Mrv0541 02231220282D          

 20 20  0  0  1  0            999 V2000
   17.3204   -7.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9445   -6.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6452   -3.7392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6967   -7.2393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7620   -6.4573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9883   -5.3532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0430   -3.4421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3643   -6.7544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1094   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2843   -5.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294   -6.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5467   -6.7123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7183   -7.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1489   -7.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5029   -7.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1598   -6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1160   -7.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6744   -8.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6014   -4.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4300   -3.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
 12  5  1  6  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005764

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N4O3/c1-8(2)6-10(12(19)16-7-11(14)18)17-13(20)9-4-3-5-15-9/h8-10,15H,3-7H2,1-2H3,(H2,14,18)(H,16,19)(H,17,20)/t9-,10-/m0/s1

> <INCHI_KEY>
NOOJLZTTWSNHOX-UWVGGRQHSA-N

> <FORMULA>
C13H24N4O3

> <MOLECULAR_WEIGHT>
284.3547

> <EXACT_MASS>
284.184840654

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.582452293908247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(carbamoylmethyl)-4-methyl-2-[(2S)-pyrrolidin-2-ylformamido]pentanamide

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-1.2917761033333337

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.053334219788375

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.461858861081936

> <JCHEM_PKA_STRONGEST_BASIC>
9.504155071199083

> <JCHEM_POLAR_SURFACE_AREA>
113.32

> <JCHEM_REFRACTIVITY>
73.661

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-prolyl-l-leucylglycinamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005764

> <GENERIC_NAME>
Melanostatin

> <SYNONYMS>
7-9-Oxytocin; L-proline-l-leucine-glycine-amide; L-prolyl-l-leucylglycinamide; L-prolyl-l-leucylglycylamide; Melanostatin I (ox); MIF-I; MSH-release inhibiting factor I; Oxytocin c-terminal tripeptide; Prolylleucylglycine amide

$$$$