11823650
  -OEChem-08151817273D

 52 55  0     1  0  0  0  0  0999 V2000
    3.2131    0.4010   -1.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0253    0.4935    1.0901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5517    0.2258   -0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8485    0.4348    0.2367 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0362   -0.8022   -0.2284 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3808   -0.8456    0.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1504    0.4347   -0.0818 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0998    1.6841   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    0.1278   -0.4369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3546    1.7236    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724   -1.9750    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5908    0.4548    0.5157 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1497   -2.0930   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -1.3796   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0058    0.5113    1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -2.1200    0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3185   -0.8542    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    1.6710   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844    0.9017    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    1.5727    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -0.9280   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332   -2.1302   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4200    0.2931   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264    2.1981   -0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -0.7528   -1.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -0.8773    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.3975   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    1.7123   -1.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    2.5945    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    1.9122    1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377    2.5877   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7450   -2.8312   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199   -2.2889    1.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.5505    1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164   -3.0010    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230   -2.1160   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5678   -0.3331    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390    1.4257    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481    0.5358    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597   -2.2423    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0784   -3.0033    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    1.7626   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9979    2.5934    0.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941   -0.0147   -2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.4187   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0706    1.5935    1.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0773   -1.8755   -0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.6910   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943   -3.2055   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2272    2.0004   -1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8299    2.8001   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4055    2.7710    0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 44  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
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  5 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC(=C)[C@](O)(C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O3/c1-12-10-19-18-6-4-14-11-15(23)5-7-16(14)17(18)8-9-20(19,3)21(12,24)13(2)22/h11,16-19,24H,1,4-10H2,2-3H3/t16-,17+,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
SFLXYFZGKSGFKA-XUDSTZEESA-N

> <FORMULA>
C21H28O3

> <MOLECULAR_WEIGHT>
328.452

> <EXACT_MASS>
328.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.67240472231917

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
3.196412903000002

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.906348094912996

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.214883401202451

> <JCHEM_PKA_STRONGEST_BASIC>
-4.017008979119777

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
93.80229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1-hydroxy-11a-methyl-2-methylidene-3H,3aH,3bH,4H,5H,8H,9H,9aH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$