Mrv1909 12201918252D          

 24 24  0  0  0  0            999 V2000
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   -1.4289   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03503

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1

> <INCHI_KEY>
QPJWMZVTNXFTKV-JMJZKYOTSA-N

> <FORMULA>
C14H23N5O5

> <MOLECULAR_WEIGHT>
341.3629

> <EXACT_MASS>
341.169918871

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004979517050049001

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30604087755252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-4-carbamimidamido-3-acetamido-2-[methyl(propyl)carbamoyl]-3,4-dihydro-2H-pyran-6-carboxylic acid

> <ALOGPS_LOGP>
-0.68

> <JCHEM_LOGP>
-3.673132512890573

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.033704062996952

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.32264008572023

> <JCHEM_PKA_STRONGEST_BASIC>
11.64038269889882

> <JCHEM_POLAR_SURFACE_AREA>
157.84000000000003

> <JCHEM_REFRACTIVITY>
95.31340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03503

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01521

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Acetyl-4-guanidino-6-methyl(propyl)carboxamide-4,5-dihydro-2H-pyran-2-carboxylic acid

$$$$