
 BENPERIDOL

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.8164    1.2158    0.0241 C   0  0  0  0  0
   -0.7044    1.2108    0.0749 C   0  0  0  0  0
   -1.3172    0.0842   -0.6463 N   0  0  0  0  0
   -0.6957   -1.2147   -0.3437 C   0  0  0  0  0
    0.8373   -1.2177   -0.2259 C   0  0  0  0  0
    1.3840   -0.0722    0.6371 C   0  0  0  0  0
    1.1464   -0.1894    2.0861 N   0  0  0  0  0
    1.5923    0.7519    3.0475 C   0  0  0  0  0
    2.3694    1.8846    2.9324 C   0  0  0  0  0
    2.6233    2.6207    4.0998 C   0  0  0  0  0
    2.1139    2.2087    5.3464 C   0  0  0  0  0
    1.3525    1.0460    5.4587 C   0  0  0  0  0
    1.1219    0.3426    4.2951 C   0  0  0  0  0
    0.4457   -0.8503    4.1369 N   0  0  0  0  0
    0.4964   -1.2349    2.7911 C   0  0  0  0  0
    0.0499   -2.2936    2.3836 O   0  0  0  0  0
   -2.7570    0.0747   -0.2891 C   0  0  0  0  0
   -3.6264   -0.9680   -1.0080 C   0  0  0  0  0
   -5.0555   -0.9742   -0.4455 C   0  0  0  0  0
   -5.8604    0.2565   -0.8276 C   0  0  0  0  0
   -5.4292    1.1131   -1.5966 O   0  0  0  0  0
   -7.2441    0.4172   -0.2904 C   0  0  0  0  0
   -8.0888    1.3436   -0.9235 C   0  0  0  0  0
   -9.3989    1.5284   -0.4788 C   0  0  0  0  0
   -9.8597    0.7957    0.6059 C   0  0  0  0  0
   -9.0348   -0.1171    1.2548 C   0  0  0  0  0
   -7.7241   -0.3125    0.8065 C   0  0  0  0  0
  -11.1162    0.9696    1.0341 F   0  0  0  0  0
    1.1475    1.3055   -1.0196 H   0  0  0  0  0
    1.1806    2.1146    0.5274 H   0  0  0  0  0
   -1.0599    2.1468   -0.3731 H   0  0  0  0  0
   -1.0196    1.2252    1.1272 H   0  0  0  0  0
   -1.1365   -1.6290    0.5659 H   0  0  0  0  0
   -0.9520   -1.9161   -1.1474 H   0  0  0  0  0
    1.1864   -2.1894    0.1427 H   0  0  0  0  0
    1.2557   -1.1175   -1.2370 H   0  0  0  0  0
    2.4755   -0.0605    0.5222 H   0  0  0  0  0
    2.7938    2.2046    1.9898 H   0  0  0  0  0
    3.2306    3.5216    4.0427 H   0  0  0  0  0
    2.3276    2.8017    6.2340 H   0  0  0  0  0
    0.9700    0.7119    6.4136 H   0  0  0  0  0
    0.0319   -1.4204    4.8566 H   0  0  0  0  0
   -3.1660    1.0702   -0.5026 H   0  0  0  0  0
   -2.8613   -0.0761    0.7951 H   0  0  0  0  0
   -3.2145   -1.9721   -0.8626 H   0  0  0  0  0
   -3.6327   -0.7710   -2.0866 H   0  0  0  0  0
   -5.0063   -1.0610    0.6444 H   0  0  0  0  0
   -5.5851   -1.8494   -0.8428 H   0  0  0  0  0
   -7.7289    1.9215   -1.7742 H   0  0  0  0  0
  -10.0561    2.2371   -0.9735 H   0  0  0  0  0
   -9.4193   -0.6709    2.1070 H   0  0  0  0  0
   -7.1009   -1.0270    1.3370 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
BENPERIDOL

>  <PubChem CID>
16363

>  <Formula>
C22H24FN3O2

>  <Molecular Weight>
381.451000

>  <IUPAC Name>
3-[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl]-1H-benzimidazol-2-one

>  <XlogP>
3.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)

>  <InChI Key>
FEBOTPHFXYHVPL-UHFFFAOYSA-N

