Mrv1652303102016482D          

 21 20  0  0  1  0            999 V2000
   12.8600  -25.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975  -25.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600  -24.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350  -21.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975  -23.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2725  -25.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6225  -22.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2725  -23.6234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6225  -20.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850  -22.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350  -22.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0975  -23.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3850  -24.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0350  -20.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975  -22.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8600  -22.9088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7975  -20.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600  -22.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6225  -23.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5100  -24.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5100  -22.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  8  3  1  1  0  0  0
  7  4  1  1  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  2  0  0  0  0
 11 16  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0095992

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N4O5/c1-6(2)3-8(12(20)21)16-11(19)7(4-9(14)17)15-10(18)5-13/h6-8H,3-5,13H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)(H,20,21)/t7-,8+/m0/s1

> <INCHI_KEY>
JVWPPCWUDRJGAE-JGVFFNPUSA-N

> <FORMULA>
C12H22N4O5

> <MOLECULAR_WEIGHT>
302.3269

> <EXACT_MASS>
302.159019834

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94568701203866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid

> <ALOGPS_LOGP>
-2.93

> <JCHEM_LOGP>
-6.506024871555821

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.573707369011988

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7239511279690491

> <JCHEM_PKA_STRONGEST_BASIC>
13.010324829395973

> <JCHEM_POLAR_SURFACE_AREA>
165.6

> <JCHEM_REFRACTIVITY>
83.06599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-(2-aminoacetamido)-3-(C-hydroxycarbonimidoyl)propanamido]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0095992

> <GENERIC_NAME>
Neuromedin B (1-3)

$$$$