441071
  -OEChem-11262015503D

 47 53  0     1  0  0  0  0  0999 V2000
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    0.4693   -1.1274    0.3492 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0618    0.3421    0.3867 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3556   -2.0939   -0.5239 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.8239   -0.2572   -1.3686 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9222   -1.4346   -1.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3539   -1.7957    1.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222   -0.9052    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0888   -2.2635    1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    2.2078   -0.4406 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8663   -0.7424   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826   -2.2027    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    0.4489    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4356    3.1049    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0085    2.5971    0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639    0.0877    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.8532   -0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744    1.5537   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678    0.8790   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -1.4304   -0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5356   -0.0750   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1060   -1.0927   -2.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896   -1.1235    2.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0224   -2.6636    1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -3.1257    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7206   -1.4545    2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    2.7223   -1.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4838   -2.4530    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1114   -2.8068   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6347   -2.9066   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9633   -2.1580   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    0.2365   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12C[C@@]3([H])C4=CCO[C@@]5([H])CC(=O)N6C7=CC=CC=C7[C@@]1(CCN2C4)[C@]6([H])[C@@]35[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+/m0/s1

> <INCHI_KEY>
QMGVPVSNSZLJIA-FVWCLLPLSA-N

> <FORMULA>
C21H22N2O2

> <MOLECULAR_WEIGHT>
334.419

> <EXACT_MASS>
334.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9947009422719072

> <JCHEM_AVERAGE_POLARIZABILITY>
35.899173260394036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,11S,18S,20R,21R,22S)-12-oxa-8,17-diazaheptacyclo[15.5.2.0^{1,18}.0^{2,7}.0^{8,22}.0^{11,21}.0^{15,20}]tetracosa-2,4,6,14-tetraen-9-one

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
0.9265213356666664

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.23974507177593

> <JCHEM_PKA_STRONGEST_BASIC>
9.27349386578478

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
94.50770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
stearyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$