5281034
  -OEChem-10051722103D

 56 59  0     1  0  0  0  0  0999 V2000
   -5.4048   -1.3210    0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.7676   -0.7622 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979   -1.6464    0.2291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191    0.7167   -0.2289 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0316   -0.6313    0.2086 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9912    0.9275    0.2931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0825   -0.2273   -0.2359 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4146   -0.0586    0.2253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4780   -0.4870   -0.3592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1612   -1.7530   -0.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -1.6260    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.3520   -0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4897    1.7348    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403    2.2961   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236    0.9985   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0142    2.4863    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.8092    1.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -1.1093   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5493   -0.2425    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.6248    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -0.7963   -1.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7868   -0.8755   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2933    0.5224   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.8435    0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3500    0.7364   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0080    0.9114    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.1362   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834   -1.7245   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -2.7354   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -1.8712    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1218   -2.3949   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8276    1.3743   -1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291    2.6391   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    2.0419    1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    3.0987    0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5186    2.4084   -1.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4664    1.1190    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3644    1.4517   -0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    3.4474   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808    2.5550    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182   -0.7432    2.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7299   -0.0572    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5047   -1.7942    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.0907   -1.5646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588   -2.1180   -0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743   -0.0836    2.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    0.4474    2.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -1.2589    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5279    1.7605    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    2.5534   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6751   -0.6174   -2.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.1925   -2.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -1.8557   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5483   -0.9716    1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4073   -2.8880    0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095   -0.7012    0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 54  1  0  0  0  0
  2 23  2  0  0  0  0
  3 24  1  0  0  0  0
  3 56  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O3/c1-19-11-13(12-22)18(23)10-14(19)4-5-15-16(19)6-8-20(2)17(15)7-9-21(20,3)24/h12,14-17,22,24H,4-11H2,1-3H3/b13-12-/t14-,15+,16-,17-,19-,20-,21-/m0/s1

> <INCHI_KEY>
ICMWWNHDUZJFDW-DHODBPELSA-N

> <FORMULA>
C21H32O3

> <MOLECULAR_WEIGHT>
332.484

> <EXACT_MASS>
332.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
38.841227530732965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,4Z,7S,10R,11S,14S,15S)-14-hydroxy-4-(hydroxymethylidene)-2,14,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5527294793333324

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.86524572678327

> <JCHEM_PKA_STRONGEST_BASIC>
-0.528089057342846

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
94.59689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anadrol

> <JCHEM_VEBER_RULE>
0

$$$$