
 CHEMBL195203

 61 63  0  0  0  0  0  0  0  0999 V2000
   15.4863    7.6768    0.0021 C   0  0  0  0  0
   14.9036    7.8621    1.3999 C   0  0  0  0  0
   13.5158    7.3771    1.5392 N   0  0  0  0  0
   13.1382    7.2988    2.9639 C   0  0  0  0  0
   13.0518    8.6234    3.7205 C   0  0  0  0  0
   12.5766    8.1606    0.7202 C   0  0  0  0  0
   11.1046    7.7090    0.7492 C   0  0  0  0  0
   10.8876    6.2932    0.1874 C   0  0  0  0  0
    9.4044    5.9254   -0.0774 C   0  0  0  0  0
    8.5930    5.9220    1.2203 C   0  0  0  0  0
    8.8436    6.8977   -1.0218 N   0  0  0  0  0
    7.6609    6.5758   -1.7208 C   0  0  0  0  0
    7.1837    5.3203   -1.6877 N   0  0  0  0  0
    6.0769    5.0767   -2.4084 C   0  0  0  0  0
    5.4012    5.9791   -3.1346 N   0  0  0  0  0
    5.8791    7.2232   -3.1559 C   0  0  0  0  0
    5.2065    8.1841   -3.9026 C   0  0  0  0  0
    5.6536    9.5057   -3.9829 C   0  0  0  0  0
    6.7984    9.8871   -3.2979 C   0  0  0  0  0
    7.4839    8.9419   -2.5385 C   0  0  0  0  0
    7.0348    7.5976   -2.4638 C   0  0  0  0  0
    5.5667    3.7068   -2.5007 C   0  0  0  0  0
    6.1476    2.6215   -1.9692 C   0  0  0  0  0
    5.5914    1.2874   -2.1996 C   0  0  0  0  0
    6.0615    0.5136   -3.2673 C   0  0  0  0  0
    5.5223   -0.7512   -3.5135 C   0  0  0  0  0
    4.5089   -1.2479   -2.6951 C   0  0  0  0  0
    4.0324   -0.4803   -1.6327 C   0  0  0  0  0
    4.5698    0.7860   -1.3862 C   0  0  0  0  0
   16.5617    7.8857    0.0186 H   0  0  0  0  0
   15.0357    8.3631   -0.7216 H   0  0  0  0  0
   15.3494    6.6506   -0.3536 H   0  0  0  0  0
   14.9857    8.9195    1.6792 H   0  0  0  0  0
   15.5493    7.2990    2.0856 H   0  0  0  0  0
   13.8563    6.6507    3.4836 H   0  0  0  0  0
   12.1829    6.7711    3.0612 H   0  0  0  0  0
   14.0196    9.1329    3.7582 H   0  0  0  0  0
   12.7404    8.4388    4.7542 H   0  0  0  0  0
   12.3188    9.3028    3.2756 H   0  0  0  0  0
   12.8871    8.1106   -0.3298 H   0  0  0  0  0
   12.6201    9.2208    0.9983 H   0  0  0  0  0
   10.5416    8.4330    0.1482 H   0  0  0  0  0
   10.6989    7.7835    1.7632 H   0  0  0  0  0
   11.3215    5.5565    0.8747 H   0  0  0  0  0
   11.4373    6.1991   -0.7584 H   0  0  0  0  0
    9.3988    4.9172   -0.5112 H   0  0  0  0  0
    9.0517    5.2626    1.9644 H   0  0  0  0  0
    7.5710    5.5672    1.0494 H   0  0  0  0  0
    8.5137    6.9251    1.6531 H   0  0  0  0  0
    9.5279    7.1889   -1.7162 H   0  0  0  0  0
    4.3058    7.8946   -4.4399 H   0  0  0  0  0
    5.1023   10.2301   -4.5767 H   0  0  0  0  0
    7.1532   10.9133   -3.3470 H   0  0  0  0  0
    8.3683    9.2536   -1.9874 H   0  0  0  0  0
    4.6602    3.6102   -3.0935 H   0  0  0  0  0
    7.0647    2.6803   -1.3912 H   0  0  0  0  0
    6.8463    0.8946   -3.9169 H   0  0  0  0  0
    5.8913   -1.3457   -4.3452 H   0  0  0  0  0
    4.0890   -2.2319   -2.8870 H   0  0  0  0  0
    3.2397   -0.8658   -0.9970 H   0  0  0  0  0
    4.1860    1.3779   -0.5587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195203

>  <PubChem CID>
44401118

>  <Formula>
C25H32N4

>  <Molecular Weight>
388.559000

>  <IUPAC Name>
1-N,1-N-diethyl-4-N-[2-[(E)-2-phenylethenyl]quinazolin-4-yl]pentane-1,4-diamine

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCCC(C)NC1=NC(=NC2=CC=CC=C21)C=CC3=CC=CC=C3

>  <Isomeric SMILES>
CCN(CC)CCCC(C)NC1=NC(=NC2=CC=CC=C21)/C=C/C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C25H32N4/c1-4-29(5-2)19-11-12-20(3)26-25-22-15-9-10-16-23(22)27-24(28-25)18-17-21-13-7-6-8-14-21/h6-10,13-18,20H,4-5,11-12,19H2,1-3H3,(H,26,27,28)/b18-17+

>  <InChI Key>
AASFDIYMKVKTAW-ISLYRVAYSA-N

