
 CHEMBL3342683

 67 70  0  0  0  0  0  0  0  0999 V2000
   -1.6061    1.3490    0.9419 C   0  0  0  0  0
   -1.0943    0.2555    1.6374 C   0  0  0  0  0
    0.2533   -0.0896    1.5063 C   0  0  0  0  0
    1.1057    0.6587    0.6837 C   0  0  0  0  0
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    3.5935    1.0617    0.3158 C   0  0  0  0  0
    4.6764    0.2265    0.1272 O   0  0  0  0  0
    4.1866   -1.0375    0.3679 C   0  0  0  0  0
    2.8954   -1.0563    0.6396 N   0  0  0  0  0
    5.2066   -2.1634    0.3575 C   0  0  0  0  0
    6.0783   -2.0875    1.6197 C   0  0  0  0  0
    5.5099   -2.2081    2.8993 C   0  0  0  0  0
    6.3099   -2.1375    4.0411 C   0  0  0  0  0
    7.6865   -1.9576    3.9207 C   0  0  0  0  0
    8.2664   -1.8454    2.6589 C   0  0  0  0  0
    7.4687   -1.9057    1.5145 C   0  0  0  0  0
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    7.1437    5.9393   -0.9662 C   0  0  0  0  0
    8.6300    6.0369   -1.3209 C   0  0  0  0  0
    9.4408    5.4508   -0.2600 N   0  0  0  0  0
    9.8943    4.2613   -0.3513 C   0  0  0  0  0
    9.7591    3.3350   -1.3258 N   0  0  0  0  0
   10.6024    3.7408    0.6740 N   0  0  0  0  0
    4.2648    4.9032   -1.6553 C   0  0  0  0  0
    3.9718    4.3684   -2.7144 O   0  0  0  0  0
    3.7781    6.1224   -1.3461 O   0  0  0  0  0
   -2.6526    1.6217    1.0479 H   0  0  0  0  0
   -1.7428   -0.3308    2.2825 H   0  0  0  0  0
    0.6372   -0.9499    2.0509 H   0  0  0  0  0
    1.1833    2.3262   -0.7105 H   0  0  0  0  0
   -1.1702    2.9403   -0.4436 H   0  0  0  0  0
    5.8528   -1.9455   -0.5071 H   0  0  0  0  0
    4.4366   -2.3556    3.0125 H   0  0  0  0  0
    5.8569   -2.2245    5.0255 H   0  0  0  0  0
    8.3069   -1.9070    4.8119 H   0  0  0  0  0
    9.3413   -1.7124    2.5673 H   0  0  0  0  0
    7.9422   -1.8183    0.5391 H   0  0  0  0  0
    6.6241   -4.5205    0.4331 H   0  0  0  0  0
    5.8800   -6.8084   -0.0236 H   0  0  0  0  0
    3.5251   -7.2624   -0.6589 H   0  0  0  0  0
    1.9211   -5.3812   -0.8522 H   0  0  0  0  0
    2.6221   -3.0976   -0.4257 H   0  0  0  0  0
    5.3484    2.2330   -1.0135 H   0  0  0  0  0
    4.9717    4.8335    0.3758 H   0  0  0  0  0
    6.8311    4.0435   -1.9478 H   0  0  0  0  0
    7.2380    3.9122   -0.2401 H   0  0  0  0  0
    6.9662    6.3933    0.0162 H   0  0  0  0  0
    6.5748    6.5215   -1.7002 H   0  0  0  0  0
    8.9015    7.0962   -1.3996 H   0  0  0  0  0
    8.8251    5.6073   -2.3088 H   0  0  0  0  0
    9.4622    3.6991   -2.2207 H   0  0  0  0  0
   10.5875    2.7596   -1.4242 H   0  0  0  0  0
   10.5714    4.3817    1.4622 H   0  0  0  0  0
   10.2532    2.8321    0.9540 H   0  0  0  0  0
    3.1528    6.3312   -2.0704 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
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  8 25  1  0  0  0
  9 10  1  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 63  1  0  0  0
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 35 66  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3342683

>  <PubChem CID>
101886252

>  <Formula>
C29H29N5O4

>  <Molecular Weight>
511.582000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(OC(=N2)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(OC(=N2)C(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C29H29N5O4/c30-29(31)32-18-10-17-22(28(36)37)33-26(35)25-24(21-15-8-3-9-16-21)34-27(38-25)23(19-11-4-1-5-12-19)20-13-6-2-7-14-20/h1-9,11-16,22-23H,10,17-18H2,(H,33,35)(H,36,37)(H4,30,31,32)/t22-/m0/s1

>  <InChI Key>
DAFWJIQCPWKKEK-QFIPXVFZSA-N

