
  Mrv0541 02241201192D          

 27 29  0  0  1  0            999 V2000
   19.1887  -12.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8163  -13.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -12.9192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4695  -11.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5478  -12.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8960  -13.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7461  -12.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1658  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3260  -11.8478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2934  -12.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6831  -14.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0908  -12.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3474  -13.6613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4085  -14.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3870  -13.7826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9487  -12.4129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3210  -12.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0804  -14.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6622  -13.1376    0.0000 Se  0  3  0  0  0  0  0  0  0  0  0  0
   14.9409  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278  -13.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -12.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5088  -11.8894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0733  -12.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7911  -13.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  1  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  CHG  1  19   1
M  END
> <DATABASE_ID>
M2MDB000808

> <DATABASE_NAME>
M2MDB

> <SMILES>
C[Se+](CCC(N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N6O5Se/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t7?,8-,10-,11-,14-,27?/m1/s1

> <INCHI_KEY>
GGJFWMOVUFBSIN-YDBXVIPQSA-O

> <FORMULA>
C15H23N6O5Se

> <MOLECULAR_WEIGHT>
446.34

> <EXACT_MASS>
447.089514704

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60920903710923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-5.070175357145053

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.444250676300225

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5973760856380608

> <JCHEM_PKA_STRONGEST_BASIC>
9.414380781057343

> <JCHEM_POLAR_SURFACE_AREA>
182.63

> <JCHEM_REFRACTIVITY>
103.59399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
se-adenosylselenomethionine

> <JCHEM_VEBER_RULE>
0

$$$$
