
 CHEMBL89734

 80 84  0  0  0  0  0  0  0  0999 V2000
    2.2556   -1.3683    0.8285 C   0  0  0  0  0
    3.6944   -0.7951    0.7125 C   0  0  0  0  0
    4.6197   -1.7716    1.4875 C   0  0  0  0  0
    6.0965   -1.5058    1.4703 C   0  0  0  0  0
    6.9854   -1.9230    0.4973 C   0  0  0  0  0
    8.2459   -1.5404    0.8639 N   0  0  0  0  0
    8.2109   -0.8834    2.0700 C   0  0  0  0  0
    9.2525   -0.3211    2.8182 C   0  0  0  0  0
    8.9222    0.2982    4.0262 C   0  0  0  0  0
    7.6032    0.3448    4.4687 C   0  0  0  0  0
    6.5754   -0.2309    3.7121 C   0  0  0  0  0
    6.8778   -0.8534    2.4828 C   0  0  0  0  0
    3.9729   -0.7874   -0.8214 C   0  0  0  0  0
    4.4270   -1.7522   -1.4302 O   0  0  0  0  0
    3.5133    0.3447   -1.4803 N   0  0  0  0  0
    3.5679    0.4353   -2.9342 C   0  0  0  0  0
    3.1090    1.7792   -3.6105 C   0  0  0  0  0
    3.1358    1.5282   -5.1593 C   0  0  0  0  0
    2.0685    0.5747   -5.7016 C   0  0  0  0  0
    0.6770    1.0397   -5.3155 C   0  0  0  0  0
    0.5640    1.1951   -3.8087 C   0  0  0  0  0
    1.6287    2.1384   -3.2462 C   0  0  0  0  0
    4.0360    2.9621   -3.1492 C   0  0  0  0  0
    3.8896    3.4454   -1.8245 C   0  0  0  0  0
    4.6353    4.5132   -1.3196 C   0  0  0  0  0
    5.5525    5.1544   -2.1302 C   0  0  0  0  0
    5.7315    4.7139   -3.4382 C   0  0  0  0  0
    4.9943    3.6306   -3.9556 C   0  0  0  0  0
    5.2168    3.1735   -5.2265 O   0  0  0  0  0
    5.8310    4.0582   -6.1589 C   0  0  0  0  0
    3.6224    0.5700    1.3050 N   0  0  0  0  0
    4.5897    1.5204    1.4529 C   0  0  0  0  0
    4.4263    2.3372    2.3549 O   0  0  0  0  0
    5.6038    1.5023    0.5448 N   0  0  0  0  0
    6.7745    2.2849    0.5538 C   0  0  0  0  0
    7.5802    2.2359   -0.5933 C   0  0  0  0  0
    8.7582    2.9811   -0.6689 C   0  0  0  0  0
    9.1281    3.7759    0.4192 C   0  0  0  0  0
    8.3473    3.8262    1.5763 C   0  0  0  0  0
    7.1721    3.0730    1.6388 C   0  0  0  0  0
   10.3500    4.5678    0.3438 N   0  0  0  0  0
   10.3572    5.6642    0.9210 O   0  0  0  0  0
   11.2978    4.0947   -0.2989 O   0  0  0  0  0
    1.5232   -0.7197    0.3341 H   0  0  0  0  0
    1.9506   -1.4597    1.8778 H   0  0  0  0  0
    2.1802   -2.3604    0.3682 H   0  0  0  0  0
    4.4725   -2.7899    1.0988 H   0  0  0  0  0
    4.2946   -1.8113    2.5367 H   0  0  0  0  0
    6.8250   -2.4740   -0.4214 H   0  0  0  0  0
    9.0877   -1.7248    0.3365 H   0  0  0  0  0
   10.2815   -0.3584    2.4761 H   0  0  0  0  0
    9.7071    0.7507    4.6277 H   0  0  0  0  0
    7.3644    0.8379    5.4076 H   0  0  0  0  0
    5.5505   -0.1732    4.0653 H   0  0  0  0  0
    2.8837    0.9409   -0.9564 H   0  0  0  0  0
    2.9637   -0.4032   -3.2952 H   0  0  0  0  0
    4.6039    0.2170   -3.2236 H   0  0  0  0  0
    4.1095    1.1219   -5.4597 H   0  0  0  0  0
    2.9918    2.4810   -5.6851 H   0  0  0  0  0
    2.1476    0.5302   -6.7944 H   0  0  0  0  0
