
 Spermidine tris-PheG

 74 76  0  0  0  0  0  0  0  0999 V2000
   -2.5851   -8.2372   -5.3537 C   0  0  0  0  0
   -2.1167   -7.1177   -6.0376 C   0  0  0  0  0
   -0.8612   -6.5854   -5.7330 C   0  0  0  0  0
   -0.0788   -7.1398   -4.7131 C   0  0  0  0  0
   -0.5471   -8.2886   -4.0602 C   0  0  0  0  0
   -1.7969   -8.8295   -4.3702 C   0  0  0  0  0
    1.2354   -6.6929   -4.4240 N   0  0  0  0  0
    1.6951   -5.4172   -4.6163 C   0  0  0  0  0
    1.2551   -4.2519   -4.3102 N   0  0  0  0  0
   -0.0026   -4.0790   -3.5963 C   0  0  0  0  0
    0.1386   -4.4282   -2.1166 C   0  0  0  0  0
   -1.2378   -4.4568   -1.4521 C   0  0  0  0  0
   -1.1443   -4.7504    0.0465 C   0  0  0  0  0
   -2.4641   -5.0025    0.6380 N   0  0  0  0  0
   -3.3676   -3.8424    0.6819 C   0  0  0  0  0
   -4.6104   -4.0519   -0.1892 C   0  0  0  0  0
   -5.3924   -2.7517   -0.3601 C   0  0  0  0  0
   -6.7450   -3.0449   -0.8339 N   0  0  0  0  0
   -7.7109   -3.2125    0.0158 C   0  0  0  0  0
   -7.6230   -3.1403    1.3613 N   0  0  0  0  0
   -8.9214   -3.5468   -0.5090 N   0  0  0  0  0
  -10.2308   -3.5843    0.0017 C   0  0  0  0  0
  -11.1406   -4.4777   -0.5907 C   0  0  0  0  0
  -12.4421   -4.6253   -0.1034 C   0  0  0  0  0
  -12.8562   -3.8849    0.9979 C   0  0  0  0  0
  -11.9724   -2.9915    1.5983 C   0  0  0  0  0
  -10.6715   -2.8428    1.1016 C   0  0  0  0  0
   -2.9421   -6.2742    0.8717 C   0  0  0  0  0
   -3.5570   -6.7912    1.8900 N   0  0  0  0  0
   -3.7137   -6.0996    3.0945 C   0  0  0  0  0
   -2.7722   -6.2639    4.1141 C   0  0  0  0  0
   -2.9729   -5.6874    5.3705 C   0  0  0  0  0
   -4.1220   -4.9360    5.6150 C   0  0  0  0  0
   -5.0767   -4.7804    4.6118 C   0  0  0  0  0
   -4.8819   -5.3810    3.3654 C   0  0  0  0  0
   -2.7879   -7.1158   -0.1847 N   0  0  0  0  0
    2.9249   -5.4482   -5.2033 N   0  0  0  0  0
   -3.5610   -8.6518   -5.5927 H   0  0  0  0  0
   -2.7256   -6.6592   -6.8124 H   0  0  0  0  0
   -0.5049   -5.7221   -6.2918 H   0  0  0  0  0
    0.0619   -8.7653   -3.2959 H   0  0  0  0  0
   -2.1535   -9.7133   -3.8471 H   0  0  0  0  0
    1.8590   -7.3516   -4.8816 H   0  0  0  0  0
   -0.8234   -4.6265   -4.0607 H   0  0  0  0  0
   -0.2858   -3.0221   -3.6802 H   0  0  0  0  0
    0.7847   -3.6906   -1.6256 H   0  0  0  0  0
    0.6210   -5.4034   -1.9903 H   0  0  0  0  0
   -1.8583   -5.2110   -1.9492 H   0  0  0  0  0
   -1.7366   -3.4935   -1.6125 H   0  0  0  0  0
   -0.6761   -3.9002    0.5593 H   0  0  0  0  0
   -0.4841   -5.6074    0.2307 H   0  0  0  0  0
   -2.8414   -2.9409    0.3434 H   0  0  0  0  0
   -3.6559   -3.6289    1.7142 H   0  0  0  0  0
   -5.2482   -4.8222    0.2578 H   0  0  0  0  0
   -4.3280   -4.4311   -1.1802 H   0  0  0  0  0
   -4.8966   -2.1352   -1.1215 H   0  0  0  0  0
   -5.3897   -2.1448    0.5529 H   0  0  0  0  0
   -6.7404   -3.0032    1.8197 H   0  0  0  0  0
   -8.3867   -3.4608    1.9369 H   0  0  0  0  0
   -8.8696   -3.6871   -1.5114 H   0  0  0  0  0
  -10.8309   -5.0848   -1.4389 H   0  0  0  0  0
  -13.1244   -5.3236   -0.5809 H   0  0  0  0  0
  -13.8656   -3.9997    1.3838 H   0  0  0  0  0
  -12.2968   -2.4021    2.4519 H   0  0  0  0  0
  -10.0251   -2.1028    1.5645 H   0  0  0  0  0
   -1.8941   -6.8747    3.9324 H   0  0  0  0  0
   -2.2423   -5.8426    6.1611 H   0  0  0  0  0
   -4.2817   -4.4923    6.5944 H   0  0  0  0  0
   -5.9819   -4.2157    4.8064 H   0  0  0  0  0
   -5.6456   -5.3048    2.5961 H   0  0  0  0  0
   -1.9024   -7.0711   -0.6616 H   0  0  0  0  0
   -3.0352   -8.0603    0.0860 H   0  0  0  0  0
    3.5953   -5.9960   -4.6775 H   0  0  0  0  0
    3.2653   -4.4909   -5.2658 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 37  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 13 51  1  0  0  0
 14 28  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 52  1  0  0  0
 15 53  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 58  1  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 25  2  0  0  0
 24 62  1  0  0  0
 25 26  1  0  0  0
 25 63  1  0  0  0
 26 27  2  0  0  0
 26 64  1  0  0  0
 27 65  1  0  0  0
 28 36  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
 32 67  1  0  0  0
 33 34  1  0  0  0
 33 68  1  0  0  0
 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 36 71  1  0  0  0
 36 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
M  END

>  <Chemical Name>
Spermidine tris-PheG

>  <PubChem CID>
71589167

>  <Formula>
C28H37N9

>  <Molecular Weight>
499.667000

>  <IUPAC Name>
1-[4-[[amino(anilino)methylidene]amino]butyl]-1-[3-[[amino(anilino)methylidene]amino]propyl]-2-phenylguanidine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=NCCCCN(CCCN=C(N)NC2=CC=CC=C2)C(=NC3=CC=CC=C3)N)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=NCCCCN(CCCN=C(N)NC2=CC=CC=C2)C(=NC3=CC=CC=C3)N)N

>  <InChI Std. ID>
InChI=1S/C28H37N9/c29-26(34-23-13-4-1-5-14-23)32-19-10-11-21-37(28(31)36-25-17-8-3-9-18-25)22-12-20-33-27(30)35-24-15-6-2-7-16-24/h1-9,13-18H,10-12,19-22H2,(H2,31,36)(H3,29,32,34)(H3,30,33,35)

>  <InChI Key>
ASLYPGQJJKJRQX-UHFFFAOYSA-N

