
 CHEMBL3217121

 64 64  0  0  0  0  0  0  0  0999 V2000
    2.7903    3.8058    2.7106 C   0  0  0  0  0
    3.9682    2.8931    2.5234 C   0  0  0  0  0
    3.7790    1.5240    2.2745 C   0  0  0  0  0
    4.8904    0.6658    2.1065 C   0  0  0  0  0
    6.1926    1.2129    2.1970 C   0  0  0  0  0
    6.3704    2.5784    2.4431 C   0  0  0  0  0
    5.2648    3.4134    2.6062 C   0  0  0  0  0
    7.2788    0.4127    2.0560 N   0  0  0  0  0
    7.1474   -0.9217    1.8383 C   0  0  0  0  0
    5.9095   -1.4753    1.7636 N   0  0  0  0  0
    4.7741   -0.7329    1.8836 C   0  0  0  0  0
    3.5012   -1.3845    1.8000 N   0  0  0  0  0
    3.3503   -2.8261    1.9989 C   0  0  0  0  0
    3.8363   -3.2166    3.4217 C   0  0  0  0  0
    2.9686   -2.5437    4.4997 C   0  0  0  0  0
    1.5010   -2.9606    4.3426 C   0  0  0  0  0
    0.9860   -2.6055    2.9401 C   0  0  0  0  0
    1.8539   -3.2620    1.8416 C   0  0  0  0  0
    1.7127   -4.7066    1.9745 N   0  0  0  0  0
    1.9901   -5.6006    1.0810 C   0  0  0  0  0
    2.4372   -5.2510   -0.2228 N   0  0  0  0  0
    1.8108   -6.9689    1.4090 N   0  0  0  0  0
    8.3345   -1.7842    1.6627 C   0  0  0  0  0
    9.5928   -1.3002    1.7320 C   0  0  0  0  0
   10.8228   -2.1269    1.5436 C   0  0  0  0  0
   10.7837   -3.5049    1.2302 C   0  0  0  0  0
   11.9697   -4.2249    1.0583 C   0  0  0  0  0
   13.2055   -3.5897    1.1956 C   0  0  0  0  0
   13.2581   -2.2289    1.5050 C   0  0  0  0  0
   12.0762   -1.5012    1.6770 C   0  0  0  0  0
   14.6890   -4.5003    0.9775 Cl  0  0  0  0  0
    0.6676    3.3036   -2.0602 Cl  0  0  0  0  0
   -0.1187    5.8177    4.0061 Cl  0  0  0  0  0
   -2.4454   -0.8750   -3.0607 Cl  0  0  0  0  0
    2.8334    4.2682    3.7191 H   0  0  0  0  0
    1.8271    3.2603    2.6183 H   0  0  0  0  0
    2.8125    4.6073    1.9424 H   0  0  0  0  0
    2.7681    1.1546    2.2292 H   0  0  0  0  0
    7.3679    2.9924    2.5153 H   0  0  0  0  0
    5.4180    4.4680    2.8020 H   0  0  0  0  0
    2.6607   -0.8255    1.6248 H   0  0  0  0  0
    3.9677   -3.3520    1.2387 H   0  0  0  0  0
    4.8952   -2.9276    3.5757 H   0  0  0  0  0
    3.7842   -4.3199    3.5472 H   0  0  0  0  0
    3.3289   -2.8379    5.5084 H   0  0  0  0  0
    3.0535   -1.4377    4.4150 H   0  0  0  0  0
    0.8794   -2.4502    5.1088 H   0  0  0  0  0
    1.4145   -4.0568    4.5060 H   0  0  0  0  0
   -0.0682   -2.9447    2.8346 H   0  0  0  0  0
    0.9793   -1.5020    2.8301 H   0  0  0  0  0
    1.4448   -2.9362    0.8620 H   0  0  0  0  0
    2.5672   -4.2733   -0.5149 H   0  0  0  0  0
    2.6175   -5.9940   -0.9171 H   0  0  0  0  0
    1.4875   -7.2402    2.3506 H   0  0  0  0  0
    2.0066   -7.7025    0.7153 H   0  0  0  0  0
    8.1511   -2.8309    1.4680 H   0  0  0  0  0
    9.7323   -0.2416    1.9361 H   0  0  0  0  0
    9.8529   -4.0353    1.1119 H   0  0  0  0  0
   11.9260   -5.2793    0.8163 H   0  0  0  0  0
   14.2149   -1.7337    1.6119 H   0  0  0  0  0
   12.1389   -0.4467    1.9156 H   0  0  0  0  0
    1.8883    2.8273   -1.6415 H   0  0  0  0  0
   -1.0804    5.0579    3.3815 H   0  0  0  0  0
   -1.9178    0.3323   -3.4561 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
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 11  1  0  0  0
  5  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  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
 19 20  2  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 52  1  0  0  0
 21 53  1  0  0  0
 22 54  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
 34 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3217121

>  <PubChem CID>
90665163

>  <Formula>
C24H30Cl4N6

>  <Molecular Weight>
544.346000

>  <IUPAC Name>
2-[(1R,2S)-2-[[2-[(E)-2-(4-chlorophenyl)ethenyl]-6-methylquinazolin-4-yl]amino]cyclohexyl]guanidine;trihydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N=C(N=C2NC3CCCCC3N=C(N)N)C=CC4=CC=C(C=C4)Cl.Cl.Cl.Cl

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N=C(N=C2N[C@H]3CCCC[C@H]3N=C(N)N)/C=C/C4=CC=C(C=C4)Cl.Cl.Cl.Cl

>  <InChI Std. ID>
InChI=1S/C24H27ClN6.3ClH/c1-15-6-12-19-18(14-15)23(29-20-4-2-3-5-21(20)30-24(26)27)31-22(28-19)13-9-16-7-10-17(25)11-8-16;;;/h6-14,20-21H,2-5H2,1H3,(H4,26,27,30)(H,28,29,31);3*1H/b13-9+;;;/t20-,21+;;;/m0.../s1

>  <InChI Key>
AMCWXNQITISICH-NKEJUGFZSA-N

