
 CHEMBL31388

 76 78  0  0  0  0  0  0  0  0999 V2000
    2.3922    2.6390    0.2755 C   0  0  0  0  0
    3.3403    3.4552   -0.6048 C   0  0  0  0  0
    4.7500    2.8502   -0.6492 C   0  0  0  0  0
    4.8327    1.5836   -1.4992 C   0  0  0  0  0
    4.2537    1.7775   -2.8262 N   0  0  0  0  0
    2.8908    2.3188   -2.8373 C   0  0  0  0  0
    2.7966    3.6106   -2.0297 C   0  0  0  0  0
    4.8298    1.0766   -3.8791 C   0  0  0  0  0
    5.8338    0.3803   -3.7582 O   0  0  0  0  0
    4.1877    1.2172   -5.0756 N   0  0  0  0  0
    4.7199    0.6709   -6.3162 C   0  0  0  0  0
    3.8876   -0.4960   -6.8696 C   0  0  0  0  0
    2.4078   -0.2282   -7.2328 C   0  0  0  0  0
    1.8019   -1.4975   -7.8492 C   0  0  0  0  0
    1.5439    0.1933   -6.0423 C   0  0  0  0  0
    4.8552    1.8622   -7.2875 C   0  0  0  0  0
    4.2983    2.9419   -7.0831 O   0  0  0  0  0
    5.6545    1.6405   -8.3865 N   0  0  0  0  0
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    7.1140    2.4227  -10.2657 C   0  0  0  0  0
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    9.4695    2.8526   -9.3232 C   0  0  0  0  0
   10.4917    2.0877   -8.8270 N   0  0  0  0  0
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    4.8052    3.2539  -10.0187 C   0  0  0  0  0
    4.1553    2.5043  -10.7462 O   0  0  0  0  0
    4.5101    4.5995   -9.8657 N   0  0  0  0  0
    3.3062    5.1405  -10.4741 C   0  0  0  0  0
    3.3740    6.6496  -10.6220 C   0  0  0  0  0
    2.1131    7.1777  -11.2376 C   0  0  0  0  0
    1.3477    7.9790  -10.7281 O   0  0  0  0  0
    1.8941    6.7143  -12.4814 O   0  0  0  0  0
    1.4069    3.1155    0.3205 H   0  0  0  0  0
    2.7772    2.5753    1.2986 H   0  0  0  0  0
    2.2527    1.6188   -0.0933 H   0  0  0  0  0
    3.4133    4.4549   -0.1575 H   0  0  0  0  0
    5.1093    2.6400    0.3647 H   0  0  0  0  0
    5.4323    3.5974   -1.0759 H   0  0  0  0  0
    5.8816    1.2770   -1.5756 H   0  0  0  0  0
    4.2921    0.7567   -1.0238 H   0  0  0  0  0
    2.5324    2.5228   -3.8473 H   0  0  0  0  0
    2.2309    1.5450   -2.4288 H   0  0  0  0  0
    3.3802    4.3864   -2.5430 H   0  0  0  0  0
    1.7580    3.9603   -2.0090 H   0  0  0  0  0
    3.7671    2.1265   -5.2136 H   0  0  0  0  0
    5.7372    0.3025   -6.1331 H   0  0  0  0  0
    3.9230   -1.3180   -6.1414 H   0  0  0  0  0
    4.3905   -0.8691   -7.7724 H   0  0  0  0  0
    2.3619    0.5629   -7.9909 H   0  0  0  0  0
    1.7991   -2.3247   -7.1301 H   0  0  0  0  0
    2.3670   -1.8150   -8.7313 H   0  0  0  0  0
    0.7668   -1.3231   -8.1639 H   0  0  0  0  0
    1.7440   -0.4267   -5.1617 H   0  0  0  0  0
    0.4765    0.1074   -6.2745 H   0  0  0  0  0
    1.7182    1.2401   -5.7816 H   0  0  0  0  0
    6.3167    0.8781   -8.3126 H   0  0  0  0  0
    6.3991    3.5749   -8.5650 H   0  0  0  0  0
    7.2854    3.2894  -10.9190 H   0  0  0  0  0
    6.7561    1.6196  -10.9230 H   0  0  0  0  0
    9.5801    3.9260   -9.4029 H   0  0  0  0  0
   11.3855    2.4393   -8.5113 H   0  0  0  0  0
   11.8605   -0.2836   -8.0119 H   0  0  0  0  0
   10.7644   -2.5076   -8.2102 H   0  0  0  0  0
    8.4840   -2.7071   -9.1355 H   0  0  0  0  0
    7.2529   -0.7005   -9.8974 H   0  0  0  0  0
    4.7935    4.9996   -8.9768 H   0  0  0  0  0
    2.4613    4.8493   -9.8390 H   0  0  0  0  0
    3.1556    4.6632  -11.4495 H   0  0  0  0  0
    4.2247    6.9583  -11.2399 H   0  0  0  0  0
    3.5041    7.1234   -9.6420 H   0  0  0  0  0
    1.0611    7.1475  -12.7644 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  7  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
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  4  5  1  0  0  0
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  5  6  1  0  0  0
  5  8  1  0  0  0
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  6 46  1  0  0  0
  6 47  1  0  0  0
  7 48  1  0  0  0
  7 49  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 50  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
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 19 30  1  0  0  0
 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 23 24  1  0  0  0
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 25 26  1  0  0  0
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 27 28  1  0  0  0
 27 69  1  0  0  0
 28 29  2  0  0  0
 28 70  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  1  0  0  0
 33 72  1  0  0  0
 33 73  1  0  0  0
 34 35  1  0  0  0
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 34 75  1  0  0  0
 35 37  1  0  0  0
 35 36  2  0  0  0
 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL31388

>  <PubChem CID>
44279333

>  <Formula>
C27H39N5O5

>  <Molecular Weight>
513.639000

>  <IUPAC Name>
3-[[(2R)-3-(1H-indol-3-yl)-2-[[(2S)-4-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]pentanoyl]amino]propanoyl]amino]propanoic acid

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCN(CC1)C(=O)NC(CC(C)C)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC(=O)O

>  <Isomeric SMILES>
CC1CCN(CC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC2=CNC3=CC=CC=C32)C(=O)NCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C27H39N5O5/c1-17(2)14-22(31-27(37)32-12-9-18(3)10-13-32)26(36)30-23(25(35)28-11-8-24(33)34)15-19-16-29-21-7-5-4-6-20(19)21/h4-7,16-18,22-23,29H,8-15H2,1-3H3,(H,28,35)(H,30,36)(H,31,37)(H,33,34)/t22-,23+/m0/s1

>  <InChI Key>
GSRUXCOSJXLLMZ-XZOQPEGZSA-N

