
 Butanserin

 57 60  0  0  0  0  0  0  0  0999 V2000
   -1.2090    2.2425   -0.9957 C   0  0  0  0  0
   -2.3144    1.3815   -0.3762 C   0  0  0  0  0
   -2.5253    0.1138   -1.1029 N   0  0  0  0  0
   -1.2723   -0.6455   -1.2136 C   0  0  0  0  0
   -0.1686    0.1696   -1.8911 C   0  0  0  0  0
    0.1129    1.4784   -1.1513 C   0  0  0  0  0
    0.7981    1.2501    0.2029 C   0  0  0  0  0
    0.3185    1.6469    1.2639 O   0  0  0  0  0
    2.1017    0.5266    0.2605 C   0  0  0  0  0
    3.0255    0.5644   -0.7919 C   0  0  0  0  0
    4.2297   -0.1376   -0.6856 C   0  0  0  0  0
    4.5067   -0.8644    0.4679 C   0  0  0  0  0
    3.6053   -0.9004    1.5245 C   0  0  0  0  0
    2.4022   -0.1999    1.4237 C   0  0  0  0  0
    5.6614   -1.5357    0.5622 F   0  0  0  0  0
   -3.5755   -0.6623   -0.4063 C   0  0  0  0  0
   -4.0050   -1.9345   -1.1481 C   0  0  0  0  0
   -5.1104   -2.6787   -0.3919 C   0  0  0  0  0
   -5.4877   -3.9685   -1.1248 C   0  0  0  0  0
   -6.4983   -4.7395   -0.4111 N   0  0  0  0  0
   -7.8375   -4.4729   -0.6919 C   0  0  0  0  0
   -8.2192   -3.5855   -1.4513 O   0  0  0  0  0
   -8.8370   -5.3305   -0.0262 C   0  0  0  0  0
  -10.2009   -5.2040   -0.3083 C   0  0  0  0  0
  -11.1176   -6.0462    0.3223 C   0  0  0  0  0
  -10.6717   -7.0053    1.2339 C   0  0  0  0  0
   -9.3093   -7.1244    1.5200 C   0  0  0  0  0
   -8.3952   -6.2848    0.8830 C   0  0  0  0  0
   -7.0349   -6.4001    1.1538 N   0  0  0  0  0
   -6.0692   -5.6541    0.5386 C   0  0  0  0  0
   -4.8912   -5.8290    0.8480 O   0  0  0  0  0
   -1.0647    3.1428   -0.3861 H   0  0  0  0  0
   -1.5390    2.5862   -1.9852 H   0  0  0  0  0
   -3.2419    1.9676   -0.3974 H   0  0  0  0  0
   -2.0899    1.1859    0.6793 H   0  0  0  0  0
   -0.9325   -0.9898   -0.2287 H   0  0  0  0  0
   -1.4237   -1.5342   -1.8349 H   0  0  0  0  0
    0.7287   -0.4518   -1.9738 H   0  0  0  0  0
   -0.4740    0.4009   -2.9207 H   0  0  0  0  0
    0.7848    2.1080   -1.7469 H   0  0  0  0  0
    2.8351    1.1379   -1.6942 H   0  0  0  0  0
    4.9563   -0.1195   -1.4925 H   0  0  0  0  0
    3.8433   -1.4685    2.4184 H   0  0  0  0  0
    1.6970   -0.2236    2.2531 H   0  0  0  0  0
   -4.4660   -0.0290   -0.2986 H   0  0  0  0  0
   -3.2457   -0.9239    0.6079 H   0  0  0  0  0
   -3.1565   -2.6173   -1.2630 H   0  0  0  0  0
   -4.3554   -1.6750   -2.1546 H   0  0  0  0  0
   -5.9920   -2.0353   -0.2859 H   0  0  0  0  0
   -4.7677   -2.9155    0.6229 H   0  0  0  0  0
   -4.5960   -4.5926   -1.2598 H   0  0  0  0  0
   -5.8600   -3.7271   -2.1275 H   0  0  0  0  0
  -10.5481   -4.4583   -1.0204 H   0  0  0  0  0
  -12.1787   -5.9559    0.1008 H   0  0  0  0  0
  -11.3888   -7.6623    1.7213 H   0  0  0  0  0
   -8.9788   -7.8767    2.2311 H   0  0  0  0  0
   -6.6977   -7.0762    1.8268 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  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 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 30  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
Butanserin

>  <PubChem CID>
65652

>  <Formula>
C24H26FN3O3

>  <Molecular Weight>
423.488000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCN3C(=O)C4=CC=CC=C4NC3=O

>  <Isomeric SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCCCN3C(=O)C4=CC=CC=C4NC3=O

>  <InChI Std. ID>
InChI=1S/C24H26FN3O3/c25-19-9-7-17(8-10-19)22(29)18-11-15-27(16-12-18)13-3-4-14-28-23(30)20-5-1-2-6-21(20)26-24(28)31/h1-2,5-10,18H,3-4,11-16H2,(H,26,31)

>  <InChI Key>
MLDQSYUQSLUEPG-UHFFFAOYSA-N

