
 CHEMBL228901

 61 63  0  0  0  0  0  0  0  0999 V2000
   -3.0381   -1.4677    0.3311 C   0  0  0  0  0
   -2.5175   -0.6938    1.3634 C   0  0  0  0  0
   -1.1625   -0.3477    1.3711 C   0  0  0  0  0
   -0.2982   -0.7660    0.3436 C   0  0  0  0  0
   -0.8627   -1.5063   -0.7155 C   0  0  0  0  0
   -2.2105   -1.8741   -0.7098 C   0  0  0  0  0
    1.1915   -0.3671    0.2968 C   0  0  0  0  0
    1.7170    0.3375    1.5544 C   0  0  0  0  0
    1.6638    1.7417    1.6381 C   0  0  0  0  0
    2.1021    2.4081    2.7842 C   0  0  0  0  0
    2.6046    1.6837    3.8620 C   0  0  0  0  0
    2.6613    0.2932    3.7985 C   0  0  0  0  0
    2.2135   -0.3769    2.6573 C   0  0  0  0  0
    2.1576   -1.4629   -0.1940 C   0  0  0  0  0
    3.3020   -1.0906   -0.9187 C   0  0  0  0  0
    4.1701   -2.0583   -1.4333 C   0  0  0  0  0
    3.9211   -3.4214   -1.2304 C   0  0  0  0  0
    2.8027   -3.8021   -0.4809 C   0  0  0  0  0
    1.9452   -2.8304    0.0513 C   0  0  0  0  0
    4.8507   -4.4015   -1.8671 C   0  0  0  0  0
    5.5429   -4.0574   -2.8199 O   0  0  0  0  0
    4.8891   -5.6755   -1.3426 N   0  0  0  0  0
    5.6262   -6.7503   -2.0153 C   0  0  0  0  0
    6.1163   -7.7682   -0.9799 C   0  0  0  0  0
    6.9972   -8.8613   -1.5945 C   0  0  0  0  0
    7.5898   -9.8077   -0.5495 C   0  0  0  0  0
    8.5025   -9.0555    0.2990 N   0  0  0  0  0
    9.4917   -9.6395    0.8564 C   0  0  0  0  0
    9.8991  -10.9263    0.8108 N   0  0  0  0  0
   10.3182   -8.9307    1.6549 N   0  0  0  0  0
    4.6758   -7.4095   -3.0161 C   0  0  0  0  0
    3.4757   -7.5937   -2.8652 O   0  0  0  0  0
    5.2977   -7.8592   -4.1258 O   0  0  0  0  0
   -4.0884   -1.7457    0.3331 H   0  0  0  0  0
   -3.1664   -0.3525    2.1661 H   0  0  0  0  0
   -0.8036    0.2650    2.1951 H   0  0  0  0  0
   -0.2473   -1.8206   -1.5574 H   0  0  0  0  0
   -2.6112   -2.4749   -1.5221 H   0  0  0  0  0
    1.2110    0.3923   -0.5022 H   0  0  0  0  0
    1.2635    2.3261    0.8120 H   0  0  0  0  0
    2.0475    3.4925    2.8367 H   0  0  0  0  0
    2.9494    2.2018    4.7531 H   0  0  0  0  0
    3.0533   -0.2728    4.6397 H   0  0  0  0  0
    2.2586   -1.4630    2.6388 H   0  0  0  0  0
    3.5211   -0.0395   -1.0987 H   0  0  0  0  0
    5.0407   -1.7427   -2.0062 H   0  0  0  0  0
    2.5451   -4.8445   -0.3261 H   0  0  0  0  0
    1.0817   -3.1582    0.6286 H   0  0  0  0  0
    4.2090   -5.9591   -0.6539 H   0  0  0  0  0
    6.4684   -6.3098   -2.5610 H   0  0  0  0  0
    5.2608   -8.2355   -0.4747 H   0  0  0  0  0
    6.6785   -7.2318   -0.2052 H   0  0  0  0  0
    7.8089   -8.4001   -2.1703 H   0  0  0  0  0
    6.4026   -9.4612   -2.2928 H   0  0  0  0  0
    8.0901  -10.6187   -1.0884 H   0  0  0  0  0
    6.7901  -10.2458    0.0585 H   0  0  0  0  0
    9.4899  -11.4754    0.0675 H   0  0  0  0  0
   10.9101  -11.0010    0.7944 H   0  0  0  0  0
    9.9237   -8.0097    1.8227 H   0  0  0  0  0
   10.5048   -9.4032    2.5305 H   0  0  0  0  0
    4.5770   -8.2340   -4.6726 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228901

>  <PubChem CID>
44426481

>  <Formula>
C26H28N4O3

>  <Molecular Weight>
444.535000

>  <IUPAC Name>
(2R)-2-[(4-benzhydrylbenzoyl)amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H28N4O3/c27-26(28)29-17-7-12-22(25(32)33)30-24(31)21-15-13-20(14-16-21)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,13-16,22-23H,7,12,17H2,(H,30,31)(H,32,33)(H4,27,28,29)/t22-/m1/s1

>  <InChI Key>
OUXMSYHZKGJHMD-JOCHJYFZSA-N

