46207731
  -OEChem-05201911143D

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    2.6411    0.3440   -0.2089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3741    1.9378   -0.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1196    0.3778   -1.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.5948    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.2589   -0.1616 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8308    1.1126   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    0.6927    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.2571    0.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424   -0.4965    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9494    0.8873    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3257   -1.6221    0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    0.0935    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9598   -1.3097    0.2046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1631    1.4550    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    2.2423   -0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5755    1.3651    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1766   -0.7399    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2767    0.6398    0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -3.5927    0.1052 C  -1  0  0  0  0  0  0  0  0  0  0  0
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    1.1401   -1.5508   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6865   -1.3332    0.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6026   -1.0199   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3746    1.6554    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.4139   -1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.0047   -2.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5302   -1.5556    1.7259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400   -2.2138    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8214   -0.6111    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  ISO  1  26  11
M  END
> <DATABASE_ID>
DB15324

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[11CH3]OCC1=CC=CN=C1N1CCN(C[C@H]2COC3=CC=CC=C3O2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N3O3/c1-24-14-16-5-4-8-21-20(16)23-11-9-22(10-12-23)13-17-15-25-18-6-2-3-7-19(18)26-17/h2-8,17H,9-15H2,1H3/t17-/m0/s1/i1-1

> <INCHI_KEY>
VGIYMYGMVXPMKV-GWDMYEQXSA-N

> <FORMULA>
C20H25N3O3

> <MOLECULAR_WEIGHT>
354.438

> <EXACT_MASS>
354.201025495

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.510649948863275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]methyl}-4-{3-[(11C)methoxymethyl]pyridin-2-yl}piperazine

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.555591561

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.984688067779059

> <JCHEM_POLAR_SURFACE_AREA>
47.06

> <JCHEM_REFRACTIVITY>
100.977

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-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

$$$$