439450
  -OEChem-01032016023D

 53 55  0     1  0  0  0  0  0999 V2000
    1.6165    3.2940   -0.1126 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.2450   -1.9314    1.5144 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.3733    2.2870   -0.3117 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132   -3.0019   -1.0088 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7249   -0.2343   -1.0754 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349    2.4654   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9081    1.9200    1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3609   -0.7903    0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7618    2.1673   -0.2924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8589    3.8318    1.3938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376    4.3659   -1.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -3.0545    0.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2135   -2.6486    2.5337 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5061   -1.4331    2.1587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0138   -2.4205    0.0519 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.7941   -0.7022 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6615    3.1402   -1.6537 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.8466    0.9437 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8451   -2.8429   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2417   -4.5275   -1.5376 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -1.9640   -1.9837 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -0.5048   -0.2413 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8447    0.9936   -0.2978 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0669   -2.4301   -0.0466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9710   -0.1108   -0.1363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7961    2.2316   -0.3311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2162    1.1813    0.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2055    0.8311    0.9844 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7935    0.4069   -0.3528 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5341    0.1205   -0.4579 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1480   -1.1385    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475   -0.1985   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692   -1.8763   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9312   -1.3732   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3797   -1.3776   -0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2373    0.9813   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    1.2008    1.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116   -0.0012    1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.2652   -0.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    0.5066   -1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -1.8729   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -1.6074    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4102    2.2148    2.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9319   -2.4157   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3400    1.8698   -0.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    4.4787    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620   -3.2942    3.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    2.3594   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2223    3.0631   -0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8126    0.5867   -0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801    3.4243   -1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -2.7061   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081   -4.7411   -2.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  2  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  2  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 43  1  0  0  0  0
  8 31  1  0  0  0  0
 10 46  1  0  0  0  0
 13 47  1  0  0  0  0
 15 35  2  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 22 29  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 32  1  0  0  0  0
 23 36  1  0  0  0  0
 23 45  1  0  0  0  0
 24 33  2  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  2  0  0  0  0
 26 36  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 37  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 31 42  1  0  0  0  0
 32 34  2  0  0  0  0
 33 44  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](OP(O)(=O)OP(O)(O)=O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17N5O17P4/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(30-36(26,27)32-34(21,22)23)3(29-9)1-28-35(24,25)31-33(18,19)20/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
BUFLLCUFNHESEH-UUOKFMHZSA-N

> <FORMULA>
C10H17N5O17P4

> <MOLECULAR_WEIGHT>
603.1603

> <EXACT_MASS>
602.956990191

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.029708563943143

> <JCHEM_AVERAGE_POLARIZABILITY>
44.686448654840355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.760669291372514

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-5

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.4785596947549227

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0166417073973983

> <JCHEM_PKA_STRONGEST_BASIC>
15.000000023539435

> <JCHEM_POLAR_SURFACE_AREA>
342.3300000000001

> <JCHEM_REFRACTIVITY>
118.69379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$