23723167
  -OEChem-04262406392D

 75 76  0     1  0  0  0  0  0999 V2000
    6.2462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   14.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   10.7066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725    8.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7462    2.4984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   11.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725   12.4618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   10.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   10.7298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725    8.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   12.9618    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4766   13.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   11.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   12.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106   11.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   13.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888   11.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   12.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725    9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725    9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725    9.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725   11.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    8.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8725   10.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    7.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725    6.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725    5.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082   13.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   13.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   13.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   10.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   10.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   13.5445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.0695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   11.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4551   12.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   13.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899   11.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4801   10.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9551   11.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2648   12.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899   10.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9801   10.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   12.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   11.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898    9.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801    9.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9551   11.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648   12.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2648    9.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9551    9.6517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0625   12.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    9.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825   12.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4925   10.7298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9925    8.1317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    7.6642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    6.8672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    6.0011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8474    6.7982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3355    5.8436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5625    4.9967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4094    5.2236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2093    2.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 75  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 31  2  0  0  0  0
  5 73  1  0  0  0  0
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  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
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  8 22  1  0  0  0  0
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  9 24  1  0  0  0  0
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  9 26  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  1  0  0  0  0
 10 65  1  0  0  0  0
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 12 37  1  0  0  0  0
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 13 15  1  0  0  0  0
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 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
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 29 32  1  0  0  0  0
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 30 32  2  0  0  0  0
 30 63  1  0  0  0  0
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 34 35  1  0  0  0  0
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 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23723167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
694

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBAAAAHgAQCAAADCjBmAQzwIPAAACIAiVSUACCAAAlAgAIiIGIZMiIYDrA1bGUIYholyLIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propyl-benzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]-1-piperazinyl]-N-propylbenzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[4-(1,3-dioxo-6,7,8,8<I>a</I>-tetrahydro-5<I>H</I>-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-<I>N</I>-propylbenzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[4-[4-(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazin-1-yl]-N-propylbenzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[4-[1,3-bis(oxidanylidene)-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]butyl]piperazin-1-yl]-N-propyl-benzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[4-(1,3-diketo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)butyl]piperazino]-N-propyl-benzamide;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H37N5O3.ClH.H2O/c1-2-12-26-23(31)20-9-3-4-10-21(20)28-18-16-27(17-19-28)13-7-8-15-30-24(32)22-11-5-6-14-29(22)25(30)33;;/h3-4,9-10,22H,2,5-8,11-19H2,1H3,(H,26,31);1H;1H2

> <PUBCHEM_IUPAC_INCHIKEY>
JWCLAJCZHJSAEL-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
509.2768825

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40ClN5O4

> <PUBCHEM_MOLECULAR_WEIGHT>
510.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC(=O)C1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4CCCCN4C3=O.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCNC(=O)C1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4CCCCN4C3=O.O.Cl

> <PUBCHEM_CACTVS_TPSA>
77.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
509.2768825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  3
26  27  8
26  28  8
27  29  8
28  30  8
29  32  8
30  32  8

$$$$