
 spiperone

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.1246    1.2196   -1.3205 C   0  0  0  0  0
    2.4824    0.7641   -0.7704 C   0  0  0  0  0
    2.4295   -0.1760    0.3524 N   0  0  0  0  0
    1.6581   -1.3512   -0.0499 C   0  0  0  0  0
    0.1992   -1.0672   -0.3722 C   0  0  0  0  0
   -0.0286    0.1953   -1.2262 C   0  0  0  0  0
   -1.2003    0.9547   -0.5461 C   0  0  0  0  0
   -1.2309    1.4627    0.5624 O   0  0  0  0  0
   -2.2660    0.9665   -1.4058 N   0  0  0  0  0
   -2.0659    0.1774   -2.5619 C   0  0  0  0  0
   -0.6455   -0.1377   -2.5564 N   0  0  0  0  0
   -0.1182   -0.9306   -3.5600 C   0  0  0  0  0
   -0.9343   -1.5670   -4.5181 C   0  0  0  0  0
   -0.4136   -2.3506   -5.5578 C   0  0  0  0  0
    0.9569   -2.5126   -5.6859 C   0  0  0  0  0
    1.7943   -1.8968   -4.7683 C   0  0  0  0  0
    1.2573   -1.1272   -3.7253 C   0  0  0  0  0
    1.9897    0.4868    1.5913 C   0  0  0  0  0
    1.9639   -0.3985    2.8473 C   0  0  0  0  0
    3.2925   -1.0833    3.1649 C   0  0  0  0  0
    4.4074   -0.0908    3.4394 C   0  0  0  0  0
    4.2083    1.0163    3.9312 O   0  0  0  0  0
    5.8012   -0.4963    3.1096 C   0  0  0  0  0
    6.2046   -1.8377    3.1504 C   0  0  0  0  0
    7.5180   -2.1771    2.8179 C   0  0  0  0  0
    8.4154   -1.1790    2.4510 C   0  0  0  0  0
    8.0301    0.1562    2.4208 C   0  0  0  0  0
    6.7204    0.5015    2.7577 C   0  0  0  0  0
    9.6707   -1.5111    2.1249 F   0  0  0  0  0
    1.2626    1.5525   -2.3574 H   0  0  0  0  0
    0.8616    2.1364   -0.7751 H   0  0  0  0  0
    3.0692    0.3019   -1.5722 H   0  0  0  0  0
    3.0742    1.6474   -0.4951 H   0  0  0  0  0
    1.7152   -2.1301    0.7195 H   0  0  0  0  0
    2.1399   -1.8074   -0.9240 H   0  0  0  0  0
   -0.2267   -1.9530   -0.8602 H   0  0  0  0  0
   -0.3393   -0.9914    0.5822 H   0  0  0  0  0
   -3.1492    1.3597   -1.1216 H   0  0  0  0  0
   -2.6916   -0.7154   -2.4594 H   0  0  0  0  0
   -2.3635    0.7621   -3.4379 H   0  0  0  0  0
   -2.0164   -1.4833   -4.4805 H   0  0  0  0  0
   -1.0871   -2.8267   -6.2662 H   0  0  0  0  0
    1.3685   -3.1073   -6.4958 H   0  0  0  0  0
    2.8725   -1.9997   -4.8614 H   0  0  0  0  0
    1.9666   -0.6556   -3.0637 H   0  0  0  0  0
    0.9970    0.9278    1.4759 H   0  0  0  0  0
    2.6648    1.3299    1.7863 H   0  0  0  0  0
    1.1845   -1.1630    2.7480 H   0  0  0  0  0
    1.6649    0.2268    3.6983 H   0  0  0  0  0
    3.5698   -1.7426    2.3374 H   0  0  0  0  0
    3.1728   -1.7011    4.0630 H   0  0  0  0  0
    5.5188   -2.6250    3.4487 H   0  0  0  0  0
    7.8481   -3.2111    2.8437 H   0  0  0  0  0
    8.7478    0.9190    2.1354 H   0  0  0  0  0
    6.4132    1.5458    2.7359 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 18  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 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
spiperone

>  <PubChem CID>
5265

>  <Formula>
C23H26FN3O2

>  <Molecular Weight>
395.478000

>  <IUPAC Name>
8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

>  <InChI Key>
DKGZKTPJOSAWFA-UHFFFAOYSA-N

