
 SCHEMBL9999164

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.3685   -0.4164    0.0149 C   0  0  0  0  0
   -0.0552   -0.4586    0.5640 C   0  0  0  0  0
   -0.7388    0.9227    0.5942 C   0  0  0  0  0
   -0.5749    1.7049   -0.7252 C   0  0  0  0  0
    0.7938    1.5914   -1.3939 C   0  0  0  0  0
    1.4492    0.1961   -1.3886 C   0  0  0  0  0
    1.0061   -0.7844   -2.4822 C   0  0  0  0  0
   -0.3621   -0.9266   -2.7908 C   0  0  0  0  0
   -0.8230   -1.7997   -3.7773 C   0  0  0  0  0
    0.0778   -2.5659   -4.4937 C   0  0  0  0  0
    1.4353   -2.4648   -4.2074 C   0  0  0  0  0
    1.9217   -1.6024   -3.1952 C   0  0  0  0  0
    3.4205   -1.6188   -2.9680 C   0  0  0  0  0
    3.8884   -2.9055   -2.5689 O   0  0  0  0  0
   -2.1796    0.7211    0.8537 N   0  0  0  0  0
   -2.4526    0.3621    2.2745 C   0  0  0  0  0
   -3.7096    1.2705    2.1916 C   0  0  0  0  0
   -2.8945    2.0091    1.0993 C   0  0  0  0  0
   -4.9343    0.5850    1.6867 N   0  0  0  0  0
   -6.1386    1.2457    1.5712 C   0  0  0  0  0
   -6.3046    2.4096    1.9456 O   0  0  0  0  0
   -7.2711    0.4184    0.9490 C   0  0  0  0  0
   -8.5026    1.2224    0.8730 N   0  0  0  0  0
   -9.1440    1.3110   -0.3755 C   0  0  0  0  0
   -8.6481    0.6113   -1.4094 N   0  0  0  0  0
   -9.2877    0.7218   -2.5783 C   0  0  0  0  0
  -10.3791    1.4531   -2.8190 N   0  0  0  0  0
  -10.8859    2.1221   -1.7823 C   0  0  0  0  0
  -10.3144    2.0912   -0.5015 C   0  0  0  0  0
  -10.9398    2.8135    0.5526 C   0  0  0  0  0
  -12.1054    3.5640    0.3364 C   0  0  0  0  0
  -12.6446    3.5919   -0.9517 C   0  0  0  0  0
  -12.0348    2.8757   -1.9860 C   0  0  0  0  0
  -12.7773    4.3253    1.4533 C   0  0  0  0  0
  -12.8205    5.6650    1.2135 F   0  0  0  0  0
  -14.0694    3.9380    1.6410 F   0  0  0  0  0
  -12.1642    4.1804    2.6598 F   0  0  0  0  0
    1.9846    0.1840    0.6982 H   0  0  0  0  0
    1.7959   -1.4262    0.0211 H   0  0  0  0  0
   -0.0174   -0.8683    1.5817 H   0  0  0  0  0
   -0.6492   -1.1708   -0.0201 H   0  0  0  0  0
   -0.2664    1.5154    1.3908 H   0  0  0  0  0
   -1.3535    1.4257   -1.4412 H   0  0  0  0  0
   -0.7638    2.7702   -0.5306 H   0  0  0  0  0
    0.7358    1.9829   -2.4170 H   0  0  0  0  0
    1.4678    2.2707   -0.8522 H   0  0  0  0  0
    2.5022    0.4236   -1.5785 H   0  0  0  0  0
   -1.1223   -0.3755   -2.2520 H   0  0  0  0  0
   -1.8888   -1.8741   -3.9772 H   0  0  0  0  0
   -0.2737   -3.2433   -5.2668 H   0  0  0  0  0
    2.1309   -3.0745   -4.7832 H   0  0  0  0  0
    3.7647   -0.9165   -2.2112 H   0  0  0  0  0
    3.9247   -1.3513   -3.9029 H   0  0  0  0  0
    3.1808   -3.5512   -2.7285 H   0  0  0  0  0
   -1.7124    0.7088    3.0072 H   0  0  0  0  0
   -2.6430   -0.7019    2.4471 H   0  0  0  0  0
   -3.9145    1.8470    3.0992 H   0  0  0  0  0
   -3.4663    2.3789    0.2421 H   0  0  0  0  0
   -2.2808    2.8289    1.4941 H   0  0  0  0  0
   -4.8154   -0.2802    1.1697 H   0  0  0  0  0
   -7.4603   -0.4380    1.6053 H   0  0  0  0  0
   -6.9088    0.0429   -0.0128 H   0  0  0  0  0
   -8.3115    2.1652    1.2245 H   0  0  0  0  0
   -8.8795    0.1639   -3.4140 H   0  0  0  0  0
  -10.5144    2.7712    1.5554 H   0  0  0  0  0
  -13.5478    4.1643   -1.1598 H   0  0  0  0  0
  -12.4749    2.9020   -2.9813 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 51  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 13 53  1  0  0  0
 14 54  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 17 57  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 61  1  0  0  0
 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 28  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 65  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 67  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999164

>  <PubChem CID>
68004044

>  <Formula>
C27H30F3N5O2

>  <Molecular Weight>
513.565000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CCC1C2=CC=CC=C2CO)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC(CCC1C2=CC=CC=C2CO)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H30F3N5O2/c28-27(29,30)19-7-10-24-23(11-19)26(33-16-32-24)31-12-25(37)34-20-13-35(14-20)21-8-5-17(6-9-21)22-4-2-1-3-18(22)15-36/h1-4,7,10-11,16-17,20-21,36H,5-6,8-9,12-15H2,(H,34,37)(H,31,32,33)

>  <InChI Key>
GAWOHCNQRJSLFQ-UHFFFAOYSA-N

