65562
  -OEChem-10051719433D

 46 48  0     1  0  0  0  0  0999 V2000
   -1.1275    2.9355   -0.0864 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0327    0.4063    1.1176 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4597   -0.5652   -0.2498 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    1.3599    0.5373 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943    1.3792    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    3.4844   -0.2689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.4636    0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    3.8043    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    2.9661   -1.3324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.2296   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8839    1.2598    2.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.8773    1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -0.4190   -1.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312   -2.1166   -0.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5315   -0.1044    0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.9404    0.6497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3439   -3.1130    1.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8046   -0.6419   -0.9759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850   -2.7339   -1.3814 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921   -4.7755   -0.2741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1847    0.7043   -0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1286    0.4166    0.7169 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4767    1.6211   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4697    2.3314   -0.4345 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2604    2.8528   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.3680   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -2.0241    1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4092   -2.7173    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -3.4045   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1375   -1.4138   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.1921   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5158    0.5485    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    3.1473    0.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9584    1.0179   -2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    2.3267   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7327    2.0420   -1.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594    3.5919   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    0.7712    0.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609   -1.9607    2.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7868   -0.9075   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768   -5.2783    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -5.2527   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    4.7115    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4996    1.4218    3.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837   -0.7461   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7320   -2.8021   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  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
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  2  0  0  0  0
  4 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 25  1  0  0  0  0
  8 43  1  0  0  0  0
 11 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 16 22  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 27  2  0  0  0  0
 17 28  1  0  0  0  0
 18 26  2  0  0  0  0
 18 30  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 20 29  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 24 33  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 29  2  0  0  0  0
 30 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01860

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(COP(O)(=O)OP(O)(=O)OP(O)(O)=O)C[C@@]([H])(O)[C@@]([H])(O1)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1

> <INCHI_KEY>
NLIHPCYXRYQPSD-BAJZRUMYSA-N

> <FORMULA>
C10H16N5O12P3

> <MOLECULAR_WEIGHT>
491.1816

> <EXACT_MASS>
491.000830537

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.4233179856147617

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0396239929246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-4.6686429507271425

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.5482013009334996

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8997313130061909

> <JCHEM_PKA_STRONGEST_BASIC>
4.930871082918321

> <JCHEM_POLAR_SURFACE_AREA>
258.8999999999999

> <JCHEM_REFRACTIVITY>
94.71719999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$