
 CHEMBL2208318

 72 74  0  0  0  0  0  0  0  0999 V2000
    4.5059    1.2562   -5.2299 C   0  0  0  0  0
    3.6514    0.1627   -5.1308 C   0  0  0  0  0
    4.1491   -1.1310   -5.3049 C   0  0  0  0  0
    5.5072   -1.3534   -5.5614 C   0  0  0  0  0
    6.3469   -0.2404   -5.6950 C   0  0  0  0  0
    5.8518    1.0544   -5.5210 C   0  0  0  0  0
    6.0302   -2.7733   -5.6973 C   0  0  0  0  0
    7.0184   -3.2178   -4.5891 C   0  0  0  0  0
    8.3981   -2.5715   -4.8750 C   0  0  0  0  0
    8.9592   -2.6501   -5.9670 O   0  0  0  0  0
    8.9888   -1.8656   -3.8681 N   0  0  0  0  0
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    7.0092   -3.5413   -2.1143 C   0  0  0  0  0
    8.1923   -3.8861   -2.0674 O   0  0  0  0  0
    6.1341   -3.3739   -0.8442 C   0  0  0  0  0
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    3.7669    0.3950    0.6882 C   0  0  0  0  0
    4.1402    1.6886    0.5795 N   0  0  0  0  0
    3.0339    0.2330    1.8103 N   0  0  0  0  0
    4.6750   -3.4002   -1.0538 N   0  0  0  0  0
    4.0410   -4.5333   -1.5175 C   0  0  0  0  0
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    1.8448   -4.1520    2.4151 C   0  0  0  0  0
    2.3437   -4.6335    1.2014 C   0  0  0  0  0
    1.7237   -4.2459   -2.5800 C   0  0  0  0  0
    1.8229   -2.9701   -3.1551 C   0  0  0  0  0
    0.9619   -2.5862   -4.1872 C   0  0  0  0  0
    0.0246   -3.4822   -4.6923 C   0  0  0  0  0
   -0.0577   -4.7656   -4.1622 C   0  0  0  0  0
    0.7805   -5.1435   -3.1111 C   0  0  0  0  0
    4.1212    2.2638   -5.0999 H   0  0  0  0  0
    2.5963    0.3194   -4.9261 H   0  0  0  0  0
    3.4684   -1.9750   -5.2497 H   0  0  0  0  0
    7.3984   -0.3620   -5.9445 H   0  0  0  0  0
    6.5212    1.9048   -5.6218 H   0  0  0  0  0
    6.4762   -2.8832   -6.6944 H   0  0  0  0  0
    5.1756   -3.4637   -5.6783 H   0  0  0  0  0
    7.1820   -4.2995   -4.6826 H   0  0  0  0  0
    8.8076   -2.1966   -2.9254 H   0  0  0  0  0
    9.9386   -1.5742   -4.0536 H   0  0  0  0  0
    5.4278   -2.9624   -3.2125 H   0  0  0  0  0
    6.3621   -4.2322   -0.2019 H   0  0  0  0  0
    7.6420   -2.1392    0.0790 H   0  0  0  0  0
    6.0748   -2.0302    0.8508 H   0  0  0  0  0
    6.9287   -0.7183   -1.7905 H   0  0  0  0  0
    6.7051    0.0581   -0.2399 H   0  0  0  0  0
    4.5188   -1.0995   -2.0273 H   0  0  0  0  0
    4.7986    0.5650   -1.6797 H   0  0  0  0  0
    4.4997    1.9622   -0.3248 H   0  0  0  0  0
    3.4115    2.3254    0.8804 H   0  0  0  0  0
    2.8907   -0.7558    1.9975 H   0  0  0  0  0
    3.4508    0.6939    2.6112 H   0  0  0  0  0
    4.1320   -2.7819   -0.4463 H   0  0  0  0  0
    2.3543   -5.7156   -1.2029 H   0  0  0  0  0
    0.7878   -2.4174   -0.8701 H   0  0  0  0  0
   -0.0577   -1.5950    1.2452 H   0  0  0  0  0
    0.5771   -2.6967    3.3759 H   0  0  0  0  0
    2.1194   -4.6413    3.3461 H   0  0  0  0  0
    3.0042   -5.4992    1.2134 H   0  0  0  0  0
    2.5248   -2.2398   -2.7582 H   0  0  0  0  0
    1.0089   -1.5782   -4.5895 H   0  0  0  0  0
   -0.6467   -3.1766   -5.4902 H   0  0  0  0  0
   -0.7918   -5.4668   -4.5505 H   0  0  0  0  0
    0.6712   -6.1414   -2.6905 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  8  1  0  0  0
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  9 10  2  0  0  0
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 27 32  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 32 67  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2208318

>  <PubChem CID>
71452594

>  <Formula>
C29H34N6O3

>  <Molecular Weight>
514.630000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C29H34N6O3/c30-26(36)24(19-20-11-4-1-5-12-20)35-27(37)23(17-10-18-33-29(31)32)34-28(38)25(21-13-6-2-7-14-21)22-15-8-3-9-16-22/h1-9,11-16,23-25H,10,17-19H2,(H2,30,36)(H,34,38)(H,35,37)(H4,31,32,33)/t23-,24-/m0/s1

>  <InChI Key>
QHRQNVHQRRXWNL-ZEQRLZLVSA-N

