15708880
  -OEChem-10261720103D

 50 53  0     1  0  0  0  0  0999 V2000
    4.7081   -1.3960    0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185    1.1993   -0.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3800    0.0628    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334    0.5654    0.4157 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4031   -0.7152    0.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3412    0.7307   -0.3893 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5908   -0.5001   -0.0911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9680   -0.3769   -0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5189   -1.9217    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1473   -1.8460   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343   -0.5405    0.9481 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6978    1.6606    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611    2.0641   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.9600    0.8322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5572    0.9721   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -0.8039   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267    2.1833   -0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598   -1.5266   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7928   -0.4247   -2.3781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6039   -1.3915    0.8664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559    1.1137    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3217   -0.0688    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3370    0.4926    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.7491   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8084   -0.4652    0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -1.9666    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0182   -2.8589    0.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2749   -2.0342   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4575   -2.6727    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540   -0.7471    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    2.0667   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4396    2.4926    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    2.9041   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    2.1625    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3208    1.3562    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471    0.0399   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -1.7170   -1.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -0.8307   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128    2.2749   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2085    3.1104   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4836   -2.5079   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -1.5300   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.2788   -2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914   -1.4237   -2.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7352   -0.1852   -2.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8703   -1.4535    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3362   -2.1947    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0311    2.0872    0.6503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3859   -2.3108    0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7858    0.6646    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 49  1  0  0  0  0
  2 14  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  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
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  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
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01767

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O)C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])C([H])([H])C4=C([H])C(=O)C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h9,13-17,21-22H,3-8,10H2,1-2H3/t13-,14+,15+,16+,17+,18+,19+/m1/s1

> <INCHI_KEY>
YMCWOAZGWMZGQT-KYQPOWKGSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.788470127021114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.2905196906666667

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159082590327401

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623902911950669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1565285722648966

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
85.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16α-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$