
 SCHEMBL9999492

 69 72  0  0  0  0  0  0  0  0999 V2000
    0.6889   -0.0573    2.6283 C   0  0  0  0  0
   -0.2825    0.2303    1.4897 C   0  0  0  0  0
   -0.8697    1.6750    1.4518 C   0  0  0  0  0
   -1.7308    1.8652    2.7376 C   0  0  0  0  0
   -2.6948    3.0420    2.7948 C   0  0  0  0  0
    0.2368    2.7737    1.2498 C   0  0  0  0  0
    1.2493    2.4118    0.1349 C   0  0  0  0  0
    2.2702    3.5299   -0.0701 C   0  0  0  0  0
    1.6434    4.8675   -0.5252 C   0  0  0  0  0
    0.1203    4.8409   -0.3111 C   0  0  0  0  0
   -0.3235    4.1969    0.9978 C   0  0  0  0  0
    2.3175    5.9785    0.1959 N   0  0  0  0  0
    3.6976    6.2037   -0.3400 C   0  0  0  0  0
    3.1311    7.2338   -1.3369 C   0  0  0  0  0
    1.9516    7.3205   -0.3489 C   0  0  0  0  0
    3.9038    8.4707   -1.5222 N   0  0  0  0  0
    3.4157    9.5219   -2.2673 C   0  0  0  0  0
    2.3382    9.4719   -2.8609 O   0  0  0  0  0
    4.3428   10.7333   -2.3916 C   0  0  0  0  0
    5.5544   10.6834   -1.5368 N   0  0  0  0  0
    5.3438   11.1047   -0.2007 C   0  0  0  0  0
    4.0854   11.1262    0.2625 N   0  0  0  0  0
    3.9159   11.4862    1.5386 C   0  0  0  0  0
    4.8836   11.8241    2.3960 N   0  0  0  0  0
    6.1357   11.7755    1.9366 C   0  0  0  0  0
    6.4508   11.3983    0.6241 C   0  0  0  0  0
    7.8146   11.3522    0.2231 C   0  0  0  0  0
    8.8499   11.7003    1.1032 C   0  0  0  0  0
    8.5100   12.0926    2.3991 C   0  0  0  0  0
    7.1699   12.1170    2.7992 C   0  0  0  0  0
   10.2916   11.6984    0.6545 C   0  0  0  0  0
   10.7310   12.9467    0.3370 F   0  0  0  0  0
   11.1429   11.2289    1.6065 F   0  0  0  0  0
   10.5072   10.9338   -0.4517 F   0  0  0  0  0
   -1.7346    1.7203    0.3064 O   0  0  0  0  0
    1.0622   -1.0835    2.5470 H   0  0  0  0  0
    0.2040    0.0342    3.6044 H   0  0  0  0  0
    1.5533    0.6114    2.6089 H   0  0  0  0  0
   -1.1097   -0.4904    1.5553 H   0  0  0  0  0
    0.1936   -0.0097    0.5314 H   0  0  0  0  0
   -1.0820    1.9123    3.6196 H   0  0  0  0  0
   -2.3565    0.9699    2.8580 H   0  0  0  0  0
   -2.1687    3.9800    2.9902 H   0  0  0  0  0
   -3.3982    2.9027    3.6231 H   0  0  0  0  0
   -3.2829    3.1366    1.8776 H   0  0  0  0  0
    0.8055    2.8241    2.1891 H   0  0  0  0  0
    0.7323    2.1961   -0.8082 H   0  0  0  0  0
    1.8061    1.5077    0.4015 H   0  0  0  0  0
    2.8236    3.6558    0.8706 H   0  0  0  0  0
    3.0127    3.2104   -0.8124 H   0  0  0  0  0
    1.7996    4.9587   -1.6085 H   0  0  0  0  0
   -0.3202    5.8406   -0.3783 H   0  0  0  0  0
   -0.3346    4.2825   -1.1413 H   0  0  0  0  0
   -0.0322    4.8442    1.8344 H   0  0  0  0  0
   -1.4141    4.1983    0.9704 H   0  0  0  0  0
    4.2002    5.3446   -0.7962 H   0  0  0  0  0
    4.3770    6.6242    0.4129 H   0  0  0  0  0
    2.8624    6.7933   -2.3057 H   0  0  0  0  0
    2.0518    8.1129    0.4057 H   0  0  0  0  0
    0.9694    7.4354   -0.8134 H   0  0  0  0  0
    4.7367    8.6819   -0.9807 H   0  0  0  0  0
    3.7708   11.6541   -2.2279 H   0  0  0  0  0
    4.6846   10.7430   -3.4337 H   0  0  0  0  0
    6.2558   11.2950   -1.9482 H   0  0  0  0  0
    2.8978   11.5069    1.9122 H   0  0  0  0  0
    8.0730   11.0375   -0.7872 H   0  0  0  0  0
    9.2835   12.3796    3.1107 H   0  0  0  0  0
    6.9252   12.4172    3.8168 H   0  0  0  0  0
   -2.4228    1.0431    0.4221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3 35  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  1  0  0  0
  7 47  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 54  1  0  0  0
 11 55  1  0  0  0
 12 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 56  1  0  0  0
 13 57  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 14 58  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 19 63  1  0  0  0
 20 21  1  0  0  0
 20 64  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 65  1  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 66  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL9999492

>  <PubChem CID>
54770832

>  <Formula>
C25H34F3N5O2

>  <Molecular Weight>
493.575000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(CC)(C1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)O

>  <Isomeric SMILES>
CCC(CC)(C1CCC(CC1)N2CC(C2)NC(=O)CNC3=NC=NC4=C3C=C(C=C4)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C25H34F3N5O2/c1-3-24(35,4-2)16-5-8-19(9-6-16)33-13-18(14-33)32-22(34)12-29-23-20-11-17(25(26,27)28)7-10-21(20)30-15-31-23/h7,10-11,15-16,18-19,35H,3-6,8-9,12-14H2,1-2H3,(H,32,34)(H,29,30,31)

>  <InChI Key>
BMVAXUGUUMCPHI-UHFFFAOYSA-N

