70617542
  -OEChem-04182423012D

 49 50  0     1  0  0  0  0  0999 V2000
    4.4217    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    4.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518    3.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4100    7.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0799    8.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    9.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    6.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    2.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4217    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4217    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1817    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0877    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    7.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    8.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    8.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9459    7.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    1.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4043    3.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    1.3907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    3.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6896    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3436    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1745    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9586    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6235    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7034    4.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    3.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6780    7.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8120    8.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9470    7.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    7.8662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 42  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 21  1  0  0  0  0
  3 45  1  0  0  0  0
  4 25  1  0  0  0  0
  4 48  1  0  0  0  0
  5 26  1  0  0  0  0
  5 49  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  1  1  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70617542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAABgAAAAAAAwYAAAAAAAAADBAAAAHgAQCAAADDzhmAYwDoLAAgCIAiDSCAACAAAgIAAIiIAOiMgLNiKCkROEcAEk0BGZmYfQ8LcOoAABAAAYQABQAAKAADCgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S)-2-(cyclobutylamino)tetralin-1,5,6-triol;fumaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-butenedioic acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-but-2-enedioic acid;(5<I>S</I>,6<I>S</I>)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

> <PUBCHEM_IUPAC_NAME>
(E)-but-2-enedioic acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-but-2-enedioic acid;(5S,6S)-6-(cyclobutylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S)-2-(cyclobutylamino)tetralin-1,5,6-triol;fumaric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19NO3.C4H4O4/c16-12-7-5-9-10(14(12)18)4-6-11(13(9)17)15-8-2-1-3-8;5-3(6)1-2-4(7)8/h5,7-8,11,13,15-18H,1-4,6H2;1-2H,(H,5,6)(H,7,8)/b;2-1+/t11-,13-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
QEROXSWVTSUPDR-GAXKKIFESA-N

> <PUBCHEM_EXACT_MASS>
365.14745207

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C1)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(C1)N[C@H]2CCC3=C([C@@H]2O)C=CC(=C3O)O.C(=C/C(=O)O)\C(=O)O

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.14745207

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
17  18  8
17  19  8
18  20  8
19  22  8
20  21  8
21  22  8
12  8  5

$$$$