Mrv0541 05041410052D          

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   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11749

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CN(CC(=O)N1CCC1=CC=CC=C21)C(=O)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/t17-/m0/s1

> <INCHI_KEY>
FSVJFNAIGNNGKK-KRWDZBQOSA-N

> <FORMULA>
C19H24N2O2

> <MOLECULAR_WEIGHT>
312.4061

> <EXACT_MASS>
312.183778022

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.5202370280009338e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
33.81479208421795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.3015625973333336

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.378233220621464

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5985206178407133

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
88.78509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11749

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
(R)-Praziquantel

> <SYNONYMS>
(-)-praziquantel; (R)-(-)-praziquantel; L-praziquantel; L-PZQ

$$$$