9883915
  -OEChem-05122111223D

 56 59  0     1  0  0  0  0  0999 V2000
    5.7382    0.7281    0.8153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1641    0.6307   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    0.3869    0.3515 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6442   -0.7453   -0.4303 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1338   -0.7636   -0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5350    0.5850   -0.6998 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8026    0.0932   -0.0345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7946    1.7256   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4703   -1.9795   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2591    1.7969   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079   -1.4425    0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -1.9174   -0.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    0.3175    1.8903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9859    0.5967   -0.5720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340   -1.9626   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -0.6142   -0.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070    1.8038   -0.5751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154   -0.5874   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0778    0.3832    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1016    1.8159   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.6207   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7850   -0.4507    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933    0.0382    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8055   -1.0593    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -0.5737   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -0.8799    0.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.6513   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    0.4184   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0741    1.8657   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2415    2.5624    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -2.7525   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -2.4254    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    1.8899    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480    2.7279   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3499   -1.7882    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -1.8247   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -2.8793   -0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5373   -1.7902   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894    1.1492    2.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    0.3814    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -0.6071    2.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -2.3812    0.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549   -2.6426   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2000    2.7616   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405   -1.5393   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    1.0364    1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    0.5451   -0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077   -0.6488    0.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    2.7654   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531   -0.8185    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9771   -1.2658   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8982    0.8903    1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7450    0.4184    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1878   -1.4235    2.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7436   -0.6814    2.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0415   -1.9063    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  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 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
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  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
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 24 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12487

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O2/c1-4-13-24-16-6-8-17-15(14-16)5-7-19-18(17)11-12-22(2)20(19)9-10-21(22)23-3/h6,8,14,18-21H,4-5,7,9-13H2,1-3H3/t18-,19-,20+,21+,22+/m1/s1

> <INCHI_KEY>
IUWKNLFTJBHTSD-AANPDWTMSA-N

> <FORMULA>
C22H32O2

> <MOLECULAR_WEIGHT>
328.496

> <EXACT_MASS>
328.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00010162197440661576

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90206411578037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.61

> <JCHEM_LOGP>
5.413852237666667

> <ALOGPS_LOGS>
-7.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.048748589226385

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
98.4108

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.81e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
colpotrophine

> <JCHEM_VEBER_RULE>
1

$$$$