9549180
  -OEChem-10051720523D

 43 46  0     1  0  0  0  0  0999 V2000
    4.1620   -0.4212    1.4696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582   -0.1354   -0.1934 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248   -0.5165   -0.2474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7800    0.7461    0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9230   -0.2364    0.0674 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6636    1.8811   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780    1.2718   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -1.7141    0.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    0.7885    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.6380   -1.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -1.7643    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4562   -0.4215    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9329   -1.1031   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884    2.0104    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8804   -0.3855    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5311    0.8712    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766    2.0498    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6964   -1.5413    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311    0.9379   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -1.4597   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7043   -0.2199   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.7309    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.7480    0.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    2.2278   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678    1.4377   -1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    1.7683    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9881   -1.6499    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2434   -2.6577    0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -1.5941   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1399   -0.5950   -2.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6981    0.1558   -2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1516   -2.3690    1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0688   -2.2912   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -0.9529   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9515   -0.8793   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7618   -2.1643   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.3619    1.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1579    2.9495    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2647    3.0209   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -2.5354    0.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4230    1.9074   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -2.3712   -0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3141    0.8018   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 37  1  0  0  0  0
  2 21  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06871

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

> <INCHI_KEY>
FQMQOMRDADWGJJ-GBESFXJTSA-N

> <FORMULA>
C19H22O2

> <MOLECULAR_WEIGHT>
282.3768

> <EXACT_MASS>
282.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001636594090350994

> <JCHEM_AVERAGE_POLARIZABILITY>
32.721847136012265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,11aS)-1,11a-dimethyl-1H,2H,3H,3aH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.016105133333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556344134833573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78535503112295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992858294157509

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.4961

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$