
 CHEMBL2208065

 79 79  0  0  0  0  0  0  0  0999 V2000
   11.6659   -2.3545   -1.4311 C   0  0  0  0  0
   11.8155   -1.4451   -0.2223 C   0  0  0  0  0
   10.5031   -0.7376    0.1157 C   0  0  0  0  0
   10.6768    0.2093    1.3056 C   0  0  0  0  0
    9.3708    0.9325    1.6386 C   0  0  0  0  0
    9.4820    1.8683    2.8471 C   0  0  0  0  0
   10.5162    2.9955    2.7349 C   0  0  0  0  0
   10.2445    3.9654    1.5813 C   0  0  0  0  0
   11.2984    5.0714    1.4543 C   0  0  0  0  0
   11.3138    6.0553    2.6271 C   0  0  0  0  0
   12.4146    7.0851    2.4556 C   0  0  0  0  0
   13.4327    7.0640    3.1376 O   0  0  0  0  0
   12.2128    7.9607    1.4084 N   0  0  0  0  0
   13.1816    9.0207    1.0768 C   0  0  0  0  0
   13.2328   10.1502    2.1103 C   0  0  0  0  0
   13.8611   11.4296    1.5289 C   0  0  0  0  0
   13.9675   12.5456    2.5657 C   0  0  0  0  0
   12.6363   13.0805    2.8188 N   0  0  0  0  0
   12.4290   13.7491    3.8839 C   0  0  0  0  0
   13.2589   14.0593    4.9041 N   0  0  0  0  0
   11.2125   14.2928    4.1063 N   0  0  0  0  0
   14.5711    8.4030    0.7651 C   0  0  0  0  0
   15.6450    8.9592    0.9750 O   0  0  0  0  0
   14.4875    7.2206    0.0573 N   0  0  0  0  0
   15.6872    6.4733   -0.2916 C   0  0  0  0  0
   15.3185    5.0458   -0.7163 C   0  0  0  0  0
   16.5044    4.2010   -1.1065 C   0  0  0  0  0
   16.9025    4.1381   -2.4505 C   0  0  0  0  0
   18.0291    3.4072   -2.8203 C   0  0  0  0  0
   18.7627    2.7266   -1.8550 C   0  0  0  0  0
   18.3710    2.7748   -0.5159 C   0  0  0  0  0
   17.2480    3.5136   -0.1404 C   0  0  0  0  0
   16.3981    7.2143   -1.4436 C   0  0  0  0  0
   15.8183    7.6769   -2.4222 O   0  0  0  0  0
   17.7619    7.2755   -1.3489 N   0  0  0  0  0
   12.6164   -2.8507   -1.6514 H   0  0  0  0  0
   11.3682   -1.7838   -2.3164 H   0  0  0  0  0
   10.9125   -3.1278   -1.2504 H   0  0  0  0  0
   12.5966   -0.7037   -0.4271 H   0  0  0  0  0
   12.1494   -2.0389    0.6367 H   0  0  0  0  0
    9.7310   -1.4823    0.3442 H   0  0  0  0  0
   10.1569   -0.1695   -0.7563 H   0  0  0  0  0
   11.4593    0.9373    1.0651 H   0  0  0  0  0
   11.0160   -0.3575    2.1810 H   0  0  0  0  0
    8.5967    0.1860    1.8581 H   0  0  0  0  0
    9.0174    1.4898    0.7638 H   0  0  0  0  0
    9.7227    1.2689    3.7342 H   0  0  0  0  0
    8.4955    2.3107    3.0343 H   0  0  0  0  0
   11.5231    2.5744    2.6391 H   0  0  0  0  0
   10.5023    3.5445    3.6831 H   0  0  0  0  0
    9.2509    4.4142    1.6987 H   0  0  0  0  0
   10.2335    3.4126    0.6350 H   0  0  0  0  0
   11.1008    5.6204    0.5245 H   0  0  0  0  0
   12.2906    4.6203    1.3324 H   0  0  0  0  0
   11.5010    5.5356    3.5713 H   0  0  0  0  0
   10.3521    6.5705    2.7205 H   0  0  0  0  0
   11.2606    8.1016    1.0957 H   0  0  0  0  0
   12.8163    9.4330    0.1259 H   0  0  0  0  0
   13.7958    9.8290    2.9954 H   0  0  0  0  0
   12.2135   10.3777    2.4485 H   0  0  0  0  0
   13.2755   11.7719    0.6677 H   0  0  0  0  0
   14.8707   11.2229    1.1624 H   0  0  0  0  0
   14.6041   13.3420    2.1633 H   0  0  0  0  0
   14.4464   12.1477    3.4677 H   0  0  0  0  0
   14.1209   13.5301    4.9237 H   0  0  0  0  0
   12.7912   14.0124    5.8014 H   0  0  0  0  0
   10.6552   14.2269    3.2599 H   0  0  0  0  0
   11.2789   15.2552    4.4131 H   0  0  0  0  0
   13.5799    6.7785    0.0081 H   0  0  0  0  0
   16.3416    6.4564    0.5892 H   0  0  0  0  0
   14.6030    5.0705   -1.5494 H   0  0  0  0  0
   14.7823    4.5472    0.1036 H   0  0  0  0  0
   16.3483    4.6814   -3.2141 H   0  0  0  0  0
   18.3357    3.3774   -3.8624 H   0  0  0  0  0
   19.6410    2.1536   -2.1429 H   0  0  0  0  0
   18.9453    2.2396    0.2367 H   0  0  0  0  0
   16.9607    3.5488    0.9080 H   0  0  0  0  0
   18.2560    7.0070   -0.5087 H   0  0  0  0  0
   18.2592    7.7950   -2.0559 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  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 10 56  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 14 22  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 61  1  0  0  0
 16 62  1  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 19  2  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 67  1  0  0  0
 21 68  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 69  1  0  0  0
 25 33  1  0  0  0
 25 26  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 73  1  0  0  0
 29 30  2  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 30 75  1  0  0  0
 31 32  2  0  0  0
 31 76  1  0  0  0
 32 77  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 78  1  0  0  0
 35 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208065

>  <PubChem CID>
71454333

>  <Formula>
C26H44N6O3

>  <Molecular Weight>
488.677000

>  <IUPAC Name>
N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]undecanamide

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N

>  <Isomeric SMILES>
CCCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N

>  <InChI Std. ID>
InChI=1S/C26H44N6O3/c1-2-3-4-5-6-7-8-12-17-23(33)31-21(16-13-18-30-26(28)29)25(35)32-22(24(27)34)19-20-14-10-9-11-15-20/h9-11,14-15,21-22H,2-8,12-13,16-19H2,1H3,(H2,27,34)(H,31,33)(H,32,35)(H4,28,29,30)/t21-,22-/m0/s1

>  <InChI Key>
PCEBFSJNYQNEMC-VXKWHMMOSA-N

