446476
  -OEChem-10051721103D

 43 46  0     1  0  0  0  0  0999 V2000
    0.1951    0.0104   -1.7810 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6963    1.5395    1.3544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    2.4057   -0.4942 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6306    1.2936    0.1300 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2057    1.1801    0.2633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4889    0.4493    0.7807 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0152    1.7778   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    3.3960    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490    2.6258    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.9921    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6512    0.3976   -0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    0.0988   -0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -1.9764    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698   -1.3513   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732   -3.3230    0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -2.6981   -1.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3431   -1.0654    0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.9975   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8339   -3.6838   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -1.3454    0.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3691    0.7173   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802   -0.4541    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    2.8952   -1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992    0.7932    0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.5338    1.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7756    1.0491   -1.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    2.5354   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    4.3060   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    3.6961    1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    2.4855    1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6515    3.1703    0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    2.1286    1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482    0.7295    1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7200   -1.7080    2.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -0.6602   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -4.0905    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7292   -2.9810   -2.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667   -1.7703    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    1.9098   -1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9235   -4.7324   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -2.2586    1.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580    1.4111   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113   -0.6725    0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
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 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07883

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@]([H])(C1)[C@](N)(C(=O)C1=CC=CC=C1)[C@]2([H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1

> <INCHI_KEY>
XJQDTOANLAPEIM-JRBPQWBISA-N

> <FORMULA>
C20H21NO

> <MOLECULAR_WEIGHT>
291.3868

> <EXACT_MASS>
291.162314299

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8967031616015382

> <JCHEM_AVERAGE_POLARIZABILITY>
32.18837080332792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,4S)-2-benzoyl-3-phenylbicyclo[2.2.1]heptan-2-amine

> <ALOGPS_LOGP>
3.56

> <JCHEM_LOGP>
3.8766553266666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.938561671707818

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
88.0581

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$