Mrv1909 10262014002D          

 29 32  0  0  0  0            999 V2000
    3.9663   -0.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2552   -0.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -1.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5858   -0.9074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8369   -1.7440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2173   -2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -2.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6771   -1.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301   -1.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -0.4950    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -0.9133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0240   -0.4886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7389   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4144   -0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4494    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456    0.8495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    1.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    1.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    2.1847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    2.4132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208    0.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    0.2207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495    0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870    0.8983    0.0000 O   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  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
  1 16  1  1  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  2  0  0  0  0
 26 28  1  0  0  0  0
 14 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03215

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1NP(=O)(OC[C@H]2O[C@](C#N)([C@H](O)[C@@H]2O)C2=CC=C3N2N=CN=C3N)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N6O7P/c1-7-14(24)28-29(25,20-7)26-4-9-11(22)12(23)15(5-16,27-9)10-3-2-8-13(17)18-6-19-21(8)10/h2-3,6-7,9,11-12,22-23H,4H2,1H3,(H,20,25)(H2,17,18,19)/t7-,9+,11+,12+,15-,29?/m0/s1

> <INCHI_KEY>
ANSSRXFRZDJTQQ-NZTPNUEJSA-N

> <FORMULA>
C15H17N6O7P

> <MOLECULAR_WEIGHT>
424.31

> <EXACT_MASS>
424.089633909

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7965833328730724

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49548530692527

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-({[(4S)-4-methyl-2,5-dioxo-1,3,2lambda5-oxazaphospholidin-2-yl]oxy}methyl)oxolane-2-carbonitrile

> <JCHEM_LOGP>
-1.9418085643333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202571088987924

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298152461026302

> <JCHEM_PKA_STRONGEST_BASIC>
0.6479240197049355

> <JCHEM_POLAR_SURFACE_AREA>
194.31999999999996

> <JCHEM_REFRACTIVITY>
106.34129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4-dihydroxy-5-({[(4S)-4-methyl-2,5-dioxo-1,3,2lambda5-oxazaphospholidin-2-yl]oxy}methyl)oxolane-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03215

> <NAME>
Remdesivir cyclic anhydride

$$$$