55652
  -OEChem-10051722513D

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    0.1516   -0.9081   -0.7136 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2920   -0.8416    0.4867 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2303    0.3850   -0.4255 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5306    0.4944    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273   -0.7407    0.1117 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3595   -1.9271    1.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0857   -2.0693    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -1.2530   -0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082   -0.5783   -0.7437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    2.0786    0.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    2.7541   -0.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229   -0.7029    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    3.5521    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4050   -1.2715   -2.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2466    0.4744   -0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.8775   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5627   -1.7220    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0964   -1.6901    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -2.8258    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549   -2.4698   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1139   -2.3392   -0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.9739   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2225    0.4769   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0686   -1.0384   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3689    1.5514    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    2.0382    1.7198 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    2.8305   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    2.7207   -2.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0917   -1.6669    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8772    4.3428   -1.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CC[C@@]2(CCCO2)C[C@]1([H])N1CCCC1)N(C)C(=O)CC1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30Cl2N2O2/c1-25(21(27)14-16-5-6-17(23)18(24)13-16)19-7-9-22(8-4-12-28-22)15-20(19)26-10-2-3-11-26/h5-6,13,19-20H,2-4,7-12,14-15H2,1H3/t19-,20-,22-/m0/s1

> <INCHI_KEY>
NYKCGQQJNVPOLU-ONTIZHBOSA-N

> <FORMULA>
C22H30Cl2N2O2

> <MOLECULAR_WEIGHT>
425.39

> <EXACT_MASS>
424.1684336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.999888797244324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dichlorophenyl)-N-methyl-N-[(5R,7S,8S)-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-yl]acetamide

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.811584052333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.755807213758493

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
114.04199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiradoline

> <JCHEM_VEBER_RULE>
1

$$$$