Mrv0541 02231219532D          

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    8.6871  -10.6258    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0996   -9.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -9.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996   -8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -7.7678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9246   -8.4824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8621  -10.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496   -9.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496  -11.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996   -7.0534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9246   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5746   -5.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5746   -7.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996   -5.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0496   -7.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
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  9  8  2  0  0  0  0
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 11  6  1  0  0  0  0
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 36 34  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004135

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC(=O)N[C@H](CCC=O)C(O)=O)C(O)=O)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N4O12/c21-10(17(29)30)3-6-14(26)23-12(19(33)34)5-8-16(28)24-13(20(35)36)4-7-15(27)22-11(18(31)32)2-1-9-25/h9-13H,1-8,21H2,(H,22,27)(H,23,26)(H,24,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t10-,11-,12-,13-/m1/s1

> <INCHI_KEY>
LJVWRHJDEMCHNS-FDYHWXHSSA-N

> <FORMULA>
C20H30N4O12

> <MOLECULAR_WEIGHT>
518.4718

> <EXACT_MASS>
518.186022444

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
48.88514860564558

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(4R)-4-[(4R)-4-[(4R)-4-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-oxopentanoic acid

> <ALOGPS_LOGP>
-2.56

> <JCHEM_LOGP>
-6.244124416683927

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.052129517452602

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9059333463147645

> <JCHEM_PKA_STRONGEST_BASIC>
9.312047117650616

> <JCHEM_POLAR_SURFACE_AREA>
279.59

> <JCHEM_REFRACTIVITY>
114.62569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(4R)-4-[(4R)-4-[(4R)-4-amino-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-5-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004135

> <GENERIC_NAME>
Poly-g-D-glutamate

> <SYNONYMS>
PGA; Poly-g-D-glutamic acid; Poly-gamma-D-glutamate; Poly-gamma-D-glutamic acid; Poly-gamma-delta-glutamate; Poly-gamma-delta-glutamic acid; Poly-gamma-glutamate; Poly-gamma-glutamic acid

$$$$