
 GSK163090

 60 64  0  0  0  0  0  0  0  0999 V2000
    4.2354   -3.5500   -3.9385 C   0  0  0  0  0
    4.8434   -2.6198   -2.9335 C   0  0  0  0  0
    5.0293   -3.1000   -1.6832 N   0  0  0  0  0
    5.5923   -2.3002   -0.7578 C   0  0  0  0  0
    6.0128   -0.9780   -1.0252 C   0  0  0  0  0
    5.7876   -0.5135   -2.3359 C   0  0  0  0  0
    5.2138   -1.3372   -3.3000 C   0  0  0  0  0
    6.6122   -0.1855    0.0065 C   0  0  0  0  0
    6.7558   -0.7560    1.2813 C   0  0  0  0  0
    6.3300   -2.0551    1.5380 C   0  0  0  0  0
    5.7572   -2.8098    0.5189 C   0  0  0  0  0
    7.0648    1.1266   -0.2754 N   0  0  0  0  0
    8.3870    1.1219   -0.9473 C   0  0  0  0  0
    8.7434    2.5553   -1.4123 C   0  0  0  0  0
    8.7329    3.5880   -0.3453 N   0  0  0  0  0
    7.4046    3.5227    0.3216 C   0  0  0  0  0
    6.9841    2.1162    0.8211 C   0  0  0  0  0
    9.8225    3.4068    0.6359 C   0  0  0  0  0
   11.2263    3.6490    0.0524 C   0  0  0  0  0
   12.3032    3.4138    1.0865 C   0  0  0  0  0
   12.8147    2.1174    1.2864 C   0  0  0  0  0
   13.7927    1.8505    2.2535 C   0  0  0  0  0
   14.2534    2.9298    3.0235 C   0  0  0  0  0
   13.7527    4.2235    2.8347 C   0  0  0  0  0
   12.7777    4.4648    1.8727 C   0  0  0  0  0
   14.3023    0.5419    2.4643 N   0  0  0  0  0
   15.2663    0.2271    3.4999 C   0  0  0  0  0
   15.6303   -1.2292    3.2572 C   0  0  0  0  0
   14.6033   -1.6974    2.3796 N   0  0  0  0  0
   13.8984   -0.6396    1.8152 C   0  0  0  0  0
   13.0948   -0.8095    0.9131 O   0  0  0  0  0
    3.4412   -3.0459   -4.4981 H   0  0  0  0  0
    3.7954   -4.4222   -3.4437 H   0  0  0  0  0
    5.0019   -3.8993   -4.6377 H   0  0  0  0  0
    6.0582    0.5036   -2.6072 H   0  0  0  0  0
    5.0577   -0.9740   -4.3094 H   0  0  0  0  0
    7.2251   -0.2114    2.0937 H   0  0  0  0  0
    6.4515   -2.4848    2.5282 H   0  0  0  0  0
    5.4297   -3.8259    0.7237 H   0  0  0  0  0
    8.3812    0.4746   -1.8311 H   0  0  0  0  0
    9.1585    0.7364   -0.2695 H   0  0  0  0  0
    9.7022    2.5451   -1.9400 H   0  0  0  0  0
    8.0100    2.8624   -2.1719 H   0  0  0  0  0
    7.3694    4.2334    1.1569 H   0  0  0  0  0
    6.6518    3.8765   -0.3966 H   0  0  0  0  0
    7.6329    1.8377    1.6590 H   0  0  0  0  0
    5.9538    2.1717    1.1934 H   0  0  0  0  0
    9.7833    2.4168    1.1059 H   0  0  0  0  0
    9.6784    4.1317    1.4489 H   0  0  0  0  0
   11.3020    4.6725   -0.3367 H   0  0  0  0  0
   11.4281    2.9866   -0.7971 H   0  0  0  0  0
   12.4217    1.3208    0.6613 H   0  0  0  0  0
   15.0087    2.7975    3.7906 H   0  0  0  0  0
   14.1258    5.0427    3.4449 H   0  0  0  0  0
   12.3924    5.4727    1.7388 H   0  0  0  0  0
   14.7843    0.3504    4.4764 H   0  0  0  0  0
   16.1520    0.8667    3.4352 H   0  0  0  0  0
   16.5895   -1.3239    2.7388 H   0  0  0  0  0
   15.6498   -1.8259    4.1722 H   0  0  0  0  0
   14.5512   -2.6109    1.9493 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  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 35  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 26 30  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
M  END

>  <Chemical Name>
GSK163090

>  <PubChem CID>
11292933

>  <Formula>
C25H29N5O

>  <Molecular Weight>
415.541000

>  <IUPAC Name>
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]imidazolidin-2-one

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=CC(=CC=C4)N5CCNC5=O

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C(=CC=C2)N3CCN(CC3)CCC4=CC(=CC=C4)N5CCNC5=O

>  <InChI Std. ID>
InChI=1S/C25H29N5O/c1-19-8-9-22-23(27-19)6-3-7-24(22)29-16-14-28(15-17-29)12-10-20-4-2-5-21(18-20)30-13-11-26-25(30)31/h2-9,18H,10-17H2,1H3,(H,26,31)

>  <InChI Key>
ANGUXJDGJCHGOG-UHFFFAOYSA-N

