
 CHEMBL47146

 79 80  0  0  0  0  0  0  0  0999 V2000
    2.6041   -0.5933    2.8394 C   0  0  0  0  0
    3.0564    0.3053    1.6852 C   0  0  0  0  0
    2.5481    1.7335    1.9225 C   0  0  0  0  0
    4.5980    0.2908    1.5066 C   0  0  0  0  0
    5.1460   -1.0710    1.1080 C   0  0  0  0  0
    6.0566   -1.7353    1.9442 C   0  0  0  0  0
    6.5769   -2.9811    1.5847 C   0  0  0  0  0
    6.1978   -3.5776    0.3842 C   0  0  0  0  0
    5.2977   -2.9296   -0.4585 C   0  0  0  0  0
    4.7760   -1.6845   -0.1003 C   0  0  0  0  0
    4.9305    1.2087    0.4427 O   0  0  0  0  0
    5.9563    2.0593    0.6664 C   0  0  0  0  0
    6.6336    2.1256    1.6766 O   0  0  0  0  0
    6.1222    2.8193   -0.4518 N   0  0  0  0  0
    7.0062    3.9952   -0.5251 C   0  0  0  0  0
    6.9601    4.5082   -1.9812 C   0  0  0  0  0
    6.6633    5.1219    0.4867 C   0  0  0  0  0
    5.3055    5.7735    0.3560 C   0  0  0  0  0
    5.1018    6.8385   -0.5356 C   0  0  0  0  0
    3.8573    7.4680   -0.6209 C   0  0  0  0  0
    2.8053    7.0524    0.1937 C   0  0  0  0  0
    2.9970    6.0016    1.0883 C   0  0  0  0  0
    4.2366    5.3713    1.1602 C   0  0  0  0  0
    4.3973    4.3732    2.0392 F   0  0  0  0  0
    8.4897    3.5701   -0.2982 C   0  0  0  0  0
    9.3330    4.3258    0.1823 O   0  0  0  0  0
    8.8338    2.3789   -0.9119 N   0  0  0  0  0
   10.1921    1.8975   -0.9287 C   0  0  0  0  0
   10.4722    0.9232    0.2111 C   0  0  0  0  0
   11.9511    0.5527    0.2031 C   0  0  0  0  0
   12.3170   -0.4898    1.2578 C   0  0  0  0  0
   13.8119   -0.7919    1.1541 C   0  0  0  0  0
   14.2636   -1.9050    2.0983 C   0  0  0  0  0
   15.7540   -2.2128    1.9450 C   0  0  0  0  0
   16.0701   -2.7005    0.6136 N   0  0  0  0  0
   17.2120   -3.4041    0.3798 C   0  0  0  0  0
   18.0167   -3.7761    1.2194 O   0  0  0  0  0
   17.3737   -3.6716   -0.9412 N   0  0  0  0  0
    2.8327   -1.6447    2.6399 H   0  0  0  0  0
    1.5213   -0.5180    2.9882 H   0  0  0  0  0
    3.0923   -0.3089    3.7777 H   0  0  0  0  0
    2.5751   -0.0482    0.7641 H   0  0  0  0  0
    3.0100    2.1745    2.8121 H   0  0  0  0  0
    1.4622    1.7427    2.0636 H   0  0  0  0  0
    2.7679    2.3798    1.0667 H   0  0  0  0  0
    5.0508    0.6093    2.4544 H   0  0  0  0  0
    6.3724   -1.2836    2.8828 H   0  0  0  0  0
    7.2814   -3.4846    2.2421 H   0  0  0  0  0
    6.6057   -4.5455    0.1047 H   0  0  0  0  0
    5.0033   -3.3926   -1.3968 H   0  0  0  0  0
    4.0812   -1.1899   -0.7752 H   0  0  0  0  0
    5.3491    2.7477   -1.0988 H   0  0  0  0  0
    7.2862    3.7347   -2.6881 H   0  0  0  0  0
    7.6192    5.3722   -2.1213 H   0  0  0  0  0
    5.9455    4.7881   -2.2824 H   0  0  0  0  0
    7.4106    5.9250    0.4075 H   0  0  0  0  0
    6.7796    4.7506    1.5136 H   0  0  0  0  0
