
 CHEMBL3360831

 60 61  0  0  0  0  0  0  0  0999 V2000
    1.1225   -0.2472    1.5998 C   0  0  0  0  0
    2.4648    0.3211    1.6647 N   0  0  0  0  0
    3.5100   -0.6996    1.7863 C   0  0  0  0  0
    3.8415   -1.4443    0.4862 C   0  0  0  0  0
    4.1853   -0.4828   -0.6874 C   0  0  0  0  0
    3.0098    0.5146   -0.7756 C   0  0  0  0  0
    2.7488    1.2306    0.5504 C   0  0  0  0  0
    4.3115   -1.2901   -2.0157 C   0  0  0  0  0
    5.3801   -2.2792   -2.0281 N   0  0  0  0  0
    5.1976   -3.6039   -1.7038 C   0  0  0  0  0
    4.1092   -4.0723   -1.3719 O   0  0  0  0  0
    6.4663   -4.4785   -1.8403 C   0  0  0  0  0
    6.4390   -5.2072   -3.1914 C   0  0  0  0  0
    7.5637   -6.2404   -3.3538 C   0  0  0  0  0
    7.4653   -7.0165   -4.6687 C   0  0  0  0  0
    6.2865   -7.8776   -4.6345 N   0  0  0  0  0
    6.0133   -8.5766   -5.6703 C   0  0  0  0  0
    4.9152   -9.3603   -5.6802 N   0  0  0  0  0
    6.6649   -8.6789   -6.8475 N   0  0  0  0  0
    7.6806   -3.6299   -1.6887 N   0  0  0  0  0
    5.4864    0.1537   -0.3643 N   0  0  0  0  0
    6.1488    1.2194   -0.9442 C   0  0  0  0  0
    7.3421    1.6465   -0.3336 C   0  0  0  0  0
    8.0346    2.7838   -0.7644 C   0  0  0  0  0
    7.5330    3.5419   -1.8128 C   0  0  0  0  0
    6.3546    3.1455   -2.4344 C   0  0  0  0  0
    5.6794    1.9937   -2.0048 C   0  0  0  0  0
    0.3721    0.5517    1.5849 H   0  0  0  0  0
    0.9174   -0.8440    2.4954 H   0  0  0  0  0
    0.9614   -0.8823    0.7235 H   0  0  0  0  0
    3.2360   -1.4268    2.5611 H   0  0  0  0  0
    4.4197   -0.2136    2.1618 H   0  0  0  0  0
    4.6780   -2.1239    0.6906 H   0  0  0  0  0
    2.9861   -2.0739    0.2095 H   0  0  0  0  0
    3.1420    1.2642   -1.5552 H   0  0  0  0  0
    2.1023   -0.0282   -1.0740 H   0  0  0  0  0
    3.6167    1.8484    0.8132 H   0  0  0  0  0
    1.9208    1.9398    0.4256 H   0  0  0  0  0
    4.5195   -0.6174   -2.8541 H   0  0  0  0  0
    3.3651   -1.7988   -2.2378 H   0  0  0  0  0
    6.3374   -1.9930   -2.2242 H   0  0  0  0  0
    6.4555   -5.2012   -1.0160 H   0  0  0  0  0
    6.4867   -4.4800   -4.0126 H   0  0  0  0  0
    5.4700   -5.7124   -3.2917 H   0  0  0  0  0
    7.5448   -6.9409   -2.5096 H   0  0  0  0  0
    8.5350   -5.7342   -3.3345 H   0  0  0  0  0
    8.3701   -7.6295   -4.7760 H   0  0  0  0  0
    7.4184   -6.3150   -5.5108 H   0  0  0  0  0
    4.3478   -9.1603   -4.8614 H   0  0  0  0  0
    4.3676   -9.2405   -6.5247 H   0  0  0  0  0
    7.6125   -8.3229   -6.8331 H   0  0  0  0  0
    6.6377   -9.6215   -7.2198 H   0  0  0  0  0
    7.7038   -3.2896   -0.7268 H   0  0  0  0  0
    8.5043   -4.2243   -1.7798 H   0  0  0  0  0
    6.1347   -0.5049    0.0603 H   0  0  0  0  0
    7.7401    1.0964    0.5168 H   0  0  0  0  0
    8.9523    3.0817   -0.2645 H   0  0  0  0  0
    8.0516    4.4376   -2.1412 H   0  0  0  0  0
    5.9491    3.7336   -3.2530 H   0  0  0  0  0
    4.7841    1.7264   -2.5497 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3360831

>  <PubChem CID>
118724538

>  <Formula>
C19H33N7O

>  <Molecular Weight>
375.521000

>  <IUPAC Name>
(2S)-2-amino-N-[(4-anilino-1-methylpiperidin-4-yl)methyl]-5-(diaminomethylideneamino)pentanamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC(CC1)(CNC(=O)C(CCCN=C(N)N)N)NC2=CC=CC=C2

>  <Isomeric SMILES>
CN1CCC(CC1)(CNC(=O)[C@H](CCCN=C(N)N)N)NC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H33N7O/c1-26-12-9-19(10-13-26,25-15-6-3-2-4-7-15)14-24-17(27)16(20)8-5-11-23-18(21)22/h2-4,6-7,16,25H,5,8-14,20H2,1H3,(H,24,27)(H4,21,22,23)/t16-/m0/s1

>  <InChI Key>
ALXATRYNMFDYIV-INIZCTEOSA-N

