Mrv1652303102016472D          

 31 30  0  0  1  0            999 V2000
   14.2682  -10.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807  -11.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5057  -11.4665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9182  -10.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9182  -12.1810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5057  -12.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807  -12.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3228  -12.1723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682  -13.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6807  -14.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682  -15.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807  -15.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682  -16.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6807  -17.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682  -17.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5057  -17.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432  -13.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0307  -12.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432  -12.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056  -12.8955    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7931  -13.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931  -12.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056  -11.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931  -10.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056  -10.0376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7931   -9.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2056   -8.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681   -9.3231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7432  -12.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1557  -12.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1557  -11.4665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095972

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H37N9O4/c1-3-10(2)13(16(30)31)27-15(29)12(7-5-9-25-18(22)23)26-14(28)11(19)6-4-8-24-17(20)21/h10-13H,3-9,19H2,1-2H3,(H,26,28)(H,27,29)(H,30,31)(H4,20,21,24)(H4,22,23,25)/t10-,11-,12+,13-/m1/s1

> <INCHI_KEY>
BHSYMWWMVRPCPA-FVCCEPFGSA-N

> <FORMULA>
C18H37N9O4

> <MOLECULAR_WEIGHT>
443.5443

> <EXACT_MASS>
443.296850717

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.143228908699236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <ALOGPS_LOGP>
-3.46

> <JCHEM_LOGP>
-4.146813157816249

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
12.787057104899208

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6247760025811826

> <JCHEM_PKA_STRONGEST_BASIC>
12.177864512970407

> <JCHEM_POLAR_SURFACE_AREA>
245.32

> <JCHEM_REFRACTIVITY>
135.5403

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-[(2S)-2-[(2R)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095972

> <GENERIC_NAME>
Dynorphin A (6-8)

$$$$