
 CID 10072510

 59 64  0  0  0  0  0  0  0  0999 V2000
   10.3213   -8.8255    6.0690 C   0  0  0  0  0
   10.1765   -7.6976    5.0922 C   0  0  0  0  0
    9.4377   -6.6317    5.4828 N   0  0  0  0  0
    9.3190   -5.5827    4.6492 C   0  0  0  0  0
    9.9310   -5.5494    3.3796 C   0  0  0  0  0
   10.6831   -6.6751    2.9990 C   0  0  0  0  0
   10.8160   -7.7547    3.8636 C   0  0  0  0  0
    9.7793   -4.4080    2.5606 C   0  0  0  0  0
    9.0689   -3.2963    3.0229 C   0  0  0  0  0
    8.4398   -3.3448    4.2588 C   0  0  0  0  0
    8.5704   -4.4854    5.0554 C   0  0  0  0  0
    8.9529   -2.1256    2.3192 O   0  0  0  0  0
    9.9672   -2.0307    1.3071 C   0  0  0  0  0
    9.9987   -3.3192    0.4965 C   0  0  0  0  0
   10.3698   -4.4373    1.3186 O   0  0  0  0  0
   10.9448   -3.2466   -0.7212 C   0  0  0  0  0
   12.3301   -2.7760   -0.4840 N   0  0  0  0  0
   13.1271   -3.6843    0.3797 C   0  0  0  0  0
   13.4473   -5.0698   -0.2338 C   0  0  0  0  0
   14.1105   -4.9145   -1.5478 N   0  0  0  0  0
   13.3838   -4.0112   -2.4663 C   0  0  0  0  0
   13.0628   -2.6616   -1.7756 C   0  0  0  0  0
   14.3720   -6.1728   -2.1316 C   0  0  0  0  0
   13.6304   -6.6004   -3.1766 N   0  0  0  0  0
   13.8912   -7.7971   -3.7275 C   0  0  0  0  0
   14.9304   -8.6324   -3.2733 C   0  0  0  0  0
   15.6955   -8.1822   -2.1951 C   0  0  0  0  0
   15.4092   -6.9478   -1.6188 C   0  0  0  0  0
   15.1761   -9.8701   -3.8992 C   0  0  0  0  0
   14.3864  -10.2859   -4.9739 C   0  0  0  0  0
   13.3471   -9.4682   -5.4157 C   0  0  0  0  0
   13.1146   -8.2371   -4.7909 C   0  0  0  0  0
   14.6431  -11.5404   -5.6177 C   0  0  0  0  0
   14.8535  -12.5545   -6.1400 N   0  0  0  0  0
   10.1273   -9.7848    5.5791 H   0  0  0  0  0
    9.6109   -8.7182    6.8948 H   0  0  0  0  0
   11.3341   -8.8324    6.4835 H   0  0  0  0  0
   11.1768   -6.7067    2.0311 H   0  0  0  0  0
   11.4087   -8.6175    3.5793 H   0  0  0  0  0
    7.8666   -2.4941    4.6161 H   0  0  0  0  0
    8.0885   -4.5131    6.0302 H   0  0  0  0  0
   10.9248   -1.8192    1.7990 H   0  0  0  0  0
    9.7142   -1.1764    0.6704 H   0  0  0  0  0
    8.9893   -3.5341    0.1173 H   0  0  0  0  0
   10.4808   -2.5493   -1.4315 H   0  0  0  0  0
   10.9440   -4.2316   -1.2015 H   0  0  0  0  0
   12.6614   -3.8046    1.3617 H   0  0  0  0  0
   14.0799   -3.1795    0.5937 H   0  0  0  0  0
   14.1042   -5.6018    0.4652 H   0  0  0  0  0
   12.5260   -5.6581   -0.3323 H   0  0  0  0  0
   14.0067   -3.8062   -3.3461 H   0  0  0  0  0
   12.4469   -4.4609   -2.8178 H   0  0  0  0  0
   14.0062   -2.1333   -1.5814 H   0  0  0  0  0
   12.5030   -2.0190   -2.4662 H   0  0  0  0  0
   16.5154   -8.7760   -1.8006 H   0  0  0  0  0
   16.0109   -6.5777   -0.7950 H   0  0  0  0  0
   15.9886  -10.5041   -3.5465 H   0  0  0  0  0
   12.7144   -9.7718   -6.2472 H   0  0  0  0  0
   12.3041   -7.6029   -5.1441 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 15  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 32  1  0  0  0
 25 26  2  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CID 10072510

>  <PubChem CID>
10072510

>  <Formula>
C27H25N5O2

>  <Molecular Weight>
451.530000

>  <IUPAC Name>
2-[4-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]piperazin-1-yl]quinoline-6-carbonitrile

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=C(C=C1)C3=C(C=C2)OCC(O3)CN4CCN(CC4)C5=NC6=C(C=C5)C=C(C=C6)C#N

>  <Isomeric SMILES>
CC1=NC2=C(C=C1)C3=C(C=C2)OCC(O3)CN4CCN(CC4)C5=NC6=C(C=C5)C=C(C=C6)C#N

>  <InChI Std. ID>
InChI=1S/C27H25N5O2/c1-18-2-5-22-24(29-18)7-8-25-27(22)34-21(17-33-25)16-31-10-12-32(13-11-31)26-9-4-20-14-19(15-28)3-6-23(20)30-26/h2-9,14,21H,10-13,16-17H2,1H3

>  <InChI Key>
AIBSVCNXTNBLRF-UHFFFAOYSA-N

