154656
  -OEChem-10101305022D

 44 48  0     1  0  0  0  0  0999 V2000
    2.5405   -1.1508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -3.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236    4.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -1.6608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1767   -1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3926   -2.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1767    0.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928   -2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2947   -3.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1606    1.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107   -0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0427   -1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0670    3.0003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1274    3.5428    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9527    0.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9608    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1920    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1447   -3.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2864   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1614   -4.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260   -4.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -1.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -2.3893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    0.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5797   -1.4640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6022    2.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    3.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4860    0.0367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4989    1.7024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778    1.5879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    3.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6756   -2.8958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7482   -4.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -3.8191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7019   -4.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284   -5.4707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9374    4.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    4.8507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  1  0  0  0
  1 39  1  0  0  0  0
  8  2  1  6  0  0  0
  2 40  1  0  0  0  0
 17  3  1  1  0  0  0
  3 43  1  0  0  0  0
 18  4  1  6  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 23  2  0  0  0  0
 11 24  2  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGCAAAAAADBVAAAGgAACAAADBSgmAIwAMAAAgCAAiBCAAACAAAgAAAIiAAACIgJNiKAERCAcAAkwAEJmAeAwPAOwAACAAAQAADAAAYAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol

> <PUBCHEM_IUPAC_NAME>
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,4S,12S,13S)-3,4,12,13-tetrahydronaphtho[1,2-b]phenanthrene-3,4,12,13-tetrol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18O4/c23-19-8-7-13-15(20(19)24)6-5-11-9-17-12-3-1-2-4-14(12)21(25)22(26)18(17)10-16(11)13/h1-10,19-26H/t19-,20-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YQINXCSNGCDFCQ-CMOCDZPBSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
346.120509

> <PUBCHEM_MOLECULAR_FORMULA>
C22H18O4

> <PUBCHEM_MOLECULAR_WEIGHT>
346.37592

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(C(C3=C2C=C4C=CC5=C(C4=C3)C=CC(C5O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)[C@@H]([C@H](C3=C2C=C4C=CC5=C(C4=C3)C=C[C@@H]([C@H]5O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.120509

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6  1  5
10  11  8
10  23  8
11  24  8
12  15  8
13  16  8
13  19  8
15  20  8
19  20  8
8  2  6
23  25  8
24  26  8
25  26  8
17  3  5
18  4  6
5  14  8
5  7  8
7  16  8
9  12  8
9  13  8
9  14  8

$$$$