10286159
  -OEChem-04252401142D

 39 42  0     1  0  0  0  0  0999 V2000
    5.2619    0.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740    4.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.2143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5298    1.2143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5836   -0.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.2857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3958    1.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    1.7212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    3.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.6309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    2.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.6573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    2.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    1.8283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    1.1291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -0.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7052    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -1.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180    3.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7988   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929   -3.0957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8097    4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -4.5957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 17  1  0  0  0  0
  2 38  1  0  0  0  0
  3 21  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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 12  1  1  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10286159

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAA0YIAAAAAAAEiRQAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJiKGMRqCeCCkwBEIuAfA4PwOoQABAAAIAABCAAIAABAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c][1]benzopyran-8-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,4<I>R</I>,9<I>b</I><I>R</I>)-4-(4-hydroxyphenyl)-1,2,3,3<I>a</I>,4,9<I>b</I>-hexahydrocyclopenta[c]chromen-8-ol

> <PUBCHEM_IUPAC_NAME>
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIESSJVMWNJCGZ-VKJFTORMSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
282.125594432

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
282.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC2C(C1)C3=C(C=CC(=C3)O)OC2C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]2[C@@H](C1)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
49.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.125594432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
12  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  18  8
19  21  8
20  21  8
4  22  6
5  23  6
9  12  5

$$$$