Mrv0541 02231220282D          

 35 35  0  0  1  0            999 V2000
    8.8285   -9.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373  -12.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1510  -13.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3876   -8.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395   -8.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9909  -12.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4738   -9.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4600   -8.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3973  -13.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550   -8.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3040   -9.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748   -9.7475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0772  -11.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8064   -9.8199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6316   -9.6338    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9886  -10.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3853   -9.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6560  -11.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308  -10.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8926  -10.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6362   -6.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111  -14.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349  -10.9036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3899   -7.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5500   -5.9037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9688   -7.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4097  -10.7174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0527   -9.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9171  -10.0463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074   -9.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4715  -10.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698  -11.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4983  -11.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2252  -11.1254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6463  -10.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  8  1  0  0  0  0
 13  6  1  6  0  0  0
 14  7  1  1  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
 10 26  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  6  0  0  0
 12 16  1  0  0  0  0
 13 27  1  1  0  0  0
 13 19  1  0  0  0  0
 28 14  1  6  0  0  0
 14 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 17  1  1  0  0  0
 16 23  1  1  0  0  0
 16 18  1  0  0  0  0
 17 31  2  0  0  0  0
 17 28  1  0  0  0  0
 18 32  2  0  0  0  0
 18 27  1  0  0  0  0
 19 33  2  0  0  0  0
 19 29  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  2  0  0  0  0
 21 26  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM035987

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H](O)[C@H](N)C(=O)NC(CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13?,14+,15+,16+/m1/s1

> <INCHI_KEY>
IESDGNYHXIOKRW-NNFXCFJSSA-N

> <FORMULA>
C21H40N8O6

> <MOLECULAR_WEIGHT>
500.5923

> <EXACT_MASS>
500.307081052

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.580176108647834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-{6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.31

> <JCHEM_LOGP>
-5.348810549141742

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.56689568703618

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4362361526004426

> <JCHEM_PKA_STRONGEST_BASIC>
11.8990047822635

> <JCHEM_POLAR_SURFACE_AREA>
249.97999999999996

> <JCHEM_REFRACTIVITY>
136.77910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-{6-amino-2-[(2S,3R)-2-amino-3-hydroxybutanamido]hexanoyl}pyrrolidin-2-yl]formamido}-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tuftsin

> <CAS>
112592-90-2

$$$$