Mrv2104 03172209232D          

 18 19  0  0  1  0            999 V2000
    2.4209    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9360    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1514   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2775    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4369   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7064    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 10  2  0  0  0  0
 13  6  1  0  0  0  0
  8 13  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
  7 16  1  6  0  0  0
  8 17  1  1  0  0  0
  9 18  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB002402

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c1-3-7(2)9-11(15)13-6-4-5-8(13)10(14)12-9/h7-9H,3-6H2,1-2H3,(H,12,14)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
ZDACRNZBFJOLTC-CIUDSAMLSA-N

> <FORMULA>
C11H18N2O2

> <MOLECULAR_WEIGHT>
210.277

> <EXACT_MASS>
210.136827828

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0060579993531098

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60126450015337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,4H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
1.3512955963333337

> <ALOGPS_LOGS>
-1.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.06250170269749

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.792985423959998

> <JCHEM_PKA_STRONGEST_BASIC>
1.4871335101646586

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
56.40220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,8aS)-3-[(2S)-butan-2-yl]-1-hydroxy-3H,6H,7H,8H,8aH-pyrrolo[1,2-a]pyrazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$