Mrv0541 02231217402D          

 18 19  0  0  1  0            999 V2000
    5.4957    5.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    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
  2  4  2  0  0  0  0
  4  5  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  1  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04433

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(N)=NCCC[C@H]1NC(=O)[C@H]2CCCN2C1=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-/m1/s1

> <INCHI_KEY>
InChIKey=ZRJHYOXNWCMGMW-HTQZYQBOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.748198176906843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
253.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19N5O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{3-[(3R,8aR)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-2.127752750168107

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
253.3009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50364969516612

> <JCHEM_PKA_STRONGEST_BASIC>
10.866131462233481

> <JCHEM_POLAR_SURFACE_AREA>
113.81

> <JCHEM_REFRACTIVITY>
65.41690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(3R,8aR)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-3-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N''-{3-[(3s,8ar)-1,4-Dioxooctahydropyrrolo[1,2-a]Pyrazin-3-Yl]Propyl}Guanidine

$$$$