446488
  -OEChem-10051720243D

 37 39  0     1  0  0  0  0  0999 V2000
    5.0074    1.3270   -0.2306 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.1188    0.1291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4747   -2.2206    1.5022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -3.3361    0.4426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    0.6982    0.3001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    1.4078   -1.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0477    0.1026   -0.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    2.6107    0.4305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156    0.1511    0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773    1.2882    1.9062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7645    1.3955    0.6644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6716    0.3084   -1.5178 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6937   -0.7581   -2.3345 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -2.0063    0.1164 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2529   -2.1941   -0.1758 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3798   -0.5296   -0.2392 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8428   -0.9032    0.3778 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1574   -0.5152   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701    0.3232   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5144    0.7492    1.6081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    1.0296    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -0.0433   -1.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    0.9962   -0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8801   -2.6648   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108   -2.2663   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4199   -0.3687   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -0.9533    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134   -0.3580   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9043   -1.3002   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -3.1722    1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211   -3.2332    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418    0.7573    2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075   -0.9898   -3.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.2403   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129    1.2621   -0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5067    1.8258   -2.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0008    0.2602   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 32  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03887

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@]([H])(N2C=NC3=NC=NC(N)=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)14-3-15(5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10+/m1/s1

> <INCHI_KEY>
NVOIXARBSSLBAS-CRKDRTNXSA-N

> <FORMULA>
C10H14N5O7P

> <MOLECULAR_WEIGHT>
347.2212

> <EXACT_MASS>
347.063084339

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9151331345339282

> <JCHEM_AVERAGE_POLARIZABILITY>
29.54140418064901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-5-(6-amino-7H-purin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-3.12

> <JCHEM_LOGP>
-4.446843855879967

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.258439566399982

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2227117087891528

> <JCHEM_PKA_STRONGEST_BASIC>
3.5391043822709687

> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996

> <JCHEM_REFRACTIVITY>
75.68869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$