20055236
  -OEChem-10051719363D

 47 50  0     1  0  0  0  0  0999 V2000
    5.3508    0.9476   -0.2820 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1902   -1.9355   -0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4766    0.4672   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890   -0.7064   -0.3282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9256    0.5317    0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7040   -0.6983    0.3204 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0668    0.5665   -0.1579 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1998    1.7757   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322    0.1835   -0.6889 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7581    1.8623    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -1.8738   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.6408    0.4938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0988   -1.9566   -0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4245   -1.3234   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836    0.6932    1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4669   -1.9227    0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2473   -0.6700    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2625    1.8480   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7372    1.7948    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5372   -0.7356   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357    0.5108   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9274   -0.6960   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8096   -0.6638    1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095    0.4680   -1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    1.7510   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    2.6871   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.3422   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7706    2.1156    1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    2.7031   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -2.7535   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -2.1738    0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580    0.7881    1.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4358   -2.8521    0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -2.0461   -1.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.5104    0.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8153   -1.8158   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293   -0.1563    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860    1.5885    1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    0.7995    2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3355   -1.9624    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -2.8331    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555    1.8864   -1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8462    2.7815    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1300    0.5925   -0.7426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542    2.6369   -0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987    1.8543    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1114   -1.7329   -0.4992 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 20  1  0  0  0  0
  2 47  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  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
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01500

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h10-12,14,16,20-21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

> <INCHI_KEY>
GXHBCWCMYVTJOW-YGRHGMIBSA-N

> <FORMULA>
C18H26O3

> <MOLECULAR_WEIGHT>
290.403

> <EXACT_MASS>
290.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23175806514739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.5467184963333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.3777053019236

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.297519156769859

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839904615213591

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
81.92209999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-19-nortestosterone

> <JCHEM_VEBER_RULE>
0

$$$$