
 CHEMBL2111203

 76 78  0  0  0  0  0  0  0  0999 V2000
    4.3561    3.2694   -3.6373 C   0  0  0  0  0
    4.2673    2.7084   -2.2125 C   0  0  0  0  0
    2.8332    2.2578   -1.8836 C   0  0  0  0  0
    2.4295    0.9710   -2.6002 C   0  0  0  0  0
    3.4316   -0.1490   -2.3465 C   0  0  0  0  0
    4.8561    0.2705   -2.7051 C   0  0  0  0  0
    5.2853    1.5676   -2.0043 C   0  0  0  0  0
    5.4280    1.2616   -0.5966 O   0  0  0  0  0
    6.3917    1.9465    0.0671 C   0  0  0  0  0
    7.0307    2.8813   -0.3776 O   0  0  0  0  0
    6.5803    1.3715    1.2900 N   0  0  0  0  0
    7.4259    1.9579    2.3544 C   0  0  0  0  0
    6.9765    3.3816    2.7203 C   0  0  0  0  0
    7.4264    1.0291    3.6075 C   0  0  0  0  0
    6.0978    0.8890    4.2986 C   0  0  0  0  0
    5.6231    1.7024    5.3103 C   0  0  0  0  0
    4.3769    1.2684    5.6677 N   0  0  0  0  0
    4.0260    0.1683    4.9218 C   0  0  0  0  0
    2.8538   -0.5966    4.9472 C   0  0  0  0  0
    2.7740   -1.6892    4.0800 C   0  0  0  0  0
    3.8297   -2.0071    3.2298 C   0  0  0  0  0
    4.9953   -1.2314    3.2179 C   0  0  0  0  0
    5.0965   -0.1121    4.0712 C   0  0  0  0  0
    8.9138    1.9889    1.8839 C   0  0  0  0  0
    9.7030    2.8739    2.2094 O   0  0  0  0  0
    9.3354    0.8359    1.2414 N   0  0  0  0  0
   10.6942    0.7171    0.7086 C   0  0  0  0  0
   11.1117   -0.7583    0.5251 C   0  0  0  0  0
   11.2842   -1.5097    1.8277 C   0  0  0  0  0
   10.2406   -2.2825    2.3537 C   0  0  0  0  0
   10.4128   -2.9844    3.5487 C   0  0  0  0  0
   11.6267   -2.9211    4.2295 C   0  0  0  0  0
   12.6706   -2.1522    3.7178 C   0  0  0  0  0
   12.5001   -1.4476    2.5247 C   0  0  0  0  0
   10.8120    1.4872   -0.6230 C   0  0  0  0  0
   12.1385    1.4436   -1.1415 O   0  0  0  0  0
   -1.3584   -0.0637    0.9148 O   0  0  0  0  0
    5.3678    3.6345   -3.8440 H   0  0  0  0  0
    3.6672    4.1110   -3.7658 H   0  0  0  0  0
    4.1117    2.5207   -4.3970 H   0  0  0  0  0
    4.5097    3.5286   -1.5248 H   0  0  0  0  0
    2.1208    3.0527   -2.1363 H   0  0  0  0  0
    2.7487    2.0992   -0.8013 H   0  0  0  0  0
    1.4360    0.6579   -2.2586 H   0  0  0  0  0
    2.3444    1.1521   -3.6783 H   0  0  0  0  0
    3.3881   -0.4446   -1.2914 H   0  0  0  0  0
    3.1516   -1.0312   -2.9336 H   0  0  0  0  0
    5.5378   -0.5415   -2.4249 H   0  0  0  0  0
    4.9329    0.3941   -3.7918 H   0  0  0  0  0
    6.2644    1.8529   -2.4103 H   0  0  0  0  0
    5.8145    0.7690    1.5655 H   0  0  0  0  0
    7.1923    4.0939    1.9162 H   0  0  0  0  0
    7.5026    3.7455    3.6112 H   0  0  0  0  0
    5.9002    3.4300    2.9142 H   0  0  0  0  0
    8.1612    1.3981    4.3371 H   0  0  0  0  0
    7.7733    0.0247    3.3284 H   0  0  0  0  0
    6.0664    2.5601    5.8002 H   0  0  0  0  0
    3.7964    1.6861    6.3823 H   0  0  0  0  0
    2.0349   -0.3588    5.6186 H   0  0  0  0  0
    1.8773   -2.3052    4.0796 H   0  0  0  0  0
    3.7517   -2.8708    2.5739 H   0  0  0  0  0
    5.8147   -1.5031    2.5594 H   0  0  0  0  0
    8.6081    0.2448    0.8576 H   0  0  0  0  0
   11.3826    1.1837    1.4261 H   0  0  0  0  0
   12.0641   -0.8199   -0.0173 H   0  0  0  0  0
   10.3796   -1.2830   -0.1021 H   0  0  0  0  0
    9.2897   -2.3498    1.8334 H   0  0  0  0  0
    9.6000   -3.5854    3.9478 H   0  0  0  0  0
   11.7613   -3.4716    5.1567 H   0  0  0  0  0
   13.6186   -2.1031    4.2466 H   0  0  0  0  0
   13.3272   -0.8567    2.1375 H   0  0  0  0  0
   10.5274    2.5380   -0.5022 H   0  0  0  0  0
   10.1422    1.0541   -1.3739 H   0  0  0  0  0
   12.6787    2.0275   -0.5788 H   0  0  0  0  0
   -0.5455    0.3585    1.2310 H   0  0  0  0  0
   -1.0434   -0.7649    0.3252 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
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  5 47  1  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 12 24  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 15 23  1  0  0  0
 15 16  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 21 61  1  0  0  0
 22 23  2  0  0  0
 22 62  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 35  1  0  0  0
 27 28  1  0  0  0
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 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 31 32  2  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 32 69  1  0  0  0
 33 34  2  0  0  0
 33 70  1  0  0  0
 34 71  1  0  0  0
 35 36  1  0  0  0
 35 72  1  0  0  0
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 36 74  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111203

>  <PubChem CID>
70685151

>  <Formula>
C29H39N3O5

>  <Molecular Weight>
509.647000

>  <IUPAC Name>
(2-methylcyclohexyl) N-[(2R)-1-[(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)NC(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-;/m1./s1

>  <InChI Key>
ABZVZPIJQNLYSC-ZGHOJRMLSA-N

