
 CHEMBL398813

 56 59  0  0  0  0  0  0  0  0999 V2000
    0.6446    1.2188   -0.2908 C   0  0  0  0  0
   -0.8929    1.2045   -0.1013 C   0  0  0  0  0
   -1.4638   -0.0092   -0.7099 N   0  0  0  0  0
   -0.8440   -1.2615   -0.2544 C   0  0  0  0  0
    0.6926   -1.1800   -0.4382 C   0  0  0  0  0
    1.3561   -0.0019    0.1704 N   0  0  0  0  0
    1.4186   -0.0507    1.6365 C   0  0  0  0  0
    2.3477   -1.1590    2.1500 C   0  0  0  0  0
    2.4982   -1.0807    3.6687 C   0  0  0  0  0
    3.3505   -2.2318    4.2069 C   0  0  0  0  0
    3.4172   -2.1913    5.6606 N   0  0  0  0  0
    2.4326   -2.8011    6.4025 C   0  0  0  0  0
    2.3441   -2.7702    7.6875 N   0  0  0  0  0
    3.3282   -2.0562    8.3871 C   0  0  0  0  0
    3.2604   -2.0049    9.7810 C   0  0  0  0  0
    4.2199   -1.3014   10.5150 C   0  0  0  0  0
    5.2589   -0.6414    9.8584 C   0  0  0  0  0
    5.3371   -0.6819    8.4671 C   0  0  0  0  0
    4.3705   -1.3883    7.7419 C   0  0  0  0  0
    4.4117   -1.4372    6.2683 C   0  0  0  0  0
    5.2779   -0.8186    5.6550 O   0  0  0  0  0
   -2.6855    0.0153   -1.3552 C   0  0  0  0  0
   -3.0267    1.0719   -2.2136 C   0  0  0  0  0
   -4.2224    1.0863   -2.9383 C   0  0  0  0  0
   -5.1187    0.0309   -2.8224 C   0  0  0  0  0
   -4.8244   -1.0412   -1.9750 C   0  0  0  0  0
   -3.6144   -1.0311   -1.2510 C   0  0  0  0  0
   -5.7685   -2.2070   -1.8342 C   0  0  0  0  0
   -5.1890   -3.3920   -2.1766 F   0  0  0  0  0
   -6.2152   -2.3673   -0.5574 F   0  0  0  0  0
   -6.8854   -2.1039   -2.6084 F   0  0  0  0  0
    0.8566    1.3401   -1.3616 H   0  0  0  0  0
    1.0666    2.1077    0.1940 H   0  0  0  0  0
   -1.2994    2.1293   -0.5219 H   0  0  0  0  0
   -1.1418    1.2181    0.9673 H   0  0  0  0  0
   -1.1009   -1.4452    0.7956 H   0  0  0  0  0
   -1.1917   -2.1206   -0.8396 H   0  0  0  0  0
    1.1516   -2.1134   -0.0978 H   0  0  0  0  0
    0.8995   -1.1441   -1.5169 H   0  0  0  0  0
    0.4246   -0.1655    2.0841 H   0  0  0  0  0
    1.8198    0.9044    2.0004 H   0  0  0  0  0
    3.3345   -1.0698    1.6789 H   0  0  0  0  0
    1.9481   -2.1450    1.8896 H   0  0  0  0  0
    1.5065   -1.1064    4.1374 H   0  0  0  0  0
    2.9520   -0.1217    3.9479 H   0  0  0  0  0
    4.3629   -2.1801    3.7900 H   0  0  0  0  0
    2.9140   -3.1911    3.9040 H   0  0  0  0  0
    1.6806   -3.3476    5.8097 H   0  0  0  0  0
    2.4509   -2.5162   10.2960 H   0  0  0  0  0
    4.1538   -1.2690   11.5998 H   0  0  0  0  0
    6.0049   -0.0944   10.4298 H   0  0  0  0  0
    6.1430   -0.1656    7.9507 H   0  0  0  0  0
   -2.3306    1.8901   -2.3785 H   0  0  0  0  0
   -4.4365    1.9150   -3.6084 H   0  0  0  0  0
   -6.0398    0.0447   -3.4020 H   0  0  0  0  0
   -3.4150   -1.8685   -0.5849 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 22  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
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 10 47  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
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 20 21  2  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL398813

>  <PubChem CID>
44436305

>  <Formula>
C23H25F3N4O

>  <Molecular Weight>
430.475000

>  <IUPAC Name>
3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]quinazolin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCN1CCCCN2C=NC3=CC=CC=C3C2=O)C4=CC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CCN1CCCCN2C=NC3=CC=CC=C3C2=O)C4=CC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H25F3N4O/c24-23(25,26)18-6-5-7-19(16-18)29-14-12-28(13-15-29)10-3-4-11-30-17-27-21-9-2-1-8-20(21)22(30)31/h1-2,5-9,16-17H,3-4,10-15H2

>  <InChI Key>
AJQHTFDOWXUHQW-UHFFFAOYSA-N

