
 SCHEMBL9999287

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.7974    2.0892   -0.7978 C   0  0  0  0  0
    0.8004    1.5125    0.1655 C   0  0  0  0  0
    0.9419    0.9169   -1.2149 C   0  0  0  0  0
    1.5616   -0.4456   -1.4072 C   0  0  0  0  0
    0.5118   -1.5247   -1.7809 C   0  0  0  0  0
    1.1485   -2.8923   -2.1044 C   0  0  0  0  0
    1.6531   -3.6351   -0.8629 C   0  0  0  0  0
    0.5852   -3.7941    0.2423 C   0  0  0  0  0
   -0.0259   -2.4093    0.5470 C   0  0  0  0  0
   -0.5658   -1.7084   -0.6995 C   0  0  0  0  0
   -0.4576   -4.7631   -0.1672 N   0  0  0  0  0
    0.0469   -6.1615   -0.0583 C   0  0  0  0  0
   -1.2782   -6.5530    0.6331 C   0  0  0  0  0
   -1.3870   -5.0513    0.9644 C   0  0  0  0  0
   -2.3298   -7.0658   -0.2756 N   0  0  0  0  0
   -3.5269   -7.5684    0.1949 C   0  0  0  0  0
   -3.7951   -7.6701    1.3902 O   0  0  0  0  0
   -4.4873   -8.0480   -0.8990 C   0  0  0  0  0
   -4.5467   -9.5167   -0.8808 N   0  0  0  0  0
   -5.3699  -10.0722   -1.8828 C   0  0  0  0  0
   -5.7618   -9.2771   -2.8942 N   0  0  0  0  0
   -6.5091   -9.8378   -3.8499 C   0  0  0  0  0
   -6.9112  -11.1107   -3.8939 N   0  0  0  0  0
   -6.5054  -11.8988   -2.8963 C   0  0  0  0  0
   -5.6984  -11.4438   -1.8433 C   0  0  0  0  0
   -5.2903  -12.3619   -0.8365 C   0  0  0  0  0
   -5.7056  -13.7016   -0.8543 C   0  0  0  0  0
   -6.5245  -14.1253   -1.9032 C   0  0  0  0  0
   -6.9055  -13.2285   -2.9060 C   0  0  0  0  0
   -5.2953  -14.6723    0.2267 C   0  0  0  0  0
   -6.3666  -15.1951    0.8849 F   0  0  0  0  0
   -4.6020  -15.7356   -0.2645 F   0  0  0  0  0
   -4.5032  -14.1173    1.1847 F   0  0  0  0  0
    2.5258   -0.3347   -2.4533 O   0  0  0  0  0
    1.5802    3.0569   -1.2361 H   0  0  0  0  0
    2.8512    1.9166   -0.6088 H   0  0  0  0  0
   -0.0921    2.0901    0.3795 H   0  0  0  0  0
    1.1860    0.9654    1.0182 H   0  0  0  0  0
    0.1613    1.1247   -1.9390 H   0  0  0  0  0
    2.1145   -0.7393   -0.5093 H   0  0  0  0  0
    0.0133   -1.1866   -2.7003 H   0  0  0  0  0
    1.9726   -2.7756   -2.8176 H   0  0  0  0  0
    0.4005   -3.5160   -2.6107 H   0  0  0  0  0
    2.0437   -4.6145   -1.1658 H   0  0  0  0  0
    2.5105   -3.0914   -0.4466 H   0  0  0  0  0
    1.0911   -4.1417    1.1540 H   0  0  0  0  0
   -0.8285   -2.4896    1.2890 H   0  0  0  0  0
    0.7417   -1.7824    1.0170 H   0  0  0  0  0
   -1.3912   -2.2985   -1.1177 H   0  0  0  0  0
   -1.0033   -0.7454   -0.4160 H   0  0  0  0  0
    0.9241   -6.3109    0.5846 H   0  0  0  0  0
    0.2418   -6.6477   -1.0198 H   0  0  0  0  0
   -1.1495   -7.2078    1.5020 H   0  0  0  0  0
   -2.3815   -4.6079    0.8490 H   0  0  0  0  0
   -1.0142   -4.8094    1.9680 H   0  0  0  0  0
   -2.1915   -7.0011   -1.2784 H   0  0  0  0  0
   -4.1483   -7.6692   -1.8700 H   0  0  0  0  0
   -5.4730   -7.6161   -0.6823 H   0  0  0  0  0
   -4.8517   -9.8272    0.0400 H   0  0  0  0  0
   -6.8196   -9.1972   -4.6680 H   0  0  0  0  0
   -4.6382  -12.0236   -0.0317 H   0  0  0  0  0
   -6.8714  -15.1568   -1.9509 H   0  0  0  0  0
   -7.5387  -13.5790   -3.7194 H   0  0  0  0  0
    2.0947    0.1184   -3.1969 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4 34  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 53  1  0  0  0
 14 54  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 57  1  0  0  0
 18 58  1  0  0  0
 19 20  1  0  0  0
 19 59  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 62  1  0  0  0
 29 63  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999287

>  <PubChem CID>
54769748

>  <Formula>
C24H30F3N5O2

>  <Molecular Weight>
477.532000

>  <IUPAC Name>
N-[1-[4-[cyclopropyl(hydroxy)methyl]cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC1C(C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <Isomeric SMILES>
C1CC1C(C2CCC(CC2)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C24H30F3N5O2/c25-24(26,27)16-5-8-20-19(9-16)23(30-13-29-20)28-10-21(33)31-17-11-32(12-17)18-6-3-15(4-7-18)22(34)14-1-2-14/h5,8-9,13-15,17-18,22,34H,1-4,6-7,10-12H2,(H,31,33)(H,28,29,30)

>  <InChI Key>
ZQXPWGAEEMLFNC-UHFFFAOYSA-N

