447236
  -OEChem-10051720373D

 42 44  0     1  0  0  0  0  0999 V2000
   -5.2249    1.0669   -1.6152 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6605    1.0327   -0.8168 P   0  0  2  0  0  0  0  0  0  0  0  0
    4.5999   -1.5660    0.1921 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6568    1.4903   -0.8364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538    3.7772    0.3739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    3.4473    2.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.6461   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4961   -0.4537   -0.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349    1.8345    0.3557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    1.0745   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -1.9646   -1.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7075   -2.8573    0.5774 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819   -1.1295    1.2389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611    0.2722   -0.4711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524   -1.3795   -0.6510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8044   -0.9533    0.5056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657   -3.3056    0.8339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -4.2121    0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2227    2.4331    0.7189 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8416    2.3502    1.3414 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0689    1.6079   -0.5599 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0595    2.2879    0.1204 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4145    1.6625    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489   -0.8501    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -0.0995   -0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9890   -1.8610   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -3.1278    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.2232    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0032    2.0732    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656    1.4285    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5098    2.1033   -1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    3.2818   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095    0.6341    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572    2.2420    1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    3.7597   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    3.3299    2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4360   -2.4017    1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -4.0821   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004   -5.1228    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    2.7351    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -2.5736   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -3.6549    0.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 35  1  0  0  0  0
  6 20  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  9 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 21  1  0  0  0  0
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 23 33  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04554

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(COP(O)(=O)OP(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/C10H14BrN5O10P2/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(18)5(17)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
KVVVTFSHHQCHNZ-UUOKFMHZSA-N

> <FORMULA>
C10H14BrN5O10P2

> <MOLECULAR_WEIGHT>
506.097

> <EXACT_MASS>
504.939927364

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.429268037441324

> <JCHEM_AVERAGE_POLARIZABILITY>
37.73826682176667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.04

> <JCHEM_LOGP>
-3.0107450514708956

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.187930158363967

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7390315369393758

> <JCHEM_PKA_STRONGEST_BASIC>
3.9333797791848344

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
92.56619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$