Mrv1909 03022018092D          

 25 27  0  0  0  0            999 V2000
    1.4765    0.4384    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0617    1.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.6310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6801   -0.1667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8877   -0.2738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5271    1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2848    0.7115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6173    1.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6336    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8888    0.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   -0.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7594    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422    0.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.8526    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.4737   -0.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -0.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192    1.7389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    1.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -0.2581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.5006    0.7936    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  1  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  8 11  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
  7 14  1  0  0  0  0
  1 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  1  6  0  0  0
  4 19  1  6  0  0  0
  3 20  1  6  0  0  0
 20 21  3  0  0  0  0
 11 22  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  1  0  0  0
 17 25  1  0  0  0  0
M  CHG  2  24  -1  25  -1
M  END
> <DATABASE_ID>
DBMET03036

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=NN2C1=CC=C2[C@@]1(O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N5O7P/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(24-12)3-23-25(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H2,14,15,16)(H2,20,21,22)/p-2/t7-,9-,10-,12+/m1/s1

> <INCHI_KEY>
ZBHOHJWLOOFLMW-LTGWCKQJSA-L

> <FORMULA>
C12H12N5O7P

> <MOLECULAR_WEIGHT>
369.231

> <EXACT_MASS>
369.048531904

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9183228212327392

> <JCHEM_AVERAGE_POLARIZABILITY>
31.501539264916453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl phosphate

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-2.3629654189586984

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250168042983685

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3265057277969547

> <JCHEM_PKA_STRONGEST_BASIC>
0.545763985830578

> <JCHEM_POLAR_SURFACE_AREA>
202.11

> <JCHEM_REFRACTIVITY>
90.57949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03036

> <NAME>
Remdesivir Nucleoside Monophosphate

$$$$