18633059
  -OEChem-01251918413D

 44 47  0     1  0  0  0  0  0999 V2000
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    5.6372   -0.1419    0.5963 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5189   -0.7514   -0.2025 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6945    0.5586   -0.2530 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2412    0.5205    0.2644 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0127    1.8006    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203    1.8314   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    0.5311   -0.3068 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9146   -1.8339    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2071   -2.0031    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0815    0.2416    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2705   -1.2537    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3445   -0.8457   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    0.6357   -1.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5685    1.5238    0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -1.9668    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -0.9055   -0.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194    1.5332    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    0.1276    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.5827    1.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -0.7893   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3088    0.4691    1.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    1.8216    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    2.7121   -0.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    2.0519   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574    2.6730    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.8644   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9252   -2.1204   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257   -2.8899   -0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0731   -2.1223    1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -1.4488    1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0846   -1.6314   -0.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3564   -0.2194   -2.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5392    1.2638    1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734    2.5412    0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -2.9235    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -1.8910   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8871   -0.6835   -1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    2.1668    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1080    1.9228   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
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  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01443

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)CC3=CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2,13-16H,3-10H2,1H3/t13-,14+,15+,16-,18-/m0/s1

> <INCHI_KEY>
WELNRNVZXWUOGT-QXUSFIETSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.388

> <EXACT_MASS>
272.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
31.584668457321484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9aR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-dione

> <ALOGPS_LOGP>
3.09

> <JCHEM_LOGP>
3.269158737

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.247034999604107

> <JCHEM_PKA_STRONGEST_BASIC>
-7.150987353065228

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
79.15569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
antipyrine

> <JCHEM_VEBER_RULE>
1

$$$$