
 FLUPERLAPINE

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.8480   -0.0378   -0.1604 C   0  0  0  0  0
    2.1520   -0.6145    0.1598 N   0  0  0  0  0
    2.3618   -1.9070   -0.5262 C   0  0  0  0  0
    2.6218   -1.8180   -2.0463 C   0  0  0  0  0
    3.7341   -0.8899   -2.3434 N   0  0  0  0  0
    3.5396    0.4361   -1.7164 C   0  0  0  0  0
    3.2557    0.3017   -0.2041 C   0  0  0  0  0
    4.3423   -0.9370   -3.6060 C   0  0  0  0  0
    4.4775    0.1781   -4.2766 N   0  0  0  0  0
    5.0899    0.2932   -5.5325 C   0  0  0  0  0
    4.8252   -0.5688   -6.6126 C   0  0  0  0  0
    3.9426   -1.7698   -6.3997 C   0  0  0  0  0
    4.5838   -2.7053   -5.4100 C   0  0  0  0  0
    5.0031   -3.9866   -5.7990 C   0  0  0  0  0
    5.6514   -4.8254   -4.8903 C   0  0  0  0  0
    5.8960   -4.3928   -3.5884 C   0  0  0  0  0
    5.4836   -3.1219   -3.1896 C   0  0  0  0  0
    4.8223   -2.2787   -4.0938 C   0  0  0  0  0
    5.4319   -0.3422   -7.8605 C   0  0  0  0  0
    6.2860    0.7442   -8.0365 C   0  0  0  0  0
    6.5310    1.5975   -6.9693 C   0  0  0  0  0
    5.9391    1.3846   -5.7307 C   0  0  0  0  0
    7.3482    2.6455   -7.1400 F   0  0  0  0  0
    0.6996    0.8957    0.3937 H   0  0  0  0  0
    0.0464   -0.7155    0.1535 H   0  0  0  0  0
    0.7151    0.1748   -1.2257 H   0  0  0  0  0
    1.5111   -2.5733   -0.3378 H   0  0  0  0  0
    3.2273   -2.3941   -0.0571 H   0  0  0  0  0
    2.8351   -2.8286   -2.4083 H   0  0  0  0  0
    1.7201   -1.4785   -2.5700 H   0  0  0  0  0
    4.4466    1.0418   -1.8323 H   0  0  0  0  0
    2.7186    0.9653   -2.2149 H   0  0  0  0  0
    4.1663   -0.0701    0.2849 H   0  0  0  0  0
    3.0760    1.2949    0.2255 H   0  0  0  0  0
    2.9521   -1.4580   -6.0444 H   0  0  0  0  0
    3.7645   -2.2856   -7.3517 H   0  0  0  0  0
    4.8404   -4.3344   -6.8167 H   0  0  0  0  0
    5.9778   -5.8143   -5.2030 H   0  0  0  0  0
    6.4107   -5.0425   -2.8853 H   0  0  0  0  0
    5.6793   -2.7844   -2.1745 H   0  0  0  0  0
    5.2478   -1.0146   -8.6948 H   0  0  0  0  0
    6.7619    0.9300   -8.9937 H   0  0  0  0  0
    6.1370    2.0730   -4.9161 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 18  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 19 20  2  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
FLUPERLAPINE

>  <PubChem CID>
49381

>  <Formula>
C19H20FN3

>  <Molecular Weight>
309.388000

>  <IUPAC Name>
3-fluoro-6-(4-methylpiperazin-1-yl)-11H-benzo[c][1]benzazepine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F

>  <InChI Std. ID>
InChI=1S/C19H20FN3/c1-22-8-10-23(11-9-22)19-17-5-3-2-4-14(17)12-15-6-7-16(20)13-18(15)21-19/h2-7,13H,8-12H2,1H3

>  <InChI Key>
OBWGMKKHCLHVIE-UHFFFAOYSA-N

