168120
  -OEChem-10051720133D

 37 39  0     1  0  0  0  0  0999 V2000
   -3.8336   -2.5895    0.7593 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    1.3947    0.1931 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715   -1.0972    1.0173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -3.3610   -1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   -3.9585    0.1805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241    0.5008    0.5324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    1.9878   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2679    0.2800   -0.0889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    2.4154    1.2338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -0.6987    0.3089 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998    0.2026    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    1.2859   -0.1122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7252    3.2631   -0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    3.1734   -0.2421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -2.2959   -0.8926 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2587   -2.7403   -0.5624 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5997   -1.6988    0.4330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7452   -1.6229    0.3551 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4198   -0.4863   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    0.6355    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0092   -0.9074    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    1.1748    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    2.5425   -0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5448    2.5999   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -1.5395   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785   -2.9110   -1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -2.4615    1.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -1.9920    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404   -0.0142   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.8733   -0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -4.0484   -0.6122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -4.1896    0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    3.2072   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    2.6380   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    4.1685   -0.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    2.6272   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1934    0.5718   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 21  2  0  0  0  0
 11 22  1  0  0  0  0
 12 20  2  0  0  0  0
 12 24  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 23  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03349

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BrN5O7P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
DNPIJKNXFSPNNY-UUOKFMHZSA-N

> <FORMULA>
C10H13BrN5O7P

> <MOLECULAR_WEIGHT>
426.117

> <EXACT_MASS>
424.973596954

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9175748012850657

> <JCHEM_AVERAGE_POLARIZABILITY>
33.011859781704075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-8-bromo-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-2.8647283681597626

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.252214950136688

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2151817313893853

> <JCHEM_PKA_STRONGEST_BASIC>
2.8861535626530572

> <JCHEM_POLAR_SURFACE_AREA>
186.06999999999996

> <JCHEM_REFRACTIVITY>
81.6933

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$