
 Pentiapine

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.0069   -1.5412    0.0477 C   0  0  0  0  0
    2.2913   -1.7297   -0.6240 N   0  0  0  0  0
    2.1985   -2.7259   -1.7147 C   0  0  0  0  0
    1.5098   -2.2201   -3.0040 C   0  0  0  0  0
    2.1613   -0.9846   -3.4974 N   0  0  0  0  0
    2.1253    0.0587   -2.4401 C   0  0  0  0  0
    2.8261   -0.4539   -1.1567 C   0  0  0  0  0
    3.2937   -1.0240   -4.3362 C   0  0  0  0  0
    4.1923   -0.0794   -4.2416 N   0  0  0  0  0
    5.2823    0.0909   -5.1157 C   0  0  0  0  0
    5.4515    1.3705   -5.6625 C   0  0  0  0  0
    6.5241    1.6634   -6.5075 C   0  0  0  0  0
    7.4595    0.6785   -6.8033 C   0  0  0  0  0
    7.3171   -0.5982   -6.2607 C   0  0  0  0  0
    6.2320   -0.8977   -5.4234 C   0  0  0  0  0
    6.0516   -2.5734   -4.8407 S   0  0  0  0  0
    4.5122   -2.8262   -5.5942 C   0  0  0  0  0
    4.2512   -3.7890   -6.4511 N   0  0  0  0  0
    2.9279   -3.6434   -6.7576 C   0  0  0  0  0
    2.3774   -2.5988   -6.0574 C   0  0  0  0  0
    3.3992   -2.0711   -5.2862 N   0  0  0  0  0
    1.1197   -0.8550    0.8940 H   0  0  0  0  0
    0.6500   -2.4900    0.4639 H   0  0  0  0  0
    0.2273   -1.1455   -0.6102 H   0  0  0  0  0
    1.6897   -3.6292   -1.3594 H   0  0  0  0  0
    3.2198   -3.0396   -1.9677 H   0  0  0  0  0
    1.5064   -3.0256   -3.7387 H   0  0  0  0  0
    0.4531   -1.9995   -2.8033 H   0  0  0  0  0
    2.5862    0.9959   -2.7745 H   0  0  0  0  0
    1.0788    0.3070   -2.2242 H   0  0  0  0  0
    3.8915   -0.6089   -1.3727 H   0  0  0  0  0
    2.7898    0.3196   -0.3810 H   0  0  0  0  0
    4.7307    2.1495   -5.4236 H   0  0  0  0  0
    6.6280    2.6606   -6.9279 H   0  0  0  0  0
    8.2979    0.8997   -7.4606 H   0  0  0  0  0
    8.0478   -1.3647   -6.5092 H   0  0  0  0  0
    2.4408   -4.2998   -7.4664 H   0  0  0  0  0
    1.3836   -2.1728   -6.0404 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
M  END

>  <Chemical Name>
Pentiapine

>  <PubChem CID>
54742

>  <Formula>
C15H17N5S

>  <Molecular Weight>
299.396000

>  <IUPAC Name>
5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=NC=CN24

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=NC=CN24

>  <InChI Std. ID>
InChI=1S/C15H17N5S/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15/h2-7H,8-11H2,1H3

>  <InChI Key>
FACMWMBWGSPRKO-UHFFFAOYSA-N

