6337614
  -OEChem-10051719133D

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   -0.6589    0.3835    0.3465 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278    0.8493   -0.7712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902    0.5455    0.5481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7218   -0.6970    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.4253   -1.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818    1.1903   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -1.5412   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8806    0.0355    0.4175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.2321    0.4505 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1918   -0.9226   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -0.0960    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7032   -2.5856   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1983    1.4862    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6360    1.2207    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1477   -2.7897    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -0.3289   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553   -1.7263   -0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944    2.2962   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3362    0.7586   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8415    2.0618   -0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.6743   -1.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.4058    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0212   -0.3978    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -0.7469   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9616   -2.4367   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1368    0.3842    1.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -0.2851   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.2755    1.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776   -0.8371   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554   -1.7630    0.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -2.6419   -1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4970   -3.7861    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -2.7395    1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2181   -1.9648   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -1.7631    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325    3.3208   -0.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5071    2.8959   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00377

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CCCC3=C1C(=CC=C3)C(=O)N(C2)[C@@H]1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20/h2,4,6,13,15,17H,1,3,5,7-12H2/t15-,17-/m1/s1

> <INCHI_KEY>
CPZBLNMUGSZIPR-NVXWUHKLSA-N

> <FORMULA>
C19H24N2O

> <MOLECULAR_WEIGHT>
296.414

> <EXACT_MASS>
296.188863401

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.89985376401508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-3-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),9(13),10-trien-2-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.5460127283333343

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.973688632702442

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
88.52129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-qhbiqo

> <JCHEM_VEBER_RULE>
1

$$$$