    2.2385   -0.4457   -5.3416 H   0  0  0  0  0
    0.4608    1.9979   -5.8044 H   0  0  0  0  0
   -0.0698    0.3234   -5.6765 H   0  0  0  0  0
   -0.4302    1.5888   -3.5633 H   0  0  0  0  0
    0.6406    0.2146   -3.3260 H   0  0  0  0  0
    1.4114    3.1497   -3.6201 H   0  0  0  0  0
    1.4794    2.1829   -2.1621 H   0  0  0  0  0
    3.1780    3.0033   -1.1357 H   0  0  0  0  0
    4.4974    4.8313   -0.2887 H   0  0  0  0  0
    6.1341    5.9872   -1.7461 H   0  0  0  0  0
    6.4734    5.2337   -4.0355 H   0  0  0  0  0
    6.9064    4.1278   -5.9698 H   0  0  0  0  0
    5.3619    5.0491   -6.1534 H   0  0  0  0  0
    5.6961    3.6362   -7.1592 H   0  0  0  0  0
    2.9883    0.6604    2.0904 H   0  0  0  0  0
    5.4583    0.9533   -0.2874 H   0  0  0  0  0
    7.2873    1.6284   -1.4473 H   0  0  0  0  0
    9.3623    2.9416   -1.5721 H   0  0  0  0  0
    8.6403    4.4312    2.4314 H   0  0  0  0  0
    6.5926    3.1030    2.5572 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 31  1  0  0  0
  2 13  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 51  1  0  0  0
  9 10  2  0  0  0
  9 52  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 11 12  2  0  0  0
 11 54  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 55  1  0  0  0
 16 17  1  0  0  0
 16 56  1  0  0  0
 16 57  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 58  1  0  0  0
 18 59  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 19 61  1  0  0  0
 20 21  1  0  0  0
 20 62  1  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 64  1  0  0  0
 21 65  1  0  0  0
 22 66  1  0  0  0
 22 67  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 68  1  0  0  0
 25 26  2  0  0  0
 25 69  1  0  0  0
 26 27  1  0  0  0
 26 70  1  0  0  0
 27 28  2  0  0  0
 27 71  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 72  1  0  0  0
 30 73  1  0  0  0
 30 74  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 76  1  0  0  0
 35 36  2  0  0  0
 35 40  1  0  0  0
 36 37  1  0  0  0
 36 77  1  0  0  0
 37 38  2  0  0  0
 37 78  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 79  1  0  0  0
 40 80  1  0  0  0
 41 43  1  0  0  0
 41 42  2  0  0  0
M  CHG  2  41   1  43  -1
M  END

>  <Chemical Name>
CHEMBL89734

>  <PubChem CID>
44321036

>  <Formula>
C33H37N5O5

>  <Molecular Weight>
583.689000

>  <IUPAC Name>
(2S)-3-(1H-indol-3-yl)-N-[[1-(2-methoxyphenyl)cyclohexyl]methyl]-2-methyl-2-[(4-nitrophenyl)carbamoylamino]propanamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=C4OC)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
C[C@](CC1=CNC2=CC=CC=C21)(C(=O)NCC3(CCCCC3)C4=CC=CC=C4OC)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C33H37N5O5/c1-32(20-23-21-34-28-12-6-4-10-26(23)28,37-31(40)36-24-14-16-25(17-15-24)38(41)42)30(39)35-22-33(18-8-3-9-19-33)27-11-5-7-13-29(27)43-2/h4-7,10-17,21,34H,3,8-9,18-20,22H2,1-2H3,(H,35,39)(H2,36,37,40)/t32-/m0/s1

>  <InChI Key>
IGGDYDYGUOVJQB-YTTGMZPUSA-N

