93147
  -OEChem-10051722343D

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   -1.4018    0.3508   -0.4833 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2343   -2.1614   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -0.9360   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.3724   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    0.2991    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.5989   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4850    1.5799    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7216   -0.8065    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -2.5278   -1.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8124   -3.3713    0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    1.5288   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0870   -0.8035    0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    2.8373    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    0.3629    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2223    1.5270    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905    0.3577    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544   -0.0053   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6390    0.0249   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013   -0.7372    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    0.2497   -1.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -1.8278    0.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -0.9774   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5155    0.1373    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2246    0.3978   -0.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    2.5769   -0.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7905   -3.6752    0.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5654   -1.7241    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131    2.7941    1.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8171    2.4278   -0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5870    1.3422    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4869   -0.3477    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    3.3509   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8872   -1.0051   -0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    0.6933   -1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9472    1.0225    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8794   -0.6889    0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278   -0.2387   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
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  3  5  1  0  0  0  0
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  3 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11755

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=CC(O)=C2[C@@H]3C=C(C)CC[C@H]3C(C)(C)OC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O2/c1-5-6-13-10-16(20)18-14-9-12(2)7-8-15(14)19(3,4)21-17(18)11-13/h9-11,14-15,20H,5-8H2,1-4H3/t14-,15-/m1/s1

> <INCHI_KEY>
ZROLHBHDLIHEMS-HUUCEWRRSA-N

> <FORMULA>
C19H26O2

> <MOLECULAR_WEIGHT>
286.415

> <EXACT_MASS>
286.193280077

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.69819595870443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
5.0550197773333325

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.342931041427445

> <JCHEM_PKA_STRONGEST_BASIC>
-4.893300794538297

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
87.53150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrocannabivarin

> <JCHEM_VEBER_RULE>
1

$$$$