Mrv1533007301515452D          

 32 31  0  0  0  0            999 V2000
   -2.8579    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2211    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3184    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9355    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  3  1  0  0  0  0
 17 23  1  0  0  0  0
 24 30  1  0  0  0  0
 31  6  1  0  0  0  0
  7  2  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14  3  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  STY  4   1 SUP   2 SUP   3 SUP   4 SUP
M  SAL   1  8   2   7   8   9  10  11  12  13
M  SBL   1  2   1   2
M  SMT   1 Asn
M  SAP   1  3   2   1 Al  12   3 Br  10   0 Cx
M  SCL   1 AA
M  SAL   2  6   3  14  15  16  17  18
M  SBL   2  2   2   3
M  SMT   2 Sec
M  SAP   2  3   3  12 Al  17  23 Br  16   0 Cx
M  SCL   2 AA
M  SAL   3  8   4  19  20  21  22  23  24  25
M  SBL   3  2   3   4
M  SMT   3 Leu
M  SAP   3  2  23  17 Al  24  30 Br
M  SCL   3 AA
M  SAL   4  8   5  26  27  28  29  30  31  32
M  SBL   4  2   4   5
M  SMT   4 Leu
M  SAP   4  2  30  24 Al  31   6 Br
M  SCL   4 AA
M  END
> <DATABASE_ID>
CHEM022289

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]N[C@@H](CC(N)=O)C(=O)N[C@@H](C[SeH])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N5O6Se/c1-9(2)5-12(17(27)23-13(19(29)30)6-10(3)4)22-18(28)14(8-31)24-16(26)11(20)7-15(21)25/h9-14,31H,5-8,20H2,1-4H3,(H2,21,25)(H,22,28)(H,23,27)(H,24,26)(H,29,30)/t11-,12-,13-,14-/m0/s1

> <INCHI_KEY>
VOSSYQZSALYRPE-XUXIUFHCSA-N

> <FORMULA>
C19H35N5O6Se

> <MOLECULAR_WEIGHT>
508.489

> <EXACT_MASS>
509.175256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56188570509128

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <ALOGPS_LOGP>
-2.66

> <JCHEM_LOGP>
-4.731786364194899

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.955233463283287

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3735254043372915

> <JCHEM_PKA_STRONGEST_BASIC>
7.045334936423273

> <JCHEM_POLAR_SURFACE_AREA>
193.70999999999998

> <JCHEM_REFRACTIVITY>
120.54389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-2-(asparagylamino)-3-selanylpropanoyl]leucylleucine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Polystyrene sulfonate

> <CAS>
28210-41-5

> <SYNONYMS>
Isorhamnetin 3-dirhamnoside; Prodelphinidin trimer GC-GC-C

$$$$