45479730
  -OEChem-05102423392D

 60 62  0     1  0  0  0  0  0999 V2000
    7.7647    5.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852    8.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4641    3.3638    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8660    3.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    3.3638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    5.2308    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   12.2849    1.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6249    6.7344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    4.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4148    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    5.2377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3988    5.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1468    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4148    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2808    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1686    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7647    1.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6288    5.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3988    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4967    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570    7.2310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8929    6.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7531    8.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0250    7.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0202    4.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3589    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4956    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7998    6.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    6.2345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    3.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4724    5.1802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7091    6.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    6.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3826    1.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9715    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4012    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1607    7.0464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2927    7.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    6.2512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    6.2543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3641    8.1257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9630    8.8144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3329    7.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    7.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7170    6.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828    9.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 28  1  0  0  0  0
  2 58  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 33  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 46  1  0  0  0  0
  9 22  1  0  0  0  0
 26  9  1  1  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 11 16  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 22  1  1  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 60  1  0  0  0  0
M  CHG  2   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
45479730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
657

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgAQCAAADSjhngY+yPPJkgCoAzX3XACCgCAxAiAI2aE4ZNgKNOrA0ZGEcAhklgDYyYcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-2-butenedioate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>a</I><I>R</I>,9<I>R</I>)-<I>N</I>-[(2<I>S</I>)-1-hydroxybutan-2-yl]-7-methyl-6,6<I>a</I>,8,9-tetrahydro-4<I>H</I>-indolo[4,3-fg]quinoline-9-carboxamide;(<I>Z</I>)-but-2-enedioate

> <PUBCHEM_IUPAC_NAME>
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R)-7-methyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(Z)-but-2-enedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R)-7-methyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;maleate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t13-,14+,18-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NOFOWWRHEPHDCY-DAUURJMHSA-L

> <PUBCHEM_EXACT_MASS>
453.18998559

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O6-2

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=CC(=O)[O-])C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C\C(=O)[O-])\C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.18998559

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  34  5
13  22  5
15  17  8
15  21  8
16  17  8
16  23  8
17  19  8
19  24  8
23  25  8
24  25  8
8  19  8
8  21  8
26  9  5

$$$$