173759
  -OEChem-02122415533D

 48 51  0     1  0  0  0  0  0999 V2000
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    1.7948    3.8927   -0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    1.3478    0.3835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1402    1.5968    0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191    0.0665   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.3533    0.6743 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    0.1447    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -0.7583    0.9368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240    0.3424   -1.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7241   -2.0518    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.9522   -1.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9225   -1.7933   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    1.3601    0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4846   -0.8751    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    2.5727    0.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5085    1.6383   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.4368   -1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    2.7643    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -0.8392   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -2.0730    1.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2449   -1.9996   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9843   -3.2196    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -3.1842   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136   -0.5073   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6692    0.5245    1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1773   -0.1082   -0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569   -0.6874    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5039    0.8766   -2.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    0.9963   -0.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4264   -0.6972   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737   -1.5384   -2.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3437   -2.7501   -0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1600    2.5099    1.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5964    3.4438    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1733    1.6541    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766    2.5660   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    0.4711   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1720    0.4652   -2.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -2.1209    1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -1.9844   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6889   -0.9752   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -4.1411    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5584   -4.0783   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 46  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OKTGUGBZQBTMHZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$