Mrv1909 11231916052D          

 48 52  0  0  0  0            999 V2000
    4.2654    2.8199    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020    2.0816    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806    2.2285    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8932    0.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9295    2.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9872    1.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    0.6191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    0.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4704    1.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3725    1.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    2.5654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3183    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2858    2.7499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    1.4754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0939    0.7675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -0.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9346   -1.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5407    1.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -0.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -1.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -2.7259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    1.7072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1621    1.0406    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8917    1.4509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6783    0.3723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9640    1.2312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7938    2.0385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7844    1.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1212    1.8967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2234    1.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0407    2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9285    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7152   -1.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4298   -1.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2559    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858    2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1443   -0.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0090    1.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    2.5340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8727   -2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9867   -2.9816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6247    2.5807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443    1.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  1 41  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  6  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  1  0  0  0
  3 16  2  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 30  1  0  0  0  0
  5 32  1  0  0  0  0
 25  6  1  6  0  0  0
 26  7  1  6  0  0  0
 29  8  1  6  0  0  0
 31  9  1  6  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 17 43  2  0  0  0  0
 28 18  1  1  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 37  2  0  0  0  0
 19 38  1  0  0  0  0
 20 35  2  0  0  0  0
 20 40  1  0  0  0  0
 21 36  2  0  0  0  0
 21 42  1  0  0  0  0
 22 39  1  0  0  0  0
 22 42  2  0  0  0  0
 23 39  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 43  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 33  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 34  1  1  0  0  0
 31 32  1  0  0  0  0
 32 35  1  0  0  0  0
 32 44  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 41  2  0  0  0  0
 40 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03070

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=O)C1=C[Se]C(=N1)[C@]1([H])O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N2C=NC3=C(N=CN=C23)N([H])[H])[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N7O14P2Se/c20-15-9-17(23-4-22-15)26(5-24-9)19-13(30)11(28)8(39-19)2-37-42(34,35)40-41(32,33)36-1-7-10(27)12(29)14(38-7)18-25-6(3-43-18)16(21)31/h3-5,7-8,10-14,19,27-30H,1-2H2,(H2,21,31)(H,32,33)(H,34,35)(H2,20,22,23)/t7-,8-,10-,11-,12-,13-,14-,19-/m1/s1

> <INCHI_KEY>
SKNBJMQZTZPCPF-QZTLEVGFSA-N

> <FORMULA>
C19H25N7O14P2Se

> <MOLECULAR_WEIGHT>
716.35

> <EXACT_MASS>
717.009993395

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.84213456298895

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-6.67279562489912

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.2830324398633035

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.85425296055761

> <JCHEM_PKA_STRONGEST_BASIC>
4.93073152605311

> <JCHEM_POLAR_SURFACE_AREA>
327.2699999999999

> <JCHEM_REFRACTIVITY>
145.05219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03070

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Selenazole-4-carboxyamide-adenine dinucleotide

$$$$