
 CHEMBL228846

 48 49  0  0  0  0  0  0  0  0999 V2000
   -0.7282   -1.8898    0.7159 C   0  0  0  0  0
    0.5383   -1.4140    0.3610 C   0  0  0  0  0
    1.0981   -1.6807   -0.9037 C   0  0  0  0  0
    0.3287   -2.4377   -1.8051 C   0  0  0  0  0
   -0.9404   -2.9034   -1.4526 C   0  0  0  0  0
   -1.4704   -2.6360   -0.1944 C   0  0  0  0  0
   -1.8565   -3.8211   -2.5850 Cl  0  0  0  0  0
    2.4489   -1.1954   -1.2648 C   0  0  0  0  0
    3.4973   -1.2073   -0.3276 C   0  0  0  0  0
    4.7794   -0.7576   -0.6604 C   0  0  0  0  0
    5.0504   -0.2993   -1.9535 C   0  0  0  0  0
    4.0216   -0.2614   -2.8957 C   0  0  0  0  0
    2.7376   -0.7059   -2.5527 C   0  0  0  0  0
    6.4083    0.1813   -2.3350 C   0  0  0  0  0
    6.5549    0.9993   -3.2327 O   0  0  0  0  0
    7.4488   -0.3751   -1.6232 N   0  0  0  0  0
    8.8433   -0.0585   -1.9363 C   0  0  0  0  0
    9.6891   -0.1280   -0.6594 C   0  0  0  0  0
    9.2548    0.8964    0.3982 C   0  0  0  0  0
   10.0604    0.7650    1.6915 C   0  0  0  0  0
   11.4611    1.0417    1.4029 N   0  0  0  0  0
   12.3119    0.9617    2.3529 C   0  0  0  0  0
   12.1367    0.6484    3.6543 N   0  0  0  0  0
   13.6132    1.2194    2.1075 N   0  0  0  0  0
    9.4185   -1.0566   -2.9490 C   0  0  0  0  0
   10.4942   -0.9684   -3.5220 O   0  0  0  0  0
    8.6807   -2.1835   -3.0891 O   0  0  0  0  0
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    1.0844   -0.8170    1.0894 H   0  0  0  0  0
    0.7224   -2.6828   -2.7889 H   0  0  0  0  0
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    3.3288   -1.5758    0.6826 H   0  0  0  0  0
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    4.2133    0.1131   -3.8995 H   0  0  0  0  0
    1.9570   -0.6509   -3.3095 H   0  0  0  0  0
    7.2886   -1.2964   -1.2358 H   0  0  0  0  0
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   10.7423    0.0365   -0.9189 H   0  0  0  0  0
    9.6298   -1.1374   -0.2306 H   0  0  0  0  0
    8.1950    0.7587    0.6428 H   0  0  0  0  0
    9.3646    1.9093   -0.0077 H   0  0  0  0  0
    9.9348   -0.2470    2.0951 H   0  0  0  0  0
    9.6721    1.4822    2.4245 H   0  0  0  0  0
   11.2464    0.2185    3.8671 H   0  0  0  0  0
   12.9056    0.1002    4.0226 H   0  0  0  0  0
   13.7129    1.5974    1.1694 H   0  0  0  0  0
   14.0153    1.8521    2.7879 H   0  0  0  0  0
    9.1984   -2.7097   -3.7345 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 31  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
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 16 17  1  0  0  0
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 17 25  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
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 19 20  1  0  0  0
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 19 41  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL228846

>  <PubChem CID>
44426471

>  <Formula>
C19H21ClN4O3

>  <Molecular Weight>
388.852000

>  <IUPAC Name>
(2R)-2-[[4-(3-chlorophenyl)benzoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H21ClN4O3/c20-15-4-1-3-14(11-15)12-6-8-13(9-7-12)17(25)24-16(18(26)27)5-2-10-23-19(21)22/h1,3-4,6-9,11,16H,2,5,10H2,(H,24,25)(H,26,27)(H4,21,22,23)/t16-/m1/s1

>  <InChI Key>
KSUDJVTZGHCAMM-MRXNPFEDSA-N

