70617374
  -OEChem-05072419172D

 58 59  0     1  0  0  0  0  0999 V2000
    6.5991    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3475    4.3446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1292    3.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    8.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4988    7.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    6.6738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    9.1738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    1.8100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5991    1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7331    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3591    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2652    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    8.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6327    8.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1225    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3519    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    1.4771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8808    4.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6674    3.0262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9007    8.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    7.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6317    7.8638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0357    7.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  6  0  0  0
  1 46  1  0  0  0  0
  2 17  1  0  0  0  0
  2 48  1  0  0  0  0
  3 20  1  0  0  0  0
  3 51  1  0  0  0  0
  4 30  1  0  0  0  0
  4 57  1  0  0  0  0
  5 31  1  0  0  0  0
  5 58  1  0  0  0  0
  6 30  2  0  0  0  0
  7 31  2  0  0  0  0
  9  8  1  1  0  0  0
  8 15  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70617374

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAHgAQCAAADDzhmAYyDoLAAgCIAiDSCAACAAAgIAAIiIAOiMgLNiKCkROEcAEk0BGZmYfQ8LcOoAABAAAYQABQAAKAADCgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
fumaric acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
fumaric acid;(1S,2S)-2-[(1-methyl-2-phenyl-ethyl)amino]tetralin-1,5,6-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23NO3.C4H4O4/c1-12(11-13-5-3-2-4-6-13)20-16-9-7-15-14(18(16)22)8-10-17(21)19(15)23;5-3(6)1-2-4(7)8/h2-6,8,10,12,16,18,20-23H,7,9,11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,16-,18-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
LOUBZIGCOXTKBO-ONCQOJIKSA-N

> <PUBCHEM_EXACT_MASS>
429.17875220

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27NO7

> <PUBCHEM_MOLECULAR_WEIGHT>
429.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)NC2CCC3=C(C2O)C=CC(=C3O)O.C(=CC(=O)O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=CC=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>
429.17875220

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  1  6
13  14  8
13  18  8
14  17  8
15  19  3
17  20  8
18  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
9  8  5

$$$$