449108
  -OEChem-12201913053D

 50 52  0     1  0  0  0  0  0999 V2000
    3.8868   -1.2710   -1.3384 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.2836    1.6641   -0.1311 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1954    2.2075    1.8825 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668   -1.3029    0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -4.0437    1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -3.3817    0.0855 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -1.5332   -0.2163 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0721   -0.5132   -2.5117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -2.4797   -1.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    1.2933    0.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093    2.1479   -1.4004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1929    2.9687   -2.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    2.6254    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904    2.8762    0.8075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2618    1.1307    2.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    3.1772    2.7878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.3475   -0.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.1030    0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648    1.3374   -1.6624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2526    1.6815   -0.4224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2194    0.3030    1.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.6236    0.5698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3778   -2.8216   -0.0989 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8258   -2.5847    0.7373 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2395   -1.4776    0.5997 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7721   -2.5273   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711    0.2172   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    0.3699   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9767    1.2392   -1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    0.0488   -0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1659    2.0459   -1.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667    0.6770    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -4.5157    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -2.7279   -1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -2.7301    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7609   -1.4572    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354   -2.2642   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2686   -3.4924   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -4.5123    2.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -4.2823   -0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    0.1433   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0286   -0.8647    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -0.3782    0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6806    0.2532   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4694   -1.0324   -3.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415   -0.4701    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1071    0.7917    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    3.0327   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    3.6503    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426    1.4454    3.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  2  0  0  0  0
  2 30  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  1  0  0  0  0
  5 39  1  0  0  0  0
  6 23  1  0  0  0  0
  6 40  1  0  0  0  0
  7 26  1  0  0  0  0
  8 45  1  0  0  0  0
 11 48  1  0  0  0  0
 12 31  2  0  0  0  0
 14 49  1  0  0  0  0
 15 50  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 27  1  0  0  0  0
 18 32  1  0  0  0  0
 18 42  1  0  0  0  0
 19 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  2  0  0  0  0
 21 32  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 29  2  0  0  0  0
 28 41  1  0  0  0  0
 29 31  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03532

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N(C=N2)[C@@H]1O[C@H](COP(O)(=O)CP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N5O13P3/c12-11-14-8-5(9(19)15-11)13-2-16(8)10-7(18)6(17)4(28-10)1-27-30(20,21)3-31(22,23)29-32(24,25)26/h2,4,6-7,10,17-18H,1,3H2,(H,20,21)(H,22,23)(H2,24,25,26)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
GXTIEXDFEKYVGY-KQYNXXCUSA-N

> <FORMULA>
C11H18N5O13P3

> <MOLECULAR_WEIGHT>
521.2076

> <EXACT_MASS>
521.011395223

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.3303536175975372

> <JCHEM_AVERAGE_POLARIZABILITY>
40.64189086423172

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)methyl](hydroxy)phosphoryl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-0.93

> <JCHEM_LOGP>
-4.045762984629011

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.8528633061164221

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.00393978012929

> <JCHEM_PKA_STRONGEST_BASIC>
2.5235904097396906

> <JCHEM_POLAR_SURFACE_AREA>
285.58

> <JCHEM_REFRACTIVITY>
99.16009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

$$$$