    5.9166    7.1975   -1.1615 H   0  0  0  0  0
    3.7141    8.2941   -1.3139 H   0  0  0  0  0
    1.8427    7.5543    0.1396 H   0  0  0  0  0
    2.1934    5.6763    1.7413 H   0  0  0  0  0
    8.0803    1.7541   -1.1734 H   0  0  0  0  0
   10.8791    2.7502   -0.8773 H   0  0  0  0  0
   10.3455    1.4070   -1.8958 H   0  0  0  0  0
    9.8522    0.0265    0.0898 H   0  0  0  0  0
   10.2018    1.3714    1.1745 H   0  0  0  0  0
   12.5502    1.4575    0.3665 H   0  0  0  0  0
   12.2198    0.1694   -0.7897 H   0  0  0  0  0
   11.7364   -1.4051    1.0922 H   0  0  0  0  0
   12.0737   -0.1205    2.2606 H   0  0  0  0  0
   14.3853    0.1192    1.3647 H   0  0  0  0  0
   14.0298   -1.0738    0.1181 H   0  0  0  0  0
   13.6805   -2.8133    1.9037 H   0  0  0  0  0
   14.0655   -1.6066    3.1346 H   0  0  0  0  0
   16.0557   -2.9652    2.6820 H   0  0  0  0  0
   16.3583   -1.3152    2.1222 H   0  0  0  0  0
   15.8278   -2.0969   -0.1582 H   0  0  0  0  0
   16.5311   -3.8775   -1.4570 H   0  0  0  0  0
   18.1480   -4.2973   -1.1239 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 49  1  0  0  0
  9 10  2  0  0  0
  9 50  1  0  0  0
 10 51  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 15 25  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 53  1  0  0  0
 16 54  1  0  0  0
 16 55  1  0  0  0
 17 18  1  0  0  0
 17 56  1  0  0  0
 17 57  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 58  1  0  0  0
 20 21  2  0  0  0
 20 59  1  0  0  0
 21 22  1  0  0  0
 21 60  1  0  0  0
 22 23  2  0  0  0
 22 61  1  0  0  0
 23 24  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 63  1  0  0  0
 28 64  1  0  0  0
 29 30  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 31 32  1  0  0  0
 31 69  1  0  0  0
 31 70  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 33 73  1  0  0  0
 33 74  1  0  0  0
 34 35  1  0  0  0
 34 75  1  0  0  0
 34 76  1  0  0  0
 35 36  1  0  0  0
 35 77  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
 38 78  1  0  0  0
 38 79  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL47146

>  <PubChem CID>
9914897

>  <Formula>
C29H41FN4O4

>  <Molecular Weight>
528.669000

>  <IUPAC Name>
[(1S)-2-methyl-1-phenylpropyl] N-[(2R)-1-[7-(carbamoylamino)heptylamino]-3-(2-fluorophenyl)-2-methyl-1-oxopropan-2-yl]carbamate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=CC=CC=C1)OC(=O)NC(C)(CC2=CC=CC=C2F)C(=O)NCCCCCCCNC(=O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=CC=C1)OC(=O)N[C@](C)(CC2=CC=CC=C2F)C(=O)NCCCCCCCNC(=O)N

>  <InChI Std. ID>
InChI=1S/C29H41FN4O4/c1-21(2)25(22-14-8-7-9-15-22)38-28(37)34-29(3,20-23-16-10-11-17-24(23)30)26(35)32-18-12-5-4-6-13-19-33-27(31)36/h7-11,14-17,21,25H,4-6,12-13,18-20H2,1-3H3,(H,32,35)(H,34,37)(H3,31,33,36)/t25-,29+/m0/s1

>  <InChI Key>
ZAYADERDILOEBG-ABYGYWHVSA-N

