17755150
  -OEChem-04192403042D

 56 60  0     1  0  0  0  0  0999 V2000
    6.5188   -4.0284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -2.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616    1.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829    3.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -1.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -1.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5188   -0.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2081   -3.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    2.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936    4.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2917   -3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   -3.1392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7917   -2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8206   -1.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -0.9016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -1.1592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -3.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346   -3.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -0.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -1.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -2.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -3.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9468    2.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1112    1.4333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1606    0.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539    1.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7838    3.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    2.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    2.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8333    2.8215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    3.8358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2862    4.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    4.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9817   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017   -0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017   -3.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4117   -2.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 30  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  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 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17755150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
624

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAAAHgBQAAAHgAAAAAADCjBmAQywIMAAACIAiVSUACCAAAlAgAIiAEIZMgIYDrA1ZGUIQhghgDIyYcciMCOwAACAAAQAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3R)-3-[2-(4-methyl-1-piperazinyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

> <PUBCHEM_IUPAC_NAME>
(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R)-3-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-3-[2-keto-2-(4-methylpiperazino)ethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopent[f]isoindol-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O2/c1-25-10-12-26(13-11-25)23(28)16-22-20-14-17-6-5-7-18(17)15-21(20)24(29)27(22)19-8-3-2-4-9-19/h2-4,8-9,14-15,22H,5-7,10-13,16H2,1H3/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MBGOHVUPIPFVMM-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
389.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C(=O)CC2C3=C(C=C4CCCC4=C3)C(=O)N2C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C(=O)C[C@@H]2C3=C(C=C4CCCC4=C3)C(=O)N2C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
43.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
23  25  8
23  26  8
25  27  8
26  28  8
27  29  8
28  29  8
6  10  5
7  14  8
7  9  8
8  11  8
8  14  8
9  16  8

$$$$