5284594
  -OEChem-03312213563D

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    2.3451   -0.4511   -0.1501 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4741   -0.6273    0.5212 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1163   -1.3655   -0.6924 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3051   -0.4786   -1.2093 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9298   -1.6863   -1.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272    0.9492   -1.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    0.1756    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    1.4901   -0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -1.8796   -1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208    0.0963   -0.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6838   -0.1180    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0536    0.3862    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.0678    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792    2.7065   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8062    2.1941    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -3.2770    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    3.0625   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6240   -2.6042   -2.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6223   -1.0785    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -2.4840    0.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]45[C@@H](OC1=C24)C(=C)CC[C@@]35O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25NO3/c1-12-6-7-21(24)16-10-14-4-5-15(23)18-17(14)20(21,19(12)25-18)8-9-22(16)11-13-2-3-13/h4-5,13,16,19,23-24H,1-3,6-11H2/t16-,19+,20+,21-/m1/s1

> <INCHI_KEY>
WJBLNOPPDWQMCH-MBPVOVBZSA-N

> <FORMULA>
C21H25NO3

> <MOLECULAR_WEIGHT>
339.435

> <EXACT_MASS>
339.183443669

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000121940639452

> <JCHEM_AVERAGE_POLARIZABILITY>
37.035646592951835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,17-diol

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.9476479668885207

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592680362095026

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.352080701176586

> <JCHEM_PKA_STRONGEST_BASIC>
9.566401408977358

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
95.20949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5R,13S,17S)-4-(cyclopropylmethyl)-14-methylidene-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18)-triene-10,17-diol

> <JCHEM_VEBER_RULE>
0

$$$$