Mrv0541 05041405032D          

 38 41  0  0  1  0            999 V2000
   -2.3119   -5.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -6.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489   -6.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793   -5.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -4.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -4.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -6.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -5.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770   -4.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  1  1  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  1  0  0  0
 18 13  1  0  0  0  0
 19  2  1  0  0  0  0
 19  4  2  0  0  0  0
 20  4  1  0  0  0  0
 20  7  1  0  0  0  0
 21  5  2  0  0  0  0
 21 13  1  0  0  0  0
 22  5  1  0  0  0  0
 22 14  2  0  0  0  0
 23  6  2  0  0  0  0
 23 10  1  0  0  0  0
 24  6  1  0  0  0  0
 24 14  1  0  0  0  0
 15 24  1  1  0  0  0
 11 25  1  6  0  0  0
 12 26  1  6  0  0  0
 27 16  2  0  0  0  0
 30  3  1  0  0  0  0
 31  9  1  0  0  0  0
 31 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  1  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  0  0  0  0
 33 32  1  0  0  0  0
  8 34  1  1  0  0  0
  9 35  1  6  0  0  0
 11 36  1  1  0  0  0
 12 37  1  1  0  0  0
 15 38  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04201

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04201

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Histidyl-Adenosine Monophosphate

$$$$