCHEM_REFRACTIVITY>
144.93049999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(S)-[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy(phenoxy)phosphoryl]amino}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03214

> <NAME>
Remdesivir carboxylate

$$$$