Mrv1909 11151919352D          

 37 39  0  0  0  0            999 V2000
    0.5389    1.6559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5521    0.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884    2.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460    0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551    2.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    0.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    0.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    1.1721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5935   -2.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    2.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -0.6764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438    3.1072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -1.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -3.1514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506    1.0252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3349    1.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8210    0.6149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3372   -0.0532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8824    1.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120   -1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    1.9497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6286    2.2866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0499    2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9603    1.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0886   -2.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4665    1.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8031    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8031   -1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767    0.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    3.3161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5316   -3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6456   -3.4072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  6  0  0  0
  7 27  2  0  0  0  0
 19  8  1  1  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 20  1  0  0  0  0
  9 32  1  0  0  0  0
 10 22  2  0  0  0  0
 10 23  1  0  0  0  0
 11 27  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  2  0  0  0  0
 12 31  1  0  0  0  0
 25 13  1  1  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 28  1  0  0  0  0
 14 31  2  0  0  0  0
 15 28  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 21 23  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  6  0  0  0
 25 27  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01755

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])[C@@H]([C@@H](C)CC)C(=O)N([H])S(=O)(=O)N([H])C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N=CN=C12)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N8O6S/c1-3-7(2)9(17)15(27)23-31(28,29)22-4-8-11(25)12(26)16(30-8)24-6-21-10-13(18)19-5-20-14(10)24/h5-9,11-12,16,22,25-26H,3-4,17H2,1-2H3,(H,23,27)(H2,18,19,20)/t7-,8+,9-,11+,12+,16+/m0/s1

> <INCHI_KEY>
XVTRBLLRODNOJV-VBJYJYTRSA-N

> <FORMULA>
C16H26N8O6S

> <MOLECULAR_WEIGHT>
458.493

> <EXACT_MASS>
458.169601294

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.010159009154435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-amino-N-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}sulfamoyl)-3-methylpentanamide

> <JCHEM_LOGP>
-3.257660789001304

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.216973118436718

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5702147093810006

> <JCHEM_PKA_STRONGEST_BASIC>
7.986771135653589

> <JCHEM_POLAR_SURFACE_AREA>
220.60000000000005

> <JCHEM_REFRACTIVITY>
107.68870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]-2-phosphonophenoxyacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01755

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[Isoleucinyl]-N'-[adenosyl]-diaminosufone

> <SYNONYMS>
5'-Deoxy-5'-[(L-isoleucylsulfamoyl)amino]adenosine

$$$$