Mrv1909 01012021052D          

 19 20  0  0  0  0            999 V2000
   -4.0042   -0.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2897    0.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5753   -0.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1463   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4319    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -0.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2824   -1.1615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -1.1615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7115   -0.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970   -2.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.9009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977   -1.9819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
 10 11  1  0  0  0  0
  8 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 14  1  0  0  0  0
 13 18  2  0  0  0  0
 10 17  2  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 11 19  1  6  0  0  0
M  END
> <DATABASE_ID>
DB04433

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CCCNC(N)=N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N5O2/c12-11(13)14-5-1-3-7-10(18)16-6-2-4-8(16)9(17)15-7/h7-8H,1-6H2,(H,15,17)(H4,12,13,14)/t7-,8-/m0/s1

> <INCHI_KEY>
ZRJHYOXNWCMGMW-YUMQZZPRSA-N

> <FORMULA>
C11H19N5O2

> <MOLECULAR_WEIGHT>
253.3009

> <EXACT_MASS>
253.153874877

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999396592555184

> <JCHEM_AVERAGE_POLARIZABILITY>
26.68446130424735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(3S,8aS)-1,4-dioxo-octahydropyrrolo[1,2-a]pyrazin-3-yl]propyl}guanidine

> <ALOGPS_LOGP>
-2.17

> <JCHEM_LOGP>
-2.140307920858981

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.271356554777084

> <JCHEM_PKA_STRONGEST_BASIC>
12.166326854994079

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
75.7097

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3H,5H-pyrrolo[3,2-d]pyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04433

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Verpacamide A

> <SYNONYMS>
Cyclo-(L-arginine-L-proline) inhibitor

$$$$