
 haloperidol

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.7705    1.9699   -0.1543 C   0  0  0  0  0
    0.9021    1.6099    1.0514 C   0  0  0  0  0
    0.2165    0.3263    0.8358 N   0  0  0  0  0
    1.1879   -0.7594    0.6544 C   0  0  0  0  0
    2.0800   -0.5035   -0.5636 C   0  0  0  0  0
    2.7824    0.8631   -0.5063 C   0  0  0  0  0
    3.5368    1.1053   -1.8219 C   0  0  0  0  0
    2.9567    1.7764   -2.9141 C   0  0  0  0  0
    3.6693    1.9837   -4.1011 C   0  0  0  0  0
    4.9691    1.5062   -4.2236 C   0  0  0  0  0
    5.5600    0.8144   -3.1728 C   0  0  0  0  0
    4.8468    0.6123   -1.9870 C   0  0  0  0  0
    5.8448    1.7686   -5.6811 Cl  0  0  0  0  0
    3.7773    0.8326    0.5341 O   0  0  0  0  0
   -0.7159    0.0688    1.9495 C   0  0  0  0  0
   -1.6881   -1.0981    1.7085 C   0  0  0  0  0
   -2.4951   -0.9949    0.4105 C   0  0  0  0  0
   -3.5576    0.0937    0.4399 C   0  0  0  0  0
   -3.7512    0.8002    1.4279 O   0  0  0  0  0
   -4.4248    0.2814   -0.7658 C   0  0  0  0  0
   -4.2957   -0.5112   -1.9156 C   0  0  0  0  0
   -5.1534   -0.3156   -3.0027 C   0  0  0  0  0
   -6.1335    0.6689   -2.9412 C   0  0  0  0  0
   -6.2719    1.4675   -1.8136 C   0  0  0  0  0
   -5.4176    1.2747   -0.7254 C   0  0  0  0  0
   -6.9557    0.8468   -3.9828 F   0  0  0  0  0
    1.0862    2.1642   -0.9870 H   0  0  0  0  0
    2.2973    2.9087    0.0579 H   0  0  0  0  0
    0.1619    2.4111    1.1742 H   0  0  0  0  0
    1.5013    1.5902    1.9704 H   0  0  0  0  0
    1.8013   -0.8923    1.5544 H   0  0  0  0  0
    0.6742   -1.7104    0.4784 H   0  0  0  0  0
    2.8222   -1.3115   -0.6194 H   0  0  0  0  0
    1.4639   -0.5728   -1.4711 H   0  0  0  0  0
    1.9384    2.1530   -2.8727 H   0  0  0  0  0
    3.2000    2.5177   -4.9229 H   0  0  0  0  0
    6.5734    0.4323   -3.2634 H   0  0  0  0  0
    5.3304    0.0703   -1.1765 H   0  0  0  0  0
    3.3399    0.6785    1.3852 H   0  0  0  0  0
   -1.3148    0.9695    2.1312 H   0  0  0  0  0
   -0.1593   -0.1185    2.8777 H   0  0  0  0  0
   -2.3732   -1.1585    2.5641 H   0  0  0  0  0
   -1.1335   -2.0431    1.7023 H   0  0  0  0  0
   -3.0125   -1.9498    0.2658 H   0  0  0  0  0
   -1.8294   -0.8270   -0.4403 H   0  0  0  0  0
   -3.5427   -1.2902   -1.9914 H   0  0  0  0  0
   -5.0662   -0.9270   -3.8959 H   0  0  0  0  0
   -7.0434    2.2306   -1.7840 H   0  0  0  0  0
   -5.5337    1.8999    0.1588 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
haloperidol

>  <PubChem CID>
3559

>  <Formula>
C21H23ClFNO2

>  <Molecular Weight>
375.868000

>  <IUPAC Name>
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2

>  <InChI Key>
LNEPOXFFQSENCJ-UHFFFAOYSA-N

