
 UNII-GY9KW03PRM

 81 85  0  0  0  0  0  0  0  0999 V2000
   -1.5268    6.9080    4.9590 C   0  0  0  0  0
   -1.1395    6.0596    3.7530 C   0  0  0  0  0
   -0.2415    4.8630    4.0533 C   0  0  0  0  0
    0.7256    4.9862    5.2257 C   0  0  0  0  0
    1.5336    6.2964    5.2375 C   0  0  0  0  0
    0.7852    7.4007    6.0048 C   0  0  0  0  0
   -0.4632    7.9453    5.3143 C   0  0  0  0  0
    2.9125    6.0827    5.8914 C   0  0  0  0  0
    3.7226    5.1395    5.1426 N   0  0  0  0  0
    5.0208    4.8759    5.4949 C   0  0  0  0  0
    5.5342    5.4198    6.4722 O   0  0  0  0  0
    5.8197    3.8593    4.7139 C   0  0  0  0  0
    7.0365    3.5086    5.3588 C   0  0  0  0  0
    7.8358    2.5144    4.7937 C   0  0  0  0  0
    7.5061    1.8620    3.6194 C   0  0  0  0  0
    6.3256    2.2128    2.9579 C   0  0  0  0  0
    5.4697    3.2010    3.5096 C   0  0  0  0  0
    4.2638    3.5173    2.6884 C   0  0  0  0  0
    3.8346    4.6605    2.6225 O   0  0  0  0  0
    3.6822    2.4617    2.0171 N   0  0  0  0  0
    2.4063    2.5810    1.2881 C   0  0  0  0  0
    2.4351    3.5839    0.1150 C   0  0  0  0  0
    1.1310    3.6819   -0.6459 C   0  0  0  0  0
    0.9095    2.9511   -1.8210 C   0  0  0  0  0
   -0.3178    3.0278   -2.4865 C   0  0  0  0  0
   -1.3332    3.8480   -1.9977 C   0  0  0  0  0
   -1.1184    4.5995   -0.8458 C   0  0  0  0  0
    0.1037    4.5124   -0.1850 C   0  0  0  0  0
    0.2957    5.2626    0.9069 F   0  0  0  0  0
    2.0532    1.1269    0.8934 C   0  0  0  0  0
    1.3618    0.4433    1.6482 O   0  0  0  0  0
    2.7046    0.6376   -0.2343 N   0  0  0  0  0
    2.6304   -0.6856   -0.7238 C   0  0  0  0  0
    2.8976   -0.9029   -2.0819 C   0  0  0  0  0
    2.7783   -2.1903   -2.6322 C   0  0  0  0  0
    2.4413   -3.2710   -1.8130 C   0  0  0  0  0
    2.2444   -3.0682   -0.4445 C   0  0  0  0  0
    2.3212   -1.7760    0.0927 C   0  0  0  0  0
    1.9709   -4.2454    0.4099 C   0  0  0  0  0
    1.6371   -5.3480    0.0169 O   0  0  0  0  0
    2.2016   -3.9984    1.7079 O   0  0  0  0  0
    2.9849   -2.4534   -4.0758 C   0  0  0  0  0
    2.6954   -3.4776   -4.6663 O   0  0  0  0  0
    3.5786   -1.4245   -4.7070 O   0  0  0  0  0
    8.4577    0.9340    3.2872 N   0  0  0  0  0
    9.3577    1.0081    4.2415 C   0  0  0  0  0
    9.0281    1.9529    5.1733 N   0  0  0  0  0
   -2.4419    7.4553    4.6998 H   0  0  0  0  0
   -1.7756    6.2831    5.8237 H   0  0  0  0  0
   -0.6632    6.6934    2.9945 H   0  0  0  0  0
   -2.0543    5.6778    3.2808 H   0  0  0  0  0
   -0.8718    3.9816    4.2251 H   0  0  0  0  0
    0.3371    4.6352    3.1519 H   0  0  0  0  0
    0.1789    4.8685    6.1690 H   0  0  0  0  0
    1.3923    4.1166    5.1702 H   0  0  0  0  0
    1.7082    6.6300    4.2054 H   0  0  0  0  0
    0.5135    7.0379    7.0046 H   0  0  0  0  0
    1.4622    8.2498    6.1666 H   0  0  0  0  0
   -0.9181    8.6859    5.9841 H   0  0  0  0  0
   -0.1673    8.4955    4.4124 H   0  0  0  0  0
    2.8134    5.7067    6.9173 H   0  0  0  0  0
    3.4658    7.0278    5.9377 H   0  0  0  0  0
    3.4612    5.0074    4.1695 H   0  0  0  0  0
