
 SMR000082072

 61 65  0  0  0  0  0  0  0  0999 V2000
   11.1381   -5.0083   -7.0449 C   0  0  0  0  0
   10.7566   -3.9871   -6.1318 O   0  0  0  0  0
   10.1315   -2.8880   -6.6585 C   0  0  0  0  0
    9.8542   -2.6752   -8.0061 C   0  0  0  0  0
    9.2142   -1.5023   -8.4027 C   0  0  0  0  0
    8.8589   -0.5425   -7.4524 C   0  0  0  0  0
    9.1273   -0.7248   -6.0873 C   0  0  0  0  0
    9.7614   -1.9187   -5.7140 C   0  0  0  0  0
    8.7388    0.2709   -5.1773 N   0  0  0  0  0
    9.4794    1.5418   -5.3477 C   0  0  0  0  0
    8.8375    2.6592   -4.4918 C   0  0  0  0  0
    8.6681    2.3451   -3.0531 N   0  0  0  0  0
    7.9373    1.0564   -2.9541 C   0  0  0  0  0
    8.5470   -0.1165   -3.7663 C   0  0  0  0  0
    9.9570    2.2657   -2.3225 C   0  0  0  0  0
   10.7996    3.5336   -2.3253 C   0  0  0  0  0
   11.7207    3.6459   -3.2873 N   0  0  0  0  0
   12.4759    4.7464   -3.2875 C   0  0  0  0  0
   12.2954    5.7040   -2.3808 N   0  0  0  0  0
   11.3633    5.5033   -1.4612 C   0  0  0  0  0
   10.5770    4.4482   -1.3868 N   0  0  0  0  0
   11.1767    6.4986   -0.5199 N   0  0  0  0  0
   13.4771    4.8809   -4.2901 N   0  0  0  0  0
   13.1564    4.0885   -5.4907 C   0  0  0  0  0
   14.3639    3.8722   -6.3867 C   0  0  0  0  0
   14.8951    5.2146   -6.8383 C   0  0  0  0  0
   15.1622    6.0869   -5.6430 C   0  0  0  0  0
   16.1187    7.1111   -5.7802 C   0  0  0  0  0
   16.4354    7.9336   -4.7069 C   0  0  0  0  0
   15.8039    7.7318   -3.4893 C   0  0  0  0  0
   14.8419    6.7226   -3.3539 C   0  0  0  0  0
   14.4633    5.8945   -4.4265 C   0  0  0  0  0
   11.6198   -5.8063   -6.4718 H   0  0  0  0  0
   11.8664   -4.6362   -7.7730 H   0  0  0  0  0
   10.2631   -5.4381   -7.5438 H   0  0  0  0  0
   10.1161   -3.3991   -8.7698 H   0  0  0  0  0
    8.9821   -1.3359   -9.4510 H   0  0  0  0  0
    8.3346    0.3513   -7.7829 H   0  0  0  0  0
   10.0030   -2.1179   -4.6749 H   0  0  0  0  0
    9.4631    1.8752   -6.3921 H   0  0  0  0  0
   10.5304    1.4022   -5.0651 H   0  0  0  0  0
    9.3919    3.5942   -4.6266 H   0  0  0  0  0
    7.8385    2.8673   -4.8994 H   0  0  0  0  0
    7.8395    0.7612   -1.9023 H   0  0  0  0  0
    6.9119    1.2270   -3.3087 H   0  0  0  0  0
    9.4991   -0.4150   -3.3122 H   0  0  0  0  0
    7.8595   -0.9691   -3.7032 H   0  0  0  0  0
   10.5866    1.4498   -2.6968 H   0  0  0  0  0
    9.7453    2.0311   -1.2709 H   0  0  0  0  0
   10.2311    6.4564   -0.1652 H   0  0  0  0  0
   11.4876    7.3837   -0.8956 H   0  0  0  0  0
   12.7950    3.0837   -5.2377 H   0  0  0  0  0
   12.3564    4.5881   -6.0541 H   0  0  0  0  0
   14.0838    3.2686   -7.2580 H   0  0  0  0  0
   15.1386    3.3167   -5.8413 H   0  0  0  0  0
   14.1737    5.7166   -7.4939 H   0  0  0  0  0
   15.8163    5.0550   -7.4104 H   0  0  0  0  0
   16.6306    7.2584   -6.7285 H   0  0  0  0  0
   17.1809    8.7160   -4.8154 H   0  0  0  0  0
   16.0562    8.3518   -2.6333 H   0  0  0  0  0
   14.4093    6.5950   -2.3672 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 15 49  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  2  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
SMR000082072

>  <PubChem CID>
1500638

>  <Formula>
C24H29N7O

>  <Molecular Weight>
431.544000

>  <IUPAC Name>
4-(3,4-dihydro-2H-quinolin-1-yl)-6-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazin-2-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)CC3=NC(=NC(=N3)N)N4CCCC5=CC=CC=C54

>  <Isomeric SMILES>
COC1=CC=CC(=C1)N2CCN(CC2)CC3=NC(=NC(=N3)N)N4CCCC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H29N7O/c1-32-20-9-4-8-19(16-20)30-14-12-29(13-15-30)17-22-26-23(25)28-24(27-22)31-11-5-7-18-6-2-3-10-21(18)31/h2-4,6,8-10,16H,5,7,11-15,17H2,1H3,(H2,25,26,27,28)

>  <InChI Key>
DRBZYDQLNLYGTC-UHFFFAOYSA-N

