Mrv0541 02231219202D          

 19 21  0  0  1  0            999 V2000
   14.6775  -12.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775   -9.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3919  -11.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9629  -10.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7804  -11.6389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6409  -10.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3919  -10.4785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1293  -10.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1293  -11.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8769  -10.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8769  -11.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9629  -11.3034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6775  -11.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6775  -10.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2485  -11.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340  -11.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4478  -10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2284  -11.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3876   -9.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 19  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0002053

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CCCCN1C(=O)[C@H](CC1=CN=CN1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4O2/c17-11-10-3-1-2-4-16(10)12(18)9(15-11)5-8-6-13-7-14-8/h6-7,9-10H,1-5H2,(H,13,14)(H,15,17)/t9-,10-/m0/s1

> <INCHI_KEY>
LCXWQHWWTPOAFI-UWVGGRQHSA-N

> <FORMULA>
C12H16N4O2

> <MOLECULAR_WEIGHT>
248.281

> <EXACT_MASS>
248.127325776

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.497180356804776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,9aS)-3-(1H-imidazol-5-ylmethyl)-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.1266477496666663

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.9398846546521

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.947127840166175

> <JCHEM_PKA_STRONGEST_BASIC>
6.742948016045374

> <JCHEM_POLAR_SURFACE_AREA>
78.09

> <JCHEM_REFRACTIVITY>
64.44660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,9aS)-3-(3H-imidazol-4-ylmethyl)-hexahydro-2H-pyrido[1,2-a]piperazine-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002053

> <GENERIC_NAME>
Histidylproline diketopiperazine

> <SYNONYMS>
Cyclo(his-pro); Cyclo(histidyl-prolyl); His-pro-DKP; Histidyl-proline diketopiperazine; Histidyl-proline-diketopiperazine

$$$$