
 CHEMBL3342685

 57 59  0  0  0  0  0  0  0  0999 V2000
   -0.7778   -1.6271    4.0877 C   0  0  0  0  0
   -1.2035   -2.1315    2.8626 C   0  0  0  0  0
   -0.6054   -1.6920    1.6798 C   0  0  0  0  0
    0.4369   -0.7437    1.6998 C   0  0  0  0  0
    0.8488   -0.2475    2.9482 C   0  0  0  0  0
    0.2453   -0.6846    4.1303 C   0  0  0  0  0
    1.0611   -0.2979    0.3681 C   0  0  0  0  0
    1.9815    0.9247    0.4579 C   0  0  0  0  0
    1.4473    2.2125    0.2719 C   0  0  0  0  0
    2.2528    3.3459    0.4021 C   0  0  0  0  0
    3.6014    3.2118    0.7238 C   0  0  0  0  0
    4.1470    1.9454    0.9159 C   0  0  0  0  0
    3.3444    0.8105    0.7878 C   0  0  0  0  0
    1.6985   -1.4584   -0.3632 C   0  0  0  0  0
    2.6524   -2.2834    0.0385 N   0  0  0  0  0
    2.8000   -3.1651   -1.0220 C   0  0  0  0  0
    1.9123   -2.8322   -2.0169 C   0  0  0  0  0
    1.1999   -1.7449   -1.6113 O   0  0  0  0  0
    3.7635   -4.2570   -1.0410 C   0  0  0  0  0
    3.7575   -5.1401   -1.8911 O   0  0  0  0  0
    4.6646   -4.1820   -0.0081 N   0  0  0  0  0
    5.6836   -5.1907    0.2545 C   0  0  0  0  0
    5.0876   -6.5440    0.6728 C   0  0  0  0  0
    4.1461   -6.5014    1.8893 C   0  0  0  0  0
    4.8212   -6.1184    3.2085 C   0  0  0  0  0
    5.2337   -4.7207    3.1988 N   0  0  0  0  0
    4.4343   -3.7987    3.5725 C   0  0  0  0  0
    3.1609   -3.8670    4.0139 N   0  0  0  0  0
    4.8480   -2.5146    3.5386 N   0  0  0  0  0
    6.6685   -5.2820   -0.9227 C   0  0  0  0  0
    6.9054   -4.4123   -1.7503 O   0  0  0  0  0
    7.4274   -6.3987   -0.9110 O   0  0  0  0  0
   -1.2480   -1.9620    5.0085 H   0  0  0  0  0
   -2.0055   -2.8644    2.8254 H   0  0  0  0  0
   -0.9596   -2.0998    0.7339 H   0  0  0  0  0
    1.6394    0.4954    3.0268 H   0  0  0  0  0
    0.5720   -0.2797    5.0850 H   0  0  0  0  0
    0.2092    0.0196   -0.2547 H   0  0  0  0  0
    0.3935    2.3437    0.0331 H   0  0  0  0  0
    1.8261    4.3352    0.2573 H   0  0  0  0  0
    4.2270    4.0943    0.8282 H   0  0  0  0  0
    5.1982    1.8378    1.1709 H   0  0  0  0  0
    3.7945   -0.1653    0.9645 H   0  0  0  0  0
    1.6883   -3.2260   -2.9976 H   0  0  0  0  0
    4.4984   -3.4695    0.6978 H   0  0  0  0  0
    6.3008   -4.7921    1.0650 H   0  0  0  0  0
    5.8959   -7.2536    0.8888 H   0  0  0  0  0
    4.5331   -6.9760   -0.1700 H   0  0  0  0  0
    3.7248   -7.5075    2.0125 H   0  0  0  0  0
    3.2987   -5.8368    1.6872 H   0  0  0  0  0
    5.7106   -6.7410    3.3614 H   0  0  0  0  0
    4.1564   -6.3384    4.0521 H   0  0  0  0  0
    2.7040   -4.7539    3.8485 H   0  0  0  0  0
    2.5859   -3.1029    3.6696 H   0  0  0  0  0
    5.8525   -2.4751    3.3942 H   0  0  0  0  0
    4.5827   -2.0015    4.3702 H   0  0  0  0  0
    8.0319   -6.2624   -1.6705 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342685

>  <PubChem CID>
71566580

>  <Formula>
C23H25N5O4

>  <Molecular Weight>
435.484000

>  <IUPAC Name>
(2S)-2-[(2-benzhydryl-1,3-oxazole-4-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=NC(=CO3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=NC(=CO3)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H25N5O4/c24-23(25)26-13-7-12-17(22(30)31)27-20(29)18-14-32-21(28-18)19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,14,17,19H,7,12-13H2,(H,27,29)(H,30,31)(H4,24,25,26)/t17-/m0/s1

>  <InChI Key>
BAXWQAVOSJXPIM-KRWDZBQOSA-N

