219042
  -OEChem-06022318323D

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   -1.5990   -1.1188   -0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2398    1.3157    0.2560 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8008    2.4761    1.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4497   -0.2183   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HGHOBRRUMWJWCU-FXQIFTODSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N4O9/c1-6(15)12(25)17-7(2-3-9(19)20)14(27)18-8(4-10(21)22)13(26)16-5-11(23)24/h6-8H,2-5,15H2,1H3,(H,16,26)(H,17,25)(H,18,27)(H,19,20)(H,21,22)(H,23,24)/t6-,7-,8-/m0/s1

> <INCHI_KEY>
HGHOBRRUMWJWCU-FXQIFTODSA-N

> <FORMULA>
C14H22N4O9

> <MOLECULAR_WEIGHT>
390.349

> <EXACT_MASS>
390.138678304

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.6857937628407034

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55083854711089

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S)-4-[(2S)-2-aminopropanamido]-4-{[(1S)-2-carboxy-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

> <JCHEM_LOGP>
-6.4013045289292725

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_POLAR_SURFACE_AREA>
225.21999999999997

> <JCHEM_REFRACTIVITY>
84.72139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
epitalon

> <JCHEM_VEBER_RULE>
0

$$$$