5288509
  -OEChem-10051723573D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.4589    2.3553    0.8378 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8636    2.7132    0.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8542    2.3364   -2.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    4.7148   -1.3693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9349    2.9489    0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232    0.7658    0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    2.8361   -0.3785 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.0057    2.5789    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2748    0.0067    0.4869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277    0.7309    0.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5685   -1.3244    1.0109 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371    0.4730    0.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.7912    0.7738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4430   -2.6325    0.3420 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6686   -3.4839    1.4250 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -3.6125   -0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1174   -5.0573   -1.7430 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    2.3283   -1.5185 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9624    3.6667   -1.5060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9708    2.1294   -0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1381    3.5845   -0.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2483    2.9967   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.0300    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -0.1250    0.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285   -1.2417    0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514   -2.1698    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117   -1.5548    0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4986   -1.6802   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4402   -0.5123    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697   -0.2008    0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -3.0378   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8634   -3.9478   -2.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -4.8233   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    1.5502   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    3.8593   -2.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.6520    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    4.5537    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8136    3.6187   -1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1877    1.9776   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.4677   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    5.5524   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.1725    0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -1.7406    1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -1.4466   -1.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -0.9281   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751   -0.2440    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0829   -2.5588    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0156   -2.5825   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -3.5713    0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4290   -4.1403    1.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150   -3.7695    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -3.2159    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3711   -3.8626   -3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205   -5.4796    0.0428 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 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 40  1  0  0  0  0
  4 19  1  0  0  0  0
  4 41  1  0  0  0  0
  5 22  1  0  0  0  0
  6 30  1  0  0  0  0
  9 30  2  0  0  0  0
 10 20  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 23  2  0  0  0  0
 12 29  1  0  0  0  0
 13 26  1  0  0  0  0
 13 29  2  0  0  0  0
 14 27  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 26  1  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 16 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 52  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 43  1  0  0  0  0
 28 31  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
 31 32  2  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  CHG  2   7  -1  14   1
M  END
> <DATABASE_ID>
DB04201

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC1=CN=CN1)C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N8O8P/c17-8(1-7-2-19-4-20-7)16(27)32-33(28,29)30-3-9-11(25)12(26)15(31-9)24-6-23-10-13(18)21-5-22-14(10)24/h2,4-6,8-9,11-12,15,25-26H,1,3,17H2,(H,19,20)(H,28,29)(H2,18,21,22)/t8-,9+,11+,12+,15+/m0/s1

> <INCHI_KEY>
XTFBSLZFYLGYAT-OPYVMVOTSA-N

> <FORMULA>
C16H21N8O8P

> <MOLECULAR_WEIGHT>
484.3605

> <EXACT_MASS>
484.1219962

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.19639418208305984

> <JCHEM_AVERAGE_POLARIZABILITY>
43.717234014799324

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.08

> <JCHEM_LOGP>
-4.640080453710842

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.42949161668571

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7699371888149138

> <JCHEM_PKA_STRONGEST_BASIC>
7.164218697632841

> <JCHEM_POLAR_SURFACE_AREA>
246.83999999999992

> <JCHEM_REFRACTIVITY>
108.63529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$