
 CHEMBL3350686

 76 78  0  0  0  0  0  0  0  0999 V2000
    5.8538    5.6420   -2.5536 C   0  0  0  0  0
    5.2282    4.8115   -1.4293 C   0  0  0  0  0
    3.7024    4.9956   -1.3851 C   0  0  0  0  0
    2.9785    4.2463   -2.4970 C   0  0  0  0  0
    3.3109    2.7627   -2.4406 C   0  0  0  0  0
    4.8130    2.5278   -2.5636 C   0  0  0  0  0
    5.6523    3.3305   -1.5587 C   0  0  0  0  0
    5.5728    2.6669   -0.2782 O   0  0  0  0  0
    6.6721    2.8331    0.5044 C   0  0  0  0  0
    7.6039    3.5894    0.2649 O   0  0  0  0  0
    6.6088    1.9959    1.5711 N   0  0  0  0  0
    7.7168    1.8029    2.5247 C   0  0  0  0  0
    8.1239    3.1447    3.1627 C   0  0  0  0  0
    7.3013    0.7815    3.6262 C   0  0  0  0  0
    6.0704    1.1723    4.4001 C   0  0  0  0  0
    6.0359    1.9505    5.5418 C   0  0  0  0  0
    4.7275    2.1446    5.8927 N   0  0  0  0  0
    3.8967    1.4862    5.0179 C   0  0  0  0  0
    2.4982    1.4238    4.9793 C   0  0  0  0  0
    1.9105    0.6553    3.9709 C   0  0  0  0  0
    2.6924   -0.0321    3.0471 C   0  0  0  0  0
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    4.7101    0.8302    4.0933 C   0  0  0  0  0
    8.8908    1.1239    1.7352 C   0  0  0  0  0
    8.6749    0.3180    0.8268 O   0  0  0  0  0
   10.1724    1.3539    2.1988 N   0  0  0  0  0
   11.3622    0.8245    1.5224 C   0  0  0  0  0
   12.1054    1.9117    0.7065 C   0  0  0  0  0
   12.5213    3.1615    1.4532 C   0  0  0  0  0
   13.5514    3.1372    2.4031 C   0  0  0  0  0
   13.9314    4.3024    3.0734 C   0  0  0  0  0
   13.3083    5.5125    2.7790 C   0  0  0  0  0
   12.3035    5.5574    1.8157 C   0  0  0  0  0
   11.9078    4.3889    1.1610 C   0  0  0  0  0
   12.2487    0.0572    2.5189 C   0  0  0  0  0
   13.4543   -0.4113    1.9253 O   0  0  0  0  0
   -1.6779   -0.3204    1.6331 O   0  0  0  0  0
    6.9470    5.5977   -2.4923 H   0  0  0  0  0
    5.5634    6.6943   -2.4689 H   0  0  0  0  0
    5.5592    5.2838   -3.5442 H   0  0  0  0  0
    5.6140    5.2159   -0.4846 H   0  0  0  0  0
    3.4487    6.0613   -1.4394 H   0  0  0  0  0
    3.3273    4.6379   -0.4177 H   0  0  0  0  0
    1.8966    4.3870   -2.3942 H   0  0  0  0  0
    3.2570    4.6553   -3.4756 H   0  0  0  0  0
    2.9413    2.3367   -1.5001 H   0  0  0  0  0
    2.7923    2.2399   -3.2527 H   0  0  0  0  0
    5.0082    1.4559   -2.4363 H   0  0  0  0  0
    5.1247    2.7941   -3.5809 H   0  0  0  0  0
    6.6911    3.2666   -1.9100 H   0  0  0  0  0
    5.8646    1.3163    1.5235 H   0  0  0  0  0
    8.6972    3.7726    2.4727 H   0  0  0  0  0
    8.7540    2.9932    4.0470 H   0  0  0  0  0
    7.2474    3.7231    3.4753 H   0  0  0  0  0
    8.1329    0.6314    4.3283 H   0  0  0  0  0
    7.1247   -0.2027    3.1702 H   0  0  0  0  0
    6.8296    2.4085    6.1171 H   0  0  0  0  0
    4.4093    2.6982    6.6758 H   0  0  0  0  0
    1.8863    1.9517    5.7032 H   0  0  0  0  0
    0.8268    0.5846    3.9127 H   0  0  0  0  0
    2.2141   -0.6345    2.2781 H   0  0  0  0  0
    4.6825   -0.5086    2.3758 H   0  0  0  0  0
   10.3381    2.1307    2.8271 H   0  0  0  0  0
   11.0382    0.0838    0.7797 H   0  0  0  0  0
   11.4502    2.2094   -0.1240 H   0  0  0  0  0
   12.9958    1.4855    0.2264 H   0  0  0  0  0
   14.0855    2.2142    2.6197 H   0  0  0  0  0
   14.7265    4.2667    3.8140 H   0  0  0  0  0
   13.6159    6.4219    3.2884 H   0  0  0  0  0
   11.8320    6.5043    1.5652 H   0  0  0  0  0
   11.1257    4.4489    0.4053 H   0  0  0  0  0
   11.7074   -0.8095    2.9153 H   0  0  0  0  0
   12.5099    0.6781    3.3811 H   0  0  0  0  0
   13.2109   -1.0436    1.2260 H   0  0  0  0  0
   -1.7585    0.4371    2.2316 H   0  0  0  0  0
   -1.4998    0.0828    0.7697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
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  2  7  1  0  0  0
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  3  4  1  0  0  0
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  9 10  2  0  0  0
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 32 33  1  0  0  0
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 34 71  1  0  0  0
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 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3350686

>  <PubChem CID>
118719078

>  <Formula>
C29H39N3O5

>  <Molecular Weight>
509.647000

>  <IUPAC Name>
(2-methylcyclohexyl) N-[(2R)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-2-methyl-1-oxopropan-2-yl]carbamate;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCCC1OC(=O)NC(C)(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CC=CC=C4)CO.O

>  <Isomeric SMILES>
CC1CCCCC1OC(=O)N[C@](C)(CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)CO.O

>  <InChI Std. ID>
InChI=1S/C29H37N3O4.H2O/c1-20-10-6-9-15-26(20)36-28(35)32-29(2,17-22-18-30-25-14-8-7-13-24(22)25)27(34)31-23(19-33)16-21-11-4-3-5-12-21;/h3-5,7-8,11-14,18,20,23,26,30,33H,6,9-10,15-17,19H2,1-2H3,(H,31,34)(H,32,35);1H2/t20?,23-,26?,29+;/m0./s1

>  <InChI Key>
ABZVZPIJQNLYSC-NJYQPYITSA-N

