Mrv1909 05201914292D          

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   -2.8579    7.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    8.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14835

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CN1CCOCC1)NC1=CC=C(OC2CCN(CC2)C2CCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)

> <INCHI_KEY>
LNXDUSQEXVQFGP-UHFFFAOYSA-N

> <FORMULA>
C21H31N3O3

> <MOLECULAR_WEIGHT>
373.497

> <EXACT_MASS>
373.23654187

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83847948081314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(1-cyclobutylpiperidin-4-yl)oxy]phenyl}-2-(morpholin-4-yl)acetamide

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
1.6632222829999985

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.972027431157654

> <JCHEM_PKA_STRONGEST_BASIC>
9.108691344715151

> <JCHEM_POLAR_SURFACE_AREA>
54.04

> <JCHEM_REFRACTIVITY>
107.15099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14835

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SUVN-G3031

$$$$