
 IPSAPIRONE

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.4507    1.3247   -0.2483 C   0  0  0  0  0
   -1.0014    0.9693    0.1424 C   0  0  0  0  0
   -1.3817   -0.3502   -0.3784 N   0  0  0  0  0
   -0.4068   -1.4319   -0.1815 C   0  0  0  0  0
    1.0290   -0.9723   -0.5355 C   0  0  0  0  0
    1.4656    0.3010    0.0933 N   0  0  0  0  0
    1.6580    0.1236    1.5412 C   0  0  0  0  0
    2.2720    1.3519    2.2273 C   0  0  0  0  0
    2.5474    1.0584    3.7037 C   0  0  0  0  0
    3.1924    2.2503    4.4071 C   0  0  0  0  0
    3.4145    1.9370    5.8186 N   0  0  0  0  0
    4.3004    0.9684    6.3403 C   0  0  0  0  0
    5.0028    0.2184    5.6896 O   0  0  0  0  0
    4.2476    1.0067    7.8125 C   0  0  0  0  0
    4.9359    0.1727    8.6794 C   0  0  0  0  0
    4.7543    0.3588   10.0538 C   0  0  0  0  0
    3.8976    1.3662   10.5375 C   0  0  0  0  0
    3.2050    2.2000    9.6562 C   0  0  0  0  0
    3.4010    1.9918    8.3035 C   0  0  0  0  0
    2.6605    2.8704    6.9973 S   0  0  0  0  0
    1.2448    2.5865    6.9909 O   0  0  0  0  0
    3.2080    4.2052    6.9685 O   0  0  0  0  0
   -2.6957   -0.7181   -0.0799 C   0  0  0  0  0
   -3.0472   -2.0129   -0.1811 N   0  0  0  0  0
   -4.3245   -2.3424    0.0889 C   0  0  0  0  0
   -5.2780   -1.4344    0.4665 C   0  0  0  0  0
   -4.8394   -0.1398    0.5482 C   0  0  0  0  0
   -3.5745    0.2353    0.2810 N   0  0  0  0  0
    0.4872    1.4762   -1.3362 H   0  0  0  0  0
    0.7195    2.2973    0.1768 H   0  0  0  0  0
   -1.6503    1.7488   -0.2767 H   0  0  0  0  0
   -1.1045    0.9967    1.2348 H   0  0  0  0  0
   -0.4313   -1.7808    0.8592 H   0  0  0  0  0
   -0.6427   -2.2874   -0.8271 H   0  0  0  0  0
    1.7391   -1.7728   -0.2927 H   0  0  0  0  0
    1.0946   -0.8467   -1.6248 H   0  0  0  0  0
    2.3500   -0.7152    1.6940 H   0  0  0  0  0
    0.7257   -0.1464    2.0501 H   0  0  0  0  0
    1.5955    2.2109    2.1623 H   0  0  0  0  0
    3.2069    1.6293    1.7250 H   0  0  0  0  0
    3.1995    0.1805    3.7802 H   0  0  0  0  0
    1.6091    0.7968    4.2092 H   0  0  0  0  0
    2.5468    3.1306    4.3067 H   0  0  0  0  0
    4.1517    2.5037    3.9421 H   0  0  0  0  0
    5.5943   -0.6046    8.3008 H   0  0  0  0  0
    5.2811   -0.2826   10.7582 H   0  0  0  0  0
    3.7751    1.4931   11.6120 H   0  0  0  0  0
    2.5411    2.9783   10.0201 H   0  0  0  0  0
   -4.5606   -3.3971   -0.0142 H   0  0  0  0  0
   -6.2979   -1.7170    0.6806 H   0  0  0  0  0
   -5.5079    0.6651    0.8379 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
IPSAPIRONE

>  <PubChem CID>
56971

>  <Formula>
C19H23N5O3S

>  <Molecular Weight>
401.485000

>  <IUPAC Name>
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4

>  <InChI Std. ID>
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2

>  <InChI Key>
TZJUVVIWVWFLCD-UHFFFAOYSA-N

