5757
  -OEChem-10051719233D

 44 47  0     1  0  0  0  0  0999 V2000
    5.0614    1.1501    0.2674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8575    0.1485    0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6642    0.5840    0.1481 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9839   -0.6954   -0.3789 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5151   -0.7803    0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2462    0.4358   -0.5745 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0948    0.3353   -0.3668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9554    1.7926   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -1.8059    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    1.7758   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -1.1612   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -2.0728   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.7312    1.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7395    0.3642   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687   -2.1589    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3535   -0.8743    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    1.5065   -0.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.9297    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294    1.4358   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5198    0.2188    0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0040   -0.6750   -1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403   -0.7504    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1782    0.3544   -1.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534    0.5204   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053    1.7938   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881    2.7297   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -2.6878   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.1275    1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.0029    0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.6014   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234   -1.3215    0.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9008   -1.6102   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -2.9540   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -2.1013   -1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.6589    1.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    0.7696    2.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1880   -0.0912    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -2.4285    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1033   -2.9658   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    0.8680   -0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1405    2.4755   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2044   -1.8813    0.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    2.3416   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2408    1.0380    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 40  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  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 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  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 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1

> <INCHI_KEY>
VOXZDWNPVJITMN-ZBRFXRBCSA-N

> <FORMULA>
C18H24O2

> <MOLECULAR_WEIGHT>
272.382

> <EXACT_MASS>
272.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00047067677170127315

> <JCHEM_AVERAGE_POLARIZABILITY>
32.12316248072682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9bS,11aS)-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,7-diol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.745501328333334

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665565

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.327060716263132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974156894889

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
79.9047

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$