
 CHEMBL170207

 69 72  0  0  0  0  0  0  0  0999 V2000
    8.6470    0.6564   -1.6120 C   0  0  0  0  0
    8.1319    1.6946   -0.6243 C   0  0  0  0  0
    6.6067    1.7494   -0.6496 C   0  0  0  0  0
    6.0336    2.8218    0.2858 C   0  0  0  0  0
    4.4931    2.7927    0.3410 C   0  0  0  0  0
    3.9252    3.7573    1.4173 C   0  0  0  0  0
    4.6630    4.5456    2.0120 O   0  0  0  0  0
    2.5515    3.7250    1.6669 N   0  0  0  0  0
    1.6436    2.6838    1.1737 C   0  0  0  0  0
    1.2049    1.8002    2.3504 C   0  0  0  0  0
    0.5921    2.6365    3.3818 N   0  0  0  0  0
    1.1609    3.8337    3.7618 C   0  0  0  0  0
    0.8656    4.3113    4.8556 O   0  0  0  0  0
    1.9752    4.6239    2.7033 C   0  0  0  0  0
    1.0637    5.6604    2.0490 C   0  0  0  0  0
    0.8486    6.8472    2.9391 C   0  0  0  0  0
   -0.1976    7.1548    3.4849 O   0  0  0  0  0
    1.9303    7.6400    3.0295 O   0  0  0  0  0
    0.2633    0.6710    1.8928 C   0  0  0  0  0
    1.0093   -0.4503    1.2074 C   0  0  0  0  0
    1.5907   -1.4772    1.9659 C   0  0  0  0  0
    2.3436   -2.4783    1.3477 C   0  0  0  0  0
    2.5309   -2.4602   -0.0323 C   0  0  0  0  0
    1.9515   -1.4502   -0.7960 C   0  0  0  0  0
    1.1873   -0.4558   -0.1827 C   0  0  0  0  0
    3.9039    3.1600   -0.9481 N   0  0  0  0  0
    3.6058    2.2146   -1.9016 C   0  0  0  0  0
    3.7993    1.0151   -1.7233 O   0  0  0  0  0
    3.0459    2.7289   -3.1421 C   0  0  0  0  0
    2.3276    3.9013   -3.3164 C   0  0  0  0  0
    1.9419    3.9779   -4.6299 N   0  0  0  0  0
    2.4049    2.8886   -5.3285 C   0  0  0  0  0
    2.2606    2.5525   -6.6804 C   0  0  0  0  0
    2.8551    1.3659   -7.1225 C   0  0  0  0  0
    3.5613    0.5474   -6.2460 C   0  0  0  0  0
    3.6875    0.8935   -4.8971 C   0  0  0  0  0
    3.0998    2.0865   -4.4238 C   0  0  0  0  0
    9.7406    0.6273   -1.5999 H   0  0  0  0  0
    8.3249    0.8919   -2.6325 H   0  0  0  0  0
    8.2763   -0.3427   -1.3598 H   0  0  0  0  0
    8.5461    2.6755   -0.8830 H   0  0  0  0  0
    8.4821    1.4440    0.3827 H   0  0  0  0  0
    6.2075    0.7670   -0.3681 H   0  0  0  0  0
    6.2909    1.9514   -1.6780 H   0  0  0  0  0
    6.3793    3.8122   -0.0387 H   0  0  0  0  0
    6.4321    2.6625    1.2962 H   0  0  0  0  0
    4.1927    1.7747    0.6171 H   0  0  0  0  0
    2.1050    2.0779    0.4025 H   0  0  0  0  0
    0.7822    3.1855    0.7170 H   0  0  0  0  0
    2.0999    1.3715    2.8228 H   0  0  0  0  0
    0.1193    2.1811    4.1556 H   0  0  0  0  0
    2.7901    5.1122    3.2490 H   0  0  0  0  0
    0.0801    5.2400    1.8062 H   0  0  0  0  0
    1.4857    6.0278    1.1055 H   0  0  0  0  0
    1.6426    8.3771    3.6094 H   0  0  0  0  0
   -0.5200    1.0635    1.2316 H   0  0  0  0  0
   -0.2682    0.2524    2.7572 H   0  0  0  0  0
    1.4700   -1.5022    3.0458 H   0  0  0  0  0
    2.7945   -3.2671    1.9437 H   0  0  0  0  0
    3.1342   -3.2252   -0.5131 H   0  0  0  0  0
    2.1184   -1.4179   -1.8710 H   0  0  0  0  0
    0.7626    0.3281   -0.8056 H   0  0  0  0  0
    3.8623    4.1391   -1.1973 H   0  0  0  0  0
    2.0285    4.6713   -2.6182 H   0  0  0  0  0
    1.3900    4.7216   -5.0354 H   0  0  0  0  0
    1.7099    3.1854   -7.3687 H   0  0  0  0  0
    2.7655    1.0792   -8.1678 H   0  0  0  0  0
    4.0205   -0.3692   -6.6085 H   0  0  0  0  0
    4.2402    0.2473   -4.2193 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5 26  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 11  1  0  0  0
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 16 17  2  0  0  0
 18 55  1  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL170207

>  <PubChem CID>
44382709

>  <Formula>
C28H32N4O5

>  <Molecular Weight>
504.587000

>  <IUPAC Name>
2-[(2S,5S)-5-benzyl-1-[(2S)-2-(1H-indole-3-carbonylamino)hexanoyl]-3-oxopiperazin-2-yl]acetic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(C(=O)N1CC(NC(=O)C1CC(=O)O)CC2=CC=CC=C2)NC(=O)C3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N1C[C@@H](NC(=O)[C@@H]1CC(=O)O)CC2=CC=CC=C2)NC(=O)C3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C28H32N4O5/c1-2-3-12-23(31-26(35)21-16-29-22-13-8-7-11-20(21)22)28(37)32-17-19(14-18-9-5-4-6-10-18)30-27(36)24(32)15-25(33)34/h4-11,13,16,19,23-24,29H,2-3,12,14-15,17H2,1H3,(H,30,36)(H,31,35)(H,33,34)/t19-,23-,24-/m0/s1

>  <InChI Key>
AAAFGBNICGQDQE-IGKWTDBASA-N

