
 CHEMBL1762405

 66 69  0  0  0  0  0  0  0  0999 V2000
   10.3320   -7.0684    6.9542 C   0  0  0  0  0
    9.7791   -6.4544    5.7035 C   0  0  0  0  0
   10.5583   -5.5575    5.0632 N   0  0  0  0  0
   10.0698   -4.9445    3.9754 C   0  0  0  0  0
    8.7937   -5.2151    3.4420 C   0  0  0  0  0
    8.3684   -4.4872    2.2998 C   0  0  0  0  0
    9.1889   -3.5404    1.6726 C   0  0  0  0  0
   10.4324   -3.2805    2.2306 C   0  0  0  0  0
   10.8580   -3.9843    3.3631 C   0  0  0  0  0
    8.6645   -2.9025    0.5337 N   0  0  0  0  0
    9.2203   -2.0964   -0.4321 C   0  0  0  0  0
    8.4930   -1.5211   -1.2411 O   0  0  0  0  0
   10.6794   -1.9390   -0.5683 C   0  0  0  0  0
   11.1942   -0.6565   -0.3239 C   0  0  0  0  0
   12.5672   -0.4324   -0.3880 C   0  0  0  0  0
   13.4238   -1.4824   -0.7071 C   0  0  0  0  0
   12.9086   -2.7513   -0.9864 C   0  0  0  0  0
   11.5245   -3.0000   -0.9487 C   0  0  0  0  0
   11.0021   -4.3823   -1.2782 C   0  0  0  0  0
   11.5056   -4.8177   -2.5421 O   0  0  0  0  0
   12.4726   -5.7765   -2.6151 C   0  0  0  0  0
   13.0683   -5.8828   -3.8754 C   0  0  0  0  0
   14.0902   -6.8044   -4.1130 C   0  0  0  0  0
   14.5359   -7.6422   -3.0854 C   0  0  0  0  0
   13.9172   -7.5545   -1.8314 C   0  0  0  0  0
   12.8939   -6.6265   -1.5956 C   0  0  0  0  0
   15.6302   -8.6515   -3.3358 C   0  0  0  0  0
   15.0632   -9.9534   -3.6796 N   0  0  0  0  0
   16.1118  -10.9199   -4.0016 C   0  0  0  0  0
   15.4833  -12.2484   -4.4289 C   0  0  0  0  0
   16.5619  -13.2902   -4.7231 C   0  0  0  0  0
   15.9581  -14.5413   -5.1679 N   0  0  0  0  0
    8.0190   -6.2095    4.0890 C   0  0  0  0  0
    8.5035   -6.7780    5.2682 C   0  0  0  0  0
    6.6888   -6.4928    3.7117 N   0  0  0  0  0
   10.1568   -8.1489    6.9627 H   0  0  0  0  0
    9.8580   -6.6200    7.8325 H   0  0  0  0  0
   11.4125   -6.9039    7.0214 H   0  0  0  0  0
    7.3785   -4.6736    1.8932 H   0  0  0  0  0
   11.0976   -2.5139    1.8538 H   0  0  0  0  0
   11.8343   -3.7604    3.7893 H   0  0  0  0  0
    7.6706   -3.0198    0.3687 H   0  0  0  0  0
   10.5231    0.1623   -0.0734 H   0  0  0  0  0
   12.9683    0.5582   -0.1900 H   0  0  0  0  0
   14.4972   -1.3135   -0.7543 H   0  0  0  0  0
   13.6029   -3.5471   -1.2507 H   0  0  0  0  0
    9.9154   -4.3679   -1.4009 H   0  0  0  0  0
   11.2033   -5.0570   -0.4431 H   0  0  0  0  0
   12.7349   -5.2333   -4.6818 H   0  0  0  0  0
   14.5329   -6.8617   -5.1043 H   0  0  0  0  0
   14.2260   -8.2220   -1.0289 H   0  0  0  0  0
   12.4510   -6.6180   -0.6071 H   0  0  0  0  0
   16.2545   -8.7308   -2.4370 H   0  0  0  0  0
   16.2799   -8.2837   -4.1403 H   0  0  0  0  0
   14.4382   -9.8406   -4.4777 H   0  0  0  0  0
   16.7476  -11.0821   -3.1232 H   0  0  0  0  0
   16.7443  -10.5412   -4.8137 H   0  0  0  0  0
   14.8645  -12.0935   -5.3226 H   0  0  0  0  0
   14.8195  -12.6172   -3.6361 H   0  0  0  0  0
   17.1614  -13.4765   -3.8252 H   0  0  0  0  0
   17.2368  -12.9249   -5.5047 H   0  0  0  0  0
   15.3285  -14.8944   -4.4477 H   0  0  0  0  0
   16.6839  -15.2474   -5.2840 H   0  0  0  0  0
    7.8993   -7.4779    5.8355 H   0  0  0  0  0
    6.3473   -7.3817    4.0662 H   0  0  0  0  0
    6.5176   -6.4097    2.7155 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 34  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762405

>  <PubChem CID>
52915515

>  <Formula>
C28H31N5O2

>  <Molecular Weight>
469.589000

>  <IUPAC Name>
N-(4-amino-2-methylquinolin-6-yl)-2-[[4-[(3-aminopropylamino)methyl]phenoxy]methyl]benzamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3COC4=CC=C(C=C4)CNCCCN)C(=C1)N

>  <Isomeric SMILES>
CC1=NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3COC4=CC=C(C=C4)CNCCCN)C(=C1)N

>  <InChI Std. ID>
InChI=1S/C28H31N5O2/c1-19-15-26(30)25-16-22(9-12-27(25)32-19)33-28(34)24-6-3-2-5-21(24)18-35-23-10-7-20(8-11-23)17-31-14-4-13-29/h2-3,5-12,15-16,31H,4,13-14,17-18,29H2,1H3,(H2,30,32)(H,33,34)

>  <InChI Key>
BMRYSGGABOUNDU-UHFFFAOYSA-N

