446835
  -OEChem-01202013393D

 35 35  0     1  0  0  0  0  0999 V2000
    2.6701    0.6579    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1942    0.1927   -1.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5775   -1.3220    1.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4310    0.1493   -0.2681 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547   -1.5088    0.2621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824    3.0377    0.3018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154   -2.1534   -0.3687 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.9610   -0.0843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    0.2217   -0.3572 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0219    1.5954   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    0.7723    0.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322   -2.0316   -0.1766 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7107   -0.0271    0.3910 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1699    0.8932   -0.7215 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1545   -0.4988    0.1340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7350    1.3626   -0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1321    0.6680    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4844    0.3247   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -0.7077   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -0.5503    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607    1.8851    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893   -0.9234    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    1.7918   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -1.1232   -0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7064    1.9550    0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167    2.0001   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412   -0.6889   -0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790    1.3466   -0.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2024    1.2392    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0246    0.0545    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8745    0.8024   -2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.6008    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3929    2.3877   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3839   -0.3375   -1.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828    0.9462    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 33  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 35  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
DB04162

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KSKGHNZSCSCHEQ-RPDRRWSUSA-N/SDF?record_type=3d

> <SMILES>
[H]N(C[C@H](O)[C@H](O)[C@H](O)CO)C1=C(C(=O)N([H])C(=O)N1[H])[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1

> <INCHI_KEY>
KSKGHNZSCSCHEQ-RPDRRWSUSA-N

> <FORMULA>
C9H14N4O8

> <MOLECULAR_WEIGHT>
306.2295

> <EXACT_MASS>
306.081163444

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9270565303879438

> <JCHEM_AVERAGE_POLARIZABILITY>
26.74269996192797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-6-{[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.734728538666666

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.427029092237092

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.898327216206102

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974178578288135

> <JCHEM_POLAR_SURFACE_AREA>
194.29

> <JCHEM_REFRACTIVITY>
73.14920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[(2-amino-4-oxo-7,8-dihydro-1H-pteridin-6-yl)methoxy(hydroxy)phosphoryl]oxy(hydroxy)phosphoryl}oxy({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$