Mrv1909 11151923492D          

 40 43  0  0  0  0            999 V2000
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    3.7774   -0.3485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -1.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3649   -1.6180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6025   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9524   -2.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3955   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -0.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -0.4210    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -1.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794   -0.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -0.4210    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731   -1.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295   -0.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1583   -0.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4439   -1.6585    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7295   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -2.0710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1583   -2.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -1.6585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5874   -2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729   -0.8335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5874    0.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3018   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    0.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8888    0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    2.8961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    1.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3177    0.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8169    1.9135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  1  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  6  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 18 17  1  6  0  0  0
 20 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 26  1  0  0  0  0
 26 24  1  0  0  0  0
 24 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 23  1  1  0  0  0
 24 25  1  6  0  0  0
 26 28  1  1  0  0  0
 28 27  2  0  0  0  0
 28 29  1  0  0  0  0
 40 33  1  0  0  0  0
 40 30  2  0  0  0  0
 32 31  1  0  0  0  0
 31 30  1  0  0  0  0
 39 32  1  0  0  0  0
 32 33  2  0  0  0  0
 36 33  1  0  0  0  0
 36 38  1  0  0  0  0
 38 34  1  0  0  0  0
 34 39  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
  1 31  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04023

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)C(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N5O17P2/c17-16-19-11-4(12(27)20-16)18-2-21(11)13-8(25)5(22)3(35-13)1-34-39(30,31)38-40(32,33)37-15-9(26)6(23)7(24)10(36-15)14(28)29/h2-3,5-10,13,15,22-26H,1H2,(H,28,29)(H,30,31)(H,32,33)(H3,17,19,20,27)/t3-,5-,6+,7+,8-,9+,10+,13-,15-/m1/s1

> <INCHI_KEY>
DNBSDUDYNPJVCN-ZXTXFPBHSA-N

> <FORMULA>
C16H23N5O17P2

> <MOLECULAR_WEIGHT>
619.3246

> <EXACT_MASS>
619.056417359

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.01305815291031

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-4.967309594999999

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.9123368793425857

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7164005662109842

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7320127240313705

> <JCHEM_POLAR_SURFACE_AREA>
344.4999999999999

> <JCHEM_REFRACTIVITY>
118.37869999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04023

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01577

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GDP-alpha-D-mannuronic acid

> <SYNONYMS>
GDP-α-D-mannuronic acid

$$$$