9681
  -OEChem-05132421162D

 53 56  0     1  0  0  0  0  0999 V2000
    3.7398    0.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.9772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    0.4803    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.2599   -3.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6000    1.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -0.5612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3898   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219   -1.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    0.4872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3739    1.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1219   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3898   -2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558   -2.5612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -0.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719   -3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7398   -2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1436    0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798   -2.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -4.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718   -3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7212   -4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282    3.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952   -0.1419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7324   -1.1689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3339   -0.4786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4706    1.1072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7748    1.4809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9766    1.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -0.8706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3576   -2.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    0.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841    1.2740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8399    1.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9465   -2.2519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -4.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9337   -3.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1357    2.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7344    1.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1711   -4.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0072   -5.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2713   -4.3112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683    1.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    3.3752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380    4.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    3.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.7818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    4.5972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 25  1  0  0  0  0
  2 53  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  1  0  0  0  0
  5 18  1  0  0  0  0
 22  5  1  1  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  1  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  1  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFjB8AAAHgAQCAAADSjhngY+wPPMEgCoAzV3VACCgCAxAiAI2KE4ZJgKMOrA0ZGEYAhklgDYyAcQgMAOgAAAQAASAAAQAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6aR,9R)-N-[(1S)-1-(hydroxymethyl)propyl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <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]-4,7-dimethyl-6,6<I>a</I>,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_NAME>
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6aR,9R)-4,7-dimethyl-N-[(2S)-1-oxidanylbutan-2-yl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6aR,9R)-4,7-dimethyl-N-[(1S)-1-methylolpropyl]-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15+,19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KPJZHOPZRAFDTN-ZRGWGRIASA-N

> <PUBCHEM_XLOGP3>
2.3

> <PUBCHEM_EXACT_MASS>
353.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
353.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CO)NC(=O)C1CN(C2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CN(C4=CC=CC(=C34)C2=C1)C)C

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
11  16  8
12  13  8
12  19  8
13  15  8
15  20  8
19  21  8
20  21  8
4  15  8
4  16  8
22  5  5
6  27  5
9  18  5

$$$$