Mrv0541 02231220292D          

 35 36  0  0  1  0            999 V2000
   16.0993  -10.1148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0084   -9.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6762   -6.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6430   -7.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2015   -8.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3849   -8.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5841  -10.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4500   -8.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6323   -8.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3184  -11.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1285   -4.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5700   -3.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1724   -3.7213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0523   -8.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7975   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7174   -8.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9725   -7.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6705  -10.1148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3849   -9.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9167   -9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3647  -10.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7773  -11.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8370   -8.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347   -8.3502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4062   -9.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1907   -9.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8477   -7.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3623  -10.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2454   -7.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0738   -6.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1469  -10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6869   -6.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0300   -7.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5153   -5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9571   -3.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 23  2  0  0  0  0
  3 27  2  0  0  0  0
  4 33  1  0  0  0  0
  5 33  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
 24  8  1  6  0  0  0
  9 27  1  0  0  0  0
 29  9  1  1  0  0  0
 10 31  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 35  1  0  0  0  0
 13 35  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005772

> <DATABASE_NAME>
bmdb

> <SMILES>
NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H40N8O5/c23-10-2-1-6-14(18(31)29-16(21(34)35)8-4-12-27-22(24)25)28-19(32)17-9-5-13-30(17)20(33)15-7-3-11-26-15/h14-17,26H,1-13,23H2,(H,28,32)(H,29,31)(H,34,35)(H4,24,25,27)/t14-,15-,16-,17-/m0/s1

> <INCHI_KEY>
WUUNPBLZLWVARQ-QAETUUGQSA-N

> <FORMULA>
C22H40N8O5

> <MOLECULAR_WEIGHT>
496.6036

> <EXACT_MASS>
496.31216643

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
52.64644305855271

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid

> <ALOGPS_LOGP>
-3.03

> <JCHEM_LOGP>
-4.246262315209453

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.60925668048046

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4116651739684714

> <JCHEM_PKA_STRONGEST_BASIC>
11.939687777165723

> <JCHEM_POLAR_SURFACE_AREA>
215.76

> <JCHEM_REFRACTIVITY>
138.38359999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}hexanamido]-5-carbamimidamidopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005772

> <GENERIC_NAME>
Postin

> <SYNONYMS>
des(1-4)-Cystatin C; N-terminal tetrapeptide Cystatin c

$$$$