9949848
  -OEChem-10051722033D

 57 60  0     1  0  0  0  0  0999 V2000
   -5.7220   -0.0712   -0.5752 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    0.6549    0.7974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.3194   -0.1367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3748   -0.8921    0.1644 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0085   -0.7622   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6177   -0.1465    0.5636 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6936    0.5143    0.0750 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6159    1.5838    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505   -2.0901   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.7679   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -1.6692    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1780    0.6353   -0.4204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5478    0.5191   -1.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -1.9665   -0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    0.0753    2.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468   -0.6369    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8432    0.5462    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8280    1.8825    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2110   -1.9168   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606    0.7803   -1.9590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336    1.9592    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -0.5845    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9402    2.0295    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0027    0.6796    0.4624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -3.2114    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -0.9467    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1249   -0.6743   -1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479    0.3875    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5255    1.5279    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921    2.4864    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9355   -2.9977    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2239   -2.3053   -1.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2354    2.0267   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482    2.6322    0.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -1.9395   -0.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9758   -2.2477    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -0.3173   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1271    1.4252   -1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238    0.6275   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -2.9378   -0.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -0.5420    2.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745    1.1091    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427   -0.2027    2.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6202    1.8734    1.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885    2.8054   -0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7912   -0.0561   -2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.7010   -2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989    0.8136   -2.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7318    2.7746    0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951    2.1640   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7821   -1.4640    0.7253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    2.3025    1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2536    2.5825   -0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9534    2.3485   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749   -3.2880    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848   -3.2863   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264   -4.0880   -0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  2  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09124

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](C)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=C(C)C2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-14-12-17-18(21(3)9-6-16(25)13-20(14)21)7-11-23(5)19(17)8-10-22(23,4)15(2)24/h12-13,17-19H,6-11H2,1-5H3/t17-,18+,19+,21-,22-,23+/m1/s1

> <INCHI_KEY>
HCFSGRMEEXUOSS-JXEXPEPMSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.36571735201397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
4.586058317666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.184436739142203

> <JCHEM_PKA_STRONGEST_BASIC>
-4.862641488574342

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
102.60489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-14-acetyl-2,8,14,15-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-5-one

> <JCHEM_VEBER_RULE>
1

$$$$