    7.3382    3.9873    6.2884 H   0  0  0  0  0
    6.1126    1.7207    2.0157 H   0  0  0  0  0
    3.9024    1.5305    2.3585 H   0  0  0  0  0
    1.6524    2.9079    2.0159 H   0  0  0  0  0
    3.2505    3.3520   -0.5807 H   0  0  0  0  0
    2.6765    4.5868    0.4852 H   0  0  0  0  0
    1.6822    2.3174   -2.2435 H   0  0  0  0  0
   -0.4810    2.4469   -3.3915 H   0  0  0  0  0
   -2.2856    3.9070   -2.5183 H   0  0  0  0  0
   -1.8924    5.2550   -0.4584 H   0  0  0  0  0
    3.1489    1.3102   -0.8439 H   0  0  0  0  0
    3.1528   -0.0691   -2.7312 H   0  0  0  0  0
    2.3523   -4.2719   -2.2340 H   0  0  0  0  0
    2.1625   -1.6451    1.1587 H   0  0  0  0  0
    2.0240   -4.8515    2.1562 H   0  0  0  0  0
    3.6889   -1.7533   -5.6266 H   0  0  0  0  0
   10.2589    0.4131    4.3119 H   0  0  0  0  0
    9.5661    2.1924    5.9944 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2  3  1  0  0  0
  2 50  1  0  0  0
  2 51  1  0  0  0
  3  4  1  0  0  0
  3 52  1  0  0  0
  3 53  1  0  0  0
  4  5  1  0  0  0
  4 54  1  0  0  0
  4 55  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  5 56  1  0  0  0
  6  7  1  0  0  0
  6 57  1  0  0  0
  6 58  1  0  0  0
  7 59  1  0  0  0
  7 60  1  0  0  0
  8  9  1  0  0  0
  8 61  1  0  0  0
  8 62  1  0  0  0
  9 10  1  0  0  0
  9 63  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 64  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 65  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 66  1  0  0  0
 21 30  1  0  0  0
 21 22  1  0  0  0
 21 67  1  0  0  0
 22 23  1  0  0  0
 22 68  1  0  0  0
 22 69  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 70  1  0  0  0
 25 26  2  0  0  0
 25 71  1  0  0  0
 26 27  1  0  0  0
 26 72  1  0  0  0
 27 28  2  0  0  0
 27 73  1  0  0  0
 28 29  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 74  1  0  0  0
 33 38  1  0  0  0
 33 34  2  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 35 36  2  0  0  0
 35 42  1  0  0  0
 36 37  1  0  0  0
 36 76  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 38 77  1  0  0  0
 39 41  1  0  0  0
 39 40  2  0  0  0
 41 78  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 79  1  0  0  0
 45 46  2  0  0  0
 46 47  1  0  0  0
 46 80  1  0  0  0
 47 81  1  0  0  0
M  END

>  <Chemical Name>
UNII-GY9KW03PRM

>  <PubChem CID>
9986662

>  <Formula>
C34H34FN5O7

>  <Molecular Weight>
643.672000

>  <IUPAC Name>
5-[[(2S)-2-[[6-(cycloheptylmethylcarbamoyl)-1H-benzimidazole-5-carbonyl]amino]-3-(2-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)NC(CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O)N=CN3

>  <Isomeric SMILES>
C1CCCC(CC1)CNC(=O)C2=CC3=C(C=C2C(=O)N[C@@H](CC4=CC=CC=C4F)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O)N=CN3

>  <InChI Std. ID>
InChI=1S/C34H34FN5O7/c35-26-10-6-5-9-20(26)14-29(32(43)39-23-12-21(33(44)45)11-22(13-23)34(46)47)40-31(42)25-16-28-27(37-18-38-28)15-24(25)30(41)36-17-19-7-3-1-2-4-8-19/h5-6,9-13,15-16,18-19,29H,1-4,7-8,14,17H2,(H,36,41)(H,37,38)(H,39,43)(H,40,42)(H,44,45)(H,46,47)/t29-/m0/s1

>  <InChI Key>
CUVGKDWFTDAHSS-LJAQVGFWSA-N

