154234
  -OEChem-06181811063D

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    3.4194    2.0511    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12-,13+/m0/s1

> <INCHI_KEY>
XRQDFNLINLXZLB-CKIKVBCHSA-N

> <FORMULA>
C15H28N4O4

> <MOLECULAR_WEIGHT>
328.4072

> <EXACT_MASS>
328.211055404

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.84770949633349

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3R,4R)-4-carbamimidamido-3-[(1S)-1-acetamido-2-ethylbutyl]-2-hydroxycyclopentane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-2.121477642212543

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.58599317291571

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.09370159477095

> <JCHEM_PKA_STRONGEST_BASIC>
12.46337485663902

> <JCHEM_POLAR_SURFACE_AREA>
148.52999999999997

> <JCHEM_REFRACTIVITY>
94.46039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
peramivir

> <JCHEM_VEBER_RULE>
0

$$$$