
 CHEMBL272352

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.4704    2.5340   -5.1226 C   0  0  0  0  0
    2.9088    1.6839   -4.0690 O   0  0  0  0  0
    2.1654    1.7073   -2.9118 C   0  0  0  0  0
    1.6148    2.9249   -2.4665 C   0  0  0  0  0
    0.9006    3.0004   -1.2752 C   0  0  0  0  0
    0.7233    1.8555   -0.5187 C   0  0  0  0  0
    1.2754    0.6444   -0.9468 C   0  0  0  0  0
    2.0451    0.5223   -2.1290 C   0  0  0  0  0
    2.5798   -0.7571   -2.4543 N   0  0  0  0  0
    3.2425   -1.4489   -1.3141 C   0  0  0  0  0
    3.8173   -2.8395   -1.6900 C   0  0  0  0  0
    4.6390   -2.8843   -2.9198 N   0  0  0  0  0
    3.7857   -2.3382   -3.9995 C   0  0  0  0  0
    3.2774   -0.9020   -3.7517 C   0  0  0  0  0
    5.8933   -2.1247   -2.7259 C   0  0  0  0  0
    6.8497   -2.1020   -3.9391 C   0  0  0  0  0
    8.0596   -1.3376   -3.6003 N   0  0  0  0  0
    9.0086   -1.2442   -4.6412 C   0  0  0  0  0
    8.7320   -1.8350   -5.8143 N   0  0  0  0  0
    9.6546   -1.7701   -6.7986 C   0  0  0  0  0
   10.8441   -1.1417   -6.6621 N   0  0  0  0  0
   11.1015   -0.5325   -5.5021 C   0  0  0  0  0
   12.3146    0.1279   -5.3548 C   0  0  0  0  0
   12.6526    0.8015   -4.1781 C   0  0  0  0  0
   11.7578    0.8258   -3.1175 C   0  0  0  0  0
   10.5378    0.1637   -3.2399 C   0  0  0  0  0
   10.2025   -0.5337   -4.4282 C   0  0  0  0  0
    9.3473   -2.4619   -8.1304 C   0  0  0  0  0
    9.3922   -1.6113   -9.2011 F   0  0  0  0  0
   10.2251   -3.4685   -8.4245 F   0  0  0  0  0
    8.1082   -3.0392   -8.1840 F   0  0  0  0  0
    2.9139    2.1657   -6.0530 H   0  0  0  0  0
    2.8321    3.5559   -4.9684 H   0  0  0  0  0
    1.3813    2.5141   -5.2411 H   0  0  0  0  0
    1.7547    3.8428   -3.0293 H   0  0  0  0  0
    0.4849    3.9478   -0.9451 H   0  0  0  0  0
    0.1537    1.8941    0.4068 H   0  0  0  0  0
    1.0664   -0.2269   -0.3338 H   0  0  0  0  0
    2.5340   -1.6357   -0.5017 H   0  0  0  0  0
    4.0431   -0.8150   -0.9150 H   0  0  0  0  0
    4.3926   -3.2352   -0.8434 H   0  0  0  0  0
    2.9785   -3.5386   -1.8187 H   0  0  0  0  0
    4.3086   -2.3848   -4.9613 H   0  0  0  0  0
    2.9187   -3.0029   -4.1211 H   0  0  0  0  0
    4.1445   -0.2342   -3.7994 H   0  0  0  0  0
    2.5873   -0.6637   -4.5699 H   0  0  0  0  0
    6.4391   -2.5872   -1.8924 H   0  0  0  0  0
    5.7046   -1.0893   -2.4175 H   0  0  0  0  0
    6.3523   -1.6208   -4.7883 H   0  0  0  0  0
    7.1078   -3.1324   -4.2122 H   0  0  0  0  0
    8.5227   -1.7167   -2.7777 H   0  0  0  0  0
   13.0198    0.1231   -6.1838 H   0  0  0  0  0
   13.6103    1.3104   -4.1004 H   0  0  0  0  0
   12.0034    1.3591   -2.2043 H   0  0  0  0  0
    9.8343    0.2040   -2.4105 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  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
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 27  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272352

>  <PubChem CID>
44454246

>  <Formula>
C22H24F3N5O

>  <Molecular Weight>
431.463000

>  <IUPAC Name>
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)quinazolin-4-amine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCNC3=NC(=NC4=CC=CC=C43)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCNC3=NC(=NC4=CC=CC=C43)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H24F3N5O/c1-31-19-9-5-4-8-18(19)30-14-12-29(13-15-30)11-10-26-20-16-6-2-3-7-17(16)27-21(28-20)22(23,24)25/h2-9H,10-15H2,1H3,(H,26,27,28)

>  <InChI Key>
FVJIMRXSKWNYGQ-UHFFFAOYSA-N

