644022
  -OEChem-10261720113D

 54 56  0     1  0  0  0  0  0999 V2000
   -0.2482   -2.0828    0.5501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2624    2.5111   -1.0833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    2.3876    1.2896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4724   -1.1577    0.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8753    0.0715   -0.6333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5314   -2.3785   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -1.3704   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353    0.2506   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.1653   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7878    1.2686   -0.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996    1.1665   -0.1797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -0.8303    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0645   -3.5691    0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -2.8557   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    1.4544   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6053   -0.6822    0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9738    2.3757   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631    0.5311    0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    1.5968   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856    0.6798    1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7125    0.3077   -0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1598    0.4104    0.4125 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1467    0.0087   -0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5834    0.0714   -0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -0.9184    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8345   -0.1221   -1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3605   -2.2665    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9342   -1.5093   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -0.2682    1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998   -0.1946   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093    2.2731   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2597   -3.2736    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9825   -3.9878    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.3727    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2415   -3.1421   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -2.0955   -2.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -3.7241   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -1.5277    1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    2.3516   -0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4288    3.3135   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    2.5322   -0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    1.7129    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8635    0.0639    1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738    0.9612   -0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5194   -0.7165   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843    3.2357   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912    2.4427    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    1.4373    0.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952   -0.2394    1.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324    0.6727   -1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9299   -1.0100   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7385   -0.6082    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719   -0.2180   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8435    1.0848    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 46  1  0  0  0  0
  3 17  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 32  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
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  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 19  2  0  0  0  0
 18 20  1  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
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01785

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC1=CC(O)=C2[C@@H]3C=C(CO)CC[C@H]3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h10-12,16-17,22-23H,4-9,13H2,1-3H3/t16-,17-/m1/s1

> <INCHI_KEY>
YCBKSSAWEUDACY-IAGOWNOFSA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
40.06894896783261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6H,6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <ALOGPS_LOGP>
5.78

> <JCHEM_LOGP>
4.663385950666666

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.15741868828038

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342413799705275

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7299672945679365

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
98.50820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6aR,10aR)-9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6aH,7H,8H,10aH-benzo[c]isochromen-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$