11567064
  -OEChem-05201910493D

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   -0.0945    0.0765    0.8399 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -1.2523    0.4394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959   -0.2909    0.7101 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7041   -1.7361   -1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5998    0.7457   -1.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.0535    0.5223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5213   -0.3098   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    1.2073    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.2945   -0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7046    2.3399    1.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726   -1.5106    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924   -0.8234   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5682    2.5050   -1.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.5436    0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    3.6277   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7031   -2.5784    0.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967   -1.1955   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136   -2.9430    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7089   -2.2533   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    0.6421    1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8731    1.6050   -0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    0.3382   -1.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -1.3731    2.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3729    0.3635    2.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    1.7294   -0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633    1.9051    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2425   -0.7839    2.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -1.8744    1.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9838   -2.5792   -0.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6404   -1.8380   -1.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2633   -1.8414   -2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984    1.7287   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3742    0.8385   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15092

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(CN1CCN(CC1)C1=NC2=CC=CC=C2OC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c1-22(2,21(26)27)15-24-11-13-25(14-12-24)20-16-7-3-5-9-18(16)28-19-10-6-4-8-17(19)23-20/h3-10H,11-15H2,1-2H3,(H,26,27)

> <INCHI_KEY>
UEFWDVMEDFCHGW-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.189591677

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.393474169570084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-dimethyl-3-(4-{2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)propanoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
0.9428336364752566

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.12702002637833

> <JCHEM_PKA_STRONGEST_BASIC>
8.355503034395216

> <JCHEM_POLAR_SURFACE_AREA>
65.37

> <JCHEM_REFRACTIVITY>
110.1658

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-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

$$$$