
 CHEMBL228900

 65 67  0  0  0  0  0  0  0  0999 V2000
    1.3662    2.2048   -0.4208 C   0  0  0  0  0
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   -3.5153   -4.4893   -1.2444 O   0  0  0  0  0
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    3.0048   -0.6770   -0.0576 H   0  0  0  0  0
    2.8689    0.3970   -1.4076 H   0  0  0  0  0
    0.4488    0.5541    1.4266 H   0  0  0  0  0
    4.0601    0.6779    2.6347 H   0  0  0  0  0
    5.0699   -1.1879    3.9001 H   0  0  0  0  0
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    0.3495   -1.5191    2.4133 H   0  0  0  0  0
    3.0995    3.1194    2.0422 H   0  0  0  0  0
    2.7561    5.0052    3.5950 H   0  0  0  0  0
    0.7798    5.0463    5.0944 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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  5 41  1  0  0  0
  6  7  1  0  0  0
  7 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL228900

>  <PubChem CID>
44426478

>  <Formula>
C24H32N6O3

>  <Molecular Weight>
452.559000

>  <IUPAC Name>
(2R)-2-[(4-benzhydrylpiperazine-1-carbonyl)amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)NC(CCCN=C(N)N)C(=O)O

>  <Isomeric SMILES>
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)N[C@H](CCCN=C(N)N)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H32N6O3/c25-23(26)27-13-7-12-20(22(31)32)28-24(33)30-16-14-29(15-17-30)21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20-21H,7,12-17H2,(H,28,33)(H,31,32)(H4,25,26,27)/t20-/m1/s1

>  <InChI Key>
IVISQVQWPLFQDL-HXUWFJFHSA-N

