Mrv1652303102016472D          

 31 30  0  0  1  0            999 V2000
   13.9847  -25.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2222  -24.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222  -23.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847  -23.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2721  -26.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972  -20.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9847  -19.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9847  -21.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972  -18.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972  -24.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097  -23.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847  -26.7572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3972  -21.7558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9847  -23.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9222  -24.6138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5097  -26.7572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9847  -22.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597  -23.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097  -25.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222  -27.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9847  -18.1835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2222  -21.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3972  -23.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -24.6138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9222  -26.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2721  -27.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1597  -22.4703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -23.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847  -25.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5097  -28.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472  -27.4716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
 12  5  1  1  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
 14 10  1  1  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 24  1  0  0  0  0
 15 19  1  0  0  0  0
 16 25  1  6  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 28  2  0  0  0  0
 18 24  1  0  0  0  0
 19 29  2  0  0  0  0
 19 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095976

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H39N5O6/c1-10(2)14(23-17(27)13(22)8-6-7-9-21)18(28)24-15(11(3)4)19(29)25-16(12(5)26)20(30)31/h10-16,26H,6-9,21-22H2,1-5H3,(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t12-,13+,14-,15+,16-/m0/s1

> <INCHI_KEY>
VSLCIGXQLCYQTD-NPJQDHAYSA-N

> <FORMULA>
C20H39N5O6

> <MOLECULAR_WEIGHT>
445.5536

> <EXACT_MASS>
445.290034005

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55766278408917

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-3.5155954517408974

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.191194527853293

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3005841825961286

> <JCHEM_PKA_STRONGEST_BASIC>
10.202688606547488

> <JCHEM_POLAR_SURFACE_AREA>
196.86999999999998

> <JCHEM_REFRACTIVITY>
113.65539999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-[(2R)-2-[(2S)-2-[(2R)-2,6-diaminohexanamido]-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095976

> <GENERIC_NAME>
Dynorphin B (10-13)

$$$$