1058
  Mrv2304 02122420532D          

 24 27  0  0  1  0            999 V2000
    3.8014    1.4494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2682   -1.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961   -0.6330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    0.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9961    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821    0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    0.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7982    0.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106    0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7106   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251   -0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2586   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4251    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6973    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1758    0.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1824    1.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03763

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCC(CC1)C(=O)N1CC2N(CCC3=CC=CC=C23)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c22-15-7-5-14(6-8-15)19(24)20-11-17-16-4-2-1-3-13(16)9-10-21(17)18(23)12-20/h1-4,14-15,17,22H,5-12H2

> <INCHI_KEY>
OKTGUGBZQBTMHZ-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.412

> <EXACT_MASS>
328.178692641

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.0371283627783647

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73958954523735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxycyclohexanecarbonyl)-1H,2H,3H,4H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one

> <JCHEM_LOGP>
0.9148440703333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37823321751854

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.156450604999087

> <JCHEM_PKA_STRONGEST_BASIC>
3.8581523488066045

> <JCHEM_POLAR_SURFACE_AREA>
60.85000000000001

> <JCHEM_REFRACTIVITY>
90.45460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxycyclohexanecarbonyl)-1H,3H,6H,7H,11bH-pyrazino[2,1-a]isoquinolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03763

> <NAME>
4‐hydroxy praziquantel

> <UNII>
S76ZX3N3LF

$$$$