45479742
  -OEChem-05132415182D

 44 45  0     1  0  0  0  0  0999 V2000
    0.4166    2.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    6.4869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8053    8.4869    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5373    6.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    6.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331    1.5625    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4213    3.1000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9213    1.5611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7303    2.1489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2310    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2251    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4213    3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846    1.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    3.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    2.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7158    3.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    7.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033    6.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    7.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187    2.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248    0.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    0.0007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.4883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479    1.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767    0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752    1.2799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0746    2.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    2.4599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122    1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5107    3.5446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3735    4.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5075    4.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9348    4.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    4.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403    8.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5373    9.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  6  0  0  0
  9 25  1  6  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
M  CHG  2   2  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45479742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
404

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAWAFgBAAAAHgAACAAADgzBmAQzzoMAAgCIAiTSSACCAAAhIgAIiAAObMiIJiLCkZOEcAhswBPI2aew0PIPgEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-2-butenedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,8<I>b</I><I>S</I>)-3,4,8<I>b</I>-trimethyl-2,3<I>a</I>-dihydro-1<I>H</I>-pyrrolo[2,3-b]indol-7-ol;(<I>Z</I>)-but-2-enedioate

> <PUBCHEM_IUPAC_NAME>
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrol[2,3-b]indol-7-ol;maleate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18N2O.C4H4O4/c1-13-6-7-14(2)12(13)15(3)11-5-4-9(16)8-10(11)13;5-3(6)1-2-4(7)8/h4-5,8,12,16H,6-7H2,1-3H3;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t12-,13+;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
PBZRRADJWNBPNY-FFWXGFFISA-L

> <PUBCHEM_EXACT_MASS>
332.13722174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O5-2

> <PUBCHEM_MOLECULAR_WEIGHT>
332.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCN(C1N(C3=C2C=C(C=C3)O)C)C.C(=CC(=O)[O-])C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)O)C)C.C(=C\C(=O)[O-])\C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.13722174

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
11  16  8
13  18  8
16  19  8
18  20  8
19  20  8
8  14  6
9  25  6

$$$$