Mrv0541 02231217052D          

 23 23  0  0  1  0            999 V2000
   -2.6776   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.0278    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1803   -2.6153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -1.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -3.8528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1333   -4.3377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9179   -4.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1217   -5.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9467   -5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.3377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9862   -4.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5993   -4.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3839   -4.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4278   -5.4418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -5.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0277   -6.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -5.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11  6  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03655

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)[C@@H](NC(C)=O)[C@@H]1[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+/m1/s1

> <INCHI_KEY>
InChIKey=XRQDFNLINLXZLB-VEGXAWMVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.954897140395005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
328.211055404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N4O4

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
-2.1214879463907583

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
328.4072

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.58599317292229

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.183866746270007

> <JCHEM_PKA_STRONGEST_BASIC>
12.46337485710174

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bcx-1812

$$$$