
 CHEMBL311134

 84 88  0  0  0  0  0  0  0  0999 V2000
   -0.7392    3.3528    3.1972 C   0  0  0  0  0
    0.3456    4.1751    3.8939 C   0  0  0  0  0
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   -0.4090    3.9972    6.2708 C   0  0  0  0  0
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    1.8128    3.0321    5.6050 C   0  0  0  0  0
    2.2370    2.9227    6.7457 O   0  0  0  0  0
    2.5219    2.5156    4.5550 N   0  0  0  0  0
    3.7024    1.6860    4.7610 C   0  0  0  0  0
    3.3204    0.2435    4.5058 C   0  0  0  0  0
    3.7970   -0.8527    5.4289 C   0  0  0  0  0
    2.3452   -0.4678    5.4161 C   0  0  0  0  0
    4.7390    2.2032    3.7480 C   0  0  0  0  0
    4.6396    1.9553    2.5414 O   0  0  0  0  0
    5.7380    3.0386    4.1448 N   0  0  0  0  0
    6.0233    3.6390    5.4603 C   0  0  0  0  0
    7.3999    3.1517    5.9487 C   0  0  0  0  0
    7.7670    3.5930    7.3374 C   0  0  0  0  0
    7.4749    2.9425    8.5287 C   0  0  0  0  0
    7.9554    3.7191    9.5560 N   0  0  0  0  0
    8.6578    4.7923    9.0654 C   0  0  0  0  0
    9.3613    5.7974    9.7414 C   0  0  0  0  0
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    6.3156    6.1720    0.6794 N   0  0  0  0  0
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    6.4160    7.4429    2.4897 N   0  0  0  0  0
    3.4019    7.6565    5.8151 C   0  0  0  0  0
    2.2567    7.2495    5.8983 O   0  0  0  0  0
    3.8219    8.6532    6.6204 O   0  0  0  0  0
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   -1.7142    3.4572    3.6825 H   0  0  0  0  0
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   -0.3387    6.0003    2.9229 H   0  0  0  0  0
    0.9457    6.2271    4.0877 H   0  0  0  0  0
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   -1.3353    3.5469    5.8911 H   0  0  0  0  0
    2.0309    2.3366    3.6940 H   0  0  0  0  0
    4.0767    1.7812    5.7812 H   0  0  0  0  0
    3.2494    0.0134    3.4469 H   0  0  0  0  0
    4.0730   -1.8035    4.9866 H   0  0  0  0  0
    4.3747   -0.5900    6.3079 H   0  0  0  0  0
    1.6389   -1.1534    4.9615 H   0  0  0  0  0
    1.9528    0.0623    6.2776 H   0  0  0  0  0
    6.2912    3.3834    3.3631 H   0  0  0  0  0
    5.2480    3.3859    6.1866 H   0  0  0  0  0
    8.1833    3.4645    5.2465 H   0  0  0  0  0
    7.4105    2.0532    5.9232 H   0  0  0  0  0
    7.8690    3.5016   10.5388 H   0  0  0  0  0
    9.3942    5.8372   10.8250 H   0  0  0  0  0
   10.6076    7.5314    9.4643 H   0  0  0  0  0
   10.5630    7.4216    6.9952 H   0  0  0  0  0
    9.2825    5.6537    5.8399 H   0  0  0  0  0
    5.8365    1.5870    8.3206 H   0  0  0  0  0
    6.6941    1.4589    9.8684 H   0  0  0  0  0
    7.4388    0.8241    8.3963 H   0  0  0  0  0
    3.9021    5.1071    5.3738 H   0  0  0  0  0
    5.4101    7.6753    5.1069 H   0  0  0  0  0
    3.7774    8.3750    3.2812 H   0  0  0  0  0
    3.1725    6.7292    3.2185 H   0  0  0  0  0
    4.2579    5.6349    0.8959 H   0  0  0  0  0
    8.1452    7.1134    1.2586 H   0  0  0  0  0
    6.8292    7.9942    3.2297 H   0  0  0  0  0
    3.0592    8.8177    7.2134 H   0  0  0  0  0
    0.6029    3.8768    8.2101 H   0  0  0  0  0
   -0.1108    2.3387    7.6570 H   0  0  0  0  0
   -1.1369    3.6313    8.2808 H   0  0  0  0  0
  1  2  1  0  0  0
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  7  8  1  0  0  0
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  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL311134

>  <PubChem CID>
44314581

>  <Formula>
C31H41N7O5

>  <Molecular Weight>
591.713000

>  <IUPAC Name>
2-[[(2R)-2-[[2-cyclopropyl-2-[[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]amino]acetyl]amino]-3-(2-methyl-1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CCCC(N1C(=O)NC(C2CC2)C(=O)NC(CC3=C(NC4=CC=CC=C43)C)C(=O)NC(CC5=CN=CN5)C(=O)O)C

>  <Isomeric SMILES>
C[C@@H]1CCC[C@@H](N1C(=O)NC(C2CC2)C(=O)N[C@H](CC3=C(NC4=CC=CC=C43)C)C(=O)NC(CC5=CN=CN5)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C31H41N7O5/c1-17-7-6-8-18(2)38(17)31(43)37-27(20-11-12-20)29(40)35-25(14-23-19(3)34-24-10-5-4-9-22(23)24)28(39)36-26(30(41)42)13-21-15-32-16-33-21/h4-5,9-10,15-18,20,25-27,34H,6-8,11-14H2,1-3H3,(H,32,33)(H,35,40)(H,36,39)(H,37,43)(H,41,42)/t17-,18+,25-,26?,27?/m1/s1

>  <InChI Key>
DMUAWZXRYTUAPH-AOQHXWKCSA-N

