
 CHEMBL511279

 62 66  0  0  0  0  0  0  0  0999 V2000
    4.2110   -3.9060   -3.5767 C   0  0  0  0  0
    4.8118   -2.8809   -2.6632 C   0  0  0  0  0
    4.9881   -3.2376   -1.3712 N   0  0  0  0  0
    5.5426   -2.3528   -0.5228 C   0  0  0  0  0
    5.9727   -1.0638   -0.9117 C   0  0  0  0  0
    5.7582   -0.7286   -2.2644 C   0  0  0  0  0
    5.1896   -1.6407   -3.1490 C   0  0  0  0  0
    6.5662   -0.1779    0.0457 C   0  0  0  0  0
    6.6856   -0.6228    1.3725 C   0  0  0  0  0
    6.2491   -1.8891    1.7483 C   0  0  0  0  0
    5.6885   -2.7373    0.7987 C   0  0  0  0  0
    7.0359    1.0980   -0.3536 N   0  0  0  0  0
    8.3503    1.0190   -1.0339 C   0  0  0  0  0
    8.7235    2.4011   -1.6226 C   0  0  0  0  0
    8.7451    3.5153   -0.6436 N   0  0  0  0  0
    7.4203    3.5365    0.0322 C   0  0  0  0  0
    6.9729    2.1858    0.6494 C   0  0  0  0  0
    9.8427    3.4104    0.3402 C   0  0  0  0  0
   11.2452    3.5294   -0.2835 C   0  0  0  0  0
   12.3443    3.3753    0.7474 C   0  0  0  0  0
   12.8799    4.4783    1.4365 C   0  0  0  0  0
   13.9344    4.3184    2.3547 C   0  0  0  0  0
   14.4135    3.0254    2.6030 C   0  0  0  0  0
   13.8611    1.9203    1.9538 C   0  0  0  0  0
   12.8352    2.0933    1.0308 C   0  0  0  0  0
   14.4924    5.4647    2.9856 N   0  0  0  0  0
   13.8392    6.6854    2.9065 C   0  0  0  0  0
   14.2275    7.6883    3.5071 O   0  0  0  0  0
   12.5369    6.6786    2.1196 C   0  0  0  0  0
   12.3675    5.7060    1.1090 O   0  0  0  0  0
   15.7139    5.3959    3.7916 C   0  0  0  0  0
   15.4555    5.2115    5.2822 C   0  0  0  0  0
   14.9651    3.9658    5.5185 F   0  0  0  0  0
   16.6344    5.2828    5.9547 F   0  0  0  0  0
    3.4605   -3.4498   -4.2299 H   0  0  0  0  0
    3.7175   -4.6955   -3.0004 H   0  0  0  0  0
    4.9922   -4.3630   -4.1916 H   0  0  0  0  0
    6.0308    0.2576   -2.6309 H   0  0  0  0  0
    5.0409   -1.3765   -4.1904 H   0  0  0  0  0
    7.1406   -0.0031    2.1377 H   0  0  0  0  0
    6.3503   -2.2198    2.7786 H   0  0  0  0  0
    5.3513   -3.7270    1.0970 H   0  0  0  0  0
    8.3300    0.2982   -1.8589 H   0  0  0  0  0
    9.1230    0.6829   -0.3312 H   0  0  0  0  0
    9.6737    2.3304   -2.1602 H   0  0  0  0  0
    7.9853    2.6568   -2.3956 H   0  0  0  0  0
    7.4062    4.3149    0.8052 H   0  0  0  0  0
    6.6713    3.8450   -0.7095 H   0  0  0  0  0
    7.6167    1.9709    1.5094 H   0  0  0  0  0
    5.9436    2.2922    1.0131 H   0  0  0  0  0
    9.7765    2.4810    0.9180 H   0  0  0  0  0
    9.7341    4.2270    1.0669 H   0  0  0  0  0
   11.3471    4.4853   -0.8113 H   0  0  0  0  0
   11.4034    2.7576   -1.0451 H   0  0  0  0  0
   15.2070    2.8317    3.3181 H   0  0  0  0  0
   14.2387    0.9226    2.1670 H   0  0  0  0  0
   12.4253    1.2211    0.5253 H   0  0  0  0  0
   12.4489    7.6566    1.6336 H   0  0  0  0  0
   11.7110    6.5902    2.8355 H   0  0  0  0  0
   16.2674    6.3342    3.6575 H   0  0  0  0  0
   16.3836    4.6191    3.4088 H   0  0  0  0  0
   14.7629    5.9477    5.6981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4 11  1  0  0  0
  4  5  2  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 26 27  1  0  0  0
 26 31  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL511279

>  <PubChem CID>
44592252

>  <Formula>
C26H28F2N4O2

>  <Molecular Weight>
466.533000

>  <IUPAC Name>
4-(2,2-difluoroethyl)-8-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]-1,4-benzoxazin-3-one

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C5C(=CC=C4)N(C(=O)CO5)CC(F)F

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=C5C(=CC=C4)N(C(=O)CO5)CC(F)F

>  <InChI Std. ID>
InChI=1S/C26H28F2N4O2/c1-18-8-9-20-21(29-18)5-3-6-22(20)31-14-12-30(13-15-31)11-10-19-4-2-7-23-26(19)34-17-25(33)32(23)16-24(27)28/h2-9,24H,10-17H2,1H3

>  <InChI Key>
BILQJDKHRSUCQZ-UHFFFAOYSA-N

