
 Ketanserin

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.2288    0.3948   -1.2566 C   0  0  0  0  0
    0.7359    0.0746   -1.3918 C   0  0  0  0  0
    0.3407   -1.1344   -0.6427 N   0  0  0  0  0
    0.7327   -1.0369    0.7696 C   0  0  0  0  0
    2.2339   -0.7888    0.9287 C   0  0  0  0  0
    2.6815    0.4833    0.2083 C   0  0  0  0  0
    2.1563    1.7557    0.8866 C   0  0  0  0  0
    1.4630    2.5829    0.2948 O   0  0  0  0  0
    2.4952    2.0323    2.3132 C   0  0  0  0  0
    1.5920    2.7980    3.0685 C   0  0  0  0  0
    1.8644    3.0926    4.4057 C   0  0  0  0  0
    3.0405    2.6279    4.9806 C   0  0  0  0  0
    3.9496    1.8753    4.2431 C   0  0  0  0  0
    3.6805    1.5768    2.9048 C   0  0  0  0  0
    3.3063    2.9124    6.2617 F   0  0  0  0  0
   -1.1253   -1.3268   -0.7857 C   0  0  0  0  0
   -1.6749   -2.6248   -0.1601 C   0  0  0  0  0
   -3.1205   -2.7529   -0.3206 N   0  0  0  0  0
   -3.9366   -2.1967    0.6670 C   0  0  0  0  0
   -3.5147   -1.5530    1.6254 O   0  0  0  0  0
   -5.3904   -2.4158    0.5240 C   0  0  0  0  0
   -6.2883   -1.9889    1.5073 C   0  0  0  0  0
   -7.6549   -2.2296    1.3462 C   0  0  0  0  0
   -8.1185   -2.8871    0.2053 C   0  0  0  0  0
   -7.2199   -3.3057   -0.7785 C   0  0  0  0  0
   -5.8552   -3.0700   -0.6110 C   0  0  0  0  0
   -4.9516   -3.4899   -1.5822 N   0  0  0  0  0
   -3.5971   -3.3467   -1.4771 C   0  0  0  0  0
   -2.8821   -3.7452   -2.3956 O   0  0  0  0  0
    2.8080   -0.3904   -1.7599 H   0  0  0  0  0
    2.4494    1.3304   -1.7848 H   0  0  0  0  0
    0.5247   -0.0773   -2.4579 H   0  0  0  0  0
    0.1385    0.9369   -1.0727 H   0  0  0  0  0
    0.1652   -0.2493    1.2822 H   0  0  0  0  0
    0.5204   -1.9792    1.2834 H   0  0  0  0  0
    2.4760   -0.7586    1.9958 H   0  0  0  0  0
    2.7847   -1.6451    0.5161 H   0  0  0  0  0
    3.7759    0.5490    0.2083 H   0  0  0  0  0
    0.6729    3.1670    2.6154 H   0  0  0  0  0
    1.1705    3.6826    4.9959 H   0  0  0  0  0
    4.8650    1.5319    4.7163 H   0  0  0  0  0
    4.4110    1.0025    2.3427 H   0  0  0  0  0
   -1.3698   -1.3489   -1.8555 H   0  0  0  0  0
   -1.6620   -0.4653   -0.3648 H   0  0  0  0  0
   -1.4562   -2.6616    0.9125 H   0  0  0  0  0
   -1.1813   -3.4922   -0.6176 H   0  0  0  0  0
   -5.9284   -1.4776    2.3977 H   0  0  0  0  0
   -8.3571   -1.9055    2.1116 H   0  0  0  0  0
   -9.1829   -3.0742    0.0836 H   0  0  0  0  0
   -7.5962   -3.8172   -1.6608 H   0  0  0  0  0
   -5.2738   -3.9485   -2.4247 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 28  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
Ketanserin

>  <PubChem CID>
3822

>  <Formula>
C22H22FN3O3

>  <Molecular Weight>
395.434000

>  <IUPAC Name>
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O

>  <InChI Std. ID>
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

>  <InChI Key>
FPCCSQOGAWCVBH-UHFFFAOYSA-N

