27812
  -OEChem-10051722303D

 47 50  0     1  0  0  0  0  0999 V2000
    4.6323    0.5236    0.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119    0.5597   -0.6379 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2088    0.0692    0.4460 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2863   -0.8107   -0.4361 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0336   -1.1302    0.2686 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4380    0.1943   -0.5000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2049   -1.9329   -0.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5718   -1.2387   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6290   -0.5892    1.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7737    0.1946    0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    1.3120    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8838   -2.1216   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.3374    0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.2781    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2623   -2.2378    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9446   -0.8931    0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    1.1786   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.3649    2.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428    1.5253    0.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387   -0.8082   -0.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    1.7410   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9141    0.5046   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0843    1.9791   -2.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -0.2542   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663   -1.6064    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8582   -2.3872   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2789   -2.7293   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3488   -1.8158   -0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8471   -1.2243   -2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -1.5267    1.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -0.8447    2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    2.2288    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.1068   -0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.7974   -1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.2799    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1725   -2.6031    1.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -2.9824   -0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5326    0.1683    2.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    1.4324    2.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742    0.1707    3.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3795    0.4243   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3760    1.4202    1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425    2.4375    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8242   -1.6860   -0.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6624    1.9846   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954    2.5712    0.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428    2.6892   -3.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 41  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  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
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 17 23  3  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11619

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
BJJXHLWLUDYTGC-ANULTFPQSA-N

> <FORMULA>
C21H24O2

> <MOLECULAR_WEIGHT>
308.4141

> <EXACT_MASS>
308.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8752027391697786e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54564296341549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,11aS)-11a-ethyl-1-ethynyl-1-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.8506376396666657

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.39907395429828

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.881263696141485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.538292788355972

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.72549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$