
 CHEMBL341681

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.3116    1.2351   -1.8820 C   0  0  0  0  0
    2.2583    1.5492   -0.3830 C   0  0  0  0  0
    2.6870    0.3777    0.4943 C   0  0  0  0  0
    3.6814   -0.5382    0.1170 C   0  0  0  0  0
    3.9957   -1.6328    0.9308 C   0  0  0  0  0
    3.3399   -1.8178    2.1454 C   0  0  0  0  0
    2.3726   -0.9054    2.5518 C   0  0  0  0  0
    2.0494    0.1788    1.7329 C   0  0  0  0  0
    3.0160    2.7632   -0.1011 N   0  0  0  0  0
    2.7171    3.5825    0.9650 C   0  0  0  0  0
    1.8178    3.3059    1.7619 O   0  0  0  0  0
    3.4105    4.9819    0.9975 C   0  0  0  0  0
    2.4381    5.9605    0.3050 C   0  0  0  0  0
    3.5592    5.3461    2.5104 C   0  0  0  0  0
    4.1445    6.7072    2.7938 C   0  0  0  0  0
    3.4357    7.8914    2.8759 C   0  0  0  0  0
    4.3083    8.9029    3.1680 N   0  0  0  0  0
    5.5840    8.4072    3.2917 C   0  0  0  0  0
    6.7795    9.0713    3.5917 C   0  0  0  0  0
    7.9430    8.3033    3.6798 C   0  0  0  0  0
    7.9078    6.9259    3.4808 C   0  0  0  0  0
    6.7028    6.2769    3.1843 C   0  0  0  0  0
    5.5135    7.0293    3.0792 C   0  0  0  0  0
    4.7475    5.0104    0.3593 N   0  0  0  0  0
    4.9868    5.1079   -0.9723 C   0  0  0  0  0
    4.2107    4.7858   -1.8588 O   0  0  0  0  0
    6.2027    5.6641   -1.1348 O   0  0  0  0  0
    6.5134    6.2037   -2.4262 C   0  0  0  0  0
    6.8301    7.6847   -2.3166 C   0  0  0  0  0
    7.1503    8.4026   -3.4815 C   0  0  0  0  0
    7.4403    9.7645   -3.4106 C   0  0  0  0  0
    7.4182   10.4283   -2.1913 C   0  0  0  0  0
    7.1096    9.7388   -1.0259 C   0  0  0  0  0
    6.8183    8.3725   -1.0878 C   0  0  0  0  0
    7.6947   11.7380   -2.1278 F   0  0  0  0  0
    7.7408   10.4298   -4.5346 F   0  0  0  0  0
    1.8846    2.0624   -2.4601 H   0  0  0  0  0
    1.7419    0.3293   -2.1167 H   0  0  0  0  0
    3.3384    1.0975   -2.2383 H   0  0  0  0  0
    1.2052    1.7642   -0.1562 H   0  0  0  0  0
    4.2178   -0.4260   -0.8208 H   0  0  0  0  0
    4.7522   -2.3455    0.6125 H   0  0  0  0  0
    3.5833   -2.6692    2.7752 H   0  0  0  0  0
    1.8629   -1.0347    3.5029 H   0  0  0  0  0
    1.2839    0.8761    2.0705 H   0  0  0  0  0
    3.5680    3.1639   -0.8527 H   0  0  0  0  0
    2.1236    5.5923   -0.6780 H   0  0  0  0  0
    2.8892    6.9469    0.1545 H   0  0  0  0  0
    1.5212    6.0872    0.8928 H   0  0  0  0  0
    4.1846    4.5876    3.0012 H   0  0  0  0  0
    2.5841    5.2939    3.0138 H   0  0  0  0  0
    2.3796    8.0972    2.7571 H   0  0  0  0  0
    4.0549    9.8730    3.2964 H   0  0  0  0  0
    6.8069   10.1426    3.7642 H   0  0  0  0  0
    8.8868    8.7881    3.9202 H   0  0  0  0  0
    8.8234    6.3455    3.5675 H   0  0  0  0  0
    6.6924    5.1988    3.0519 H   0  0  0  0  0
    5.4882    5.4435    0.8935 H   0  0  0  0  0
    5.7000    6.0641   -3.1471 H   0  0  0  0  0
    7.4016    5.6778   -2.7928 H   0  0  0  0  0
    7.1752    7.9146   -4.4522 H   0  0  0  0  0
    7.0972   10.2626   -0.0750 H   0  0  0  0  0
    6.5829    7.8559   -0.1584 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
 12 14  1  0  0  0
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 28 29  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 61  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 62  1  0  0  0
 34 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL341681

>  <PubChem CID>
44358861

>  <Formula>
C28H27F2N3O3

>  <Molecular Weight>
491.539000

>  <IUPAC Name>
(3,4-difluorophenyl)methyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)C(C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC(=C(C=C4)F)F

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC(=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C28H27F2N3O3/c1-18(20-8-4-3-5-9-20)32-26(34)28(2,15-21-16-31-25-11-7-6-10-22(21)25)33-27(35)36-17-19-12-13-23(29)24(30)14-19/h3-14,16,18,31H,15,17H2,1-2H3,(H,32,34)(H,33,35)/t18-,28+/m0/s1

>  <InChI Key>
AEZMPDNQDQJWHG-XDBZFTIUSA-N

