
 CHEMBL134737

 63 66  0  0  0  0  0  0  0  0999 V2000
    5.1752   -0.9815    1.2619 C   0  0  0  0  0
    4.3432    0.0015    2.0926 C   0  0  0  0  0
    4.6144   -0.0035    3.5880 C   0  0  0  0  0
    5.5788   -0.8164    4.2023 C   0  0  0  0  0
    5.7662   -0.7810    5.5871 C   0  0  0  0  0
    4.9981    0.0691    6.3782 C   0  0  0  0  0
    4.0354    0.8822    5.7883 C   0  0  0  0  0
    3.8417    0.8416    4.4067 C   0  0  0  0  0
    4.5487    1.3478    1.5691 N   0  0  0  0  0
    3.6261    1.9898    0.7614 C   0  0  0  0  0
    2.5018    1.5330    0.5688 O   0  0  0  0  0
    4.0791    3.3930    0.2384 C   0  0  0  0  0
    3.3407    3.6431   -1.0847 C   0  0  0  0  0
    3.6878    4.4054    1.3545 C   0  0  0  0  0
    3.9244    5.8624    1.0709 C   0  0  0  0  0
    5.0674    6.5736    1.3884 C   0  0  0  0  0
    4.9500    7.8335    0.8693 N   0  0  0  0  0
    3.7050    8.0079    0.3173 C   0  0  0  0  0
    3.1435    9.1365   -0.2944 C   0  0  0  0  0
    1.8302    9.0370   -0.7579 C   0  0  0  0  0
    1.1127    7.8525   -0.6198 C   0  0  0  0  0
    1.6980    6.7256   -0.0254 C   0  0  0  0  0
    3.0236    6.7967    0.4522 C   0  0  0  0  0
    5.5377    3.2551    0.0276 N   0  0  0  0  0
    6.3488    4.1453   -0.5985 C   0  0  0  0  0
    6.0497    5.2463   -1.0278 O   0  0  0  0  0
    7.5730    3.5771   -0.7211 O   0  0  0  0  0
    8.5123    4.3289   -1.5004 C   0  0  0  0  0
    8.1818    4.2344   -2.9694 C   0  0  0  0  0
    7.7517    5.3927   -3.6438 C   0  0  0  0  0
    7.3424    5.3349   -4.9757 C   0  0  0  0  0
    7.3582    4.1203   -5.6551 C   0  0  0  0  0
    7.7937    2.9655   -5.0040 C   0  0  0  0  0
    8.2051    3.0212   -3.6703 C   0  0  0  0  0
    8.7150    1.5472   -2.9253 Cl  0  0  0  0  0
    4.9001   -0.9248    0.2025 H   0  0  0  0  0
    5.0180   -2.0149    1.5905 H   0  0  0  0  0
    6.2471   -0.7600    1.3280 H   0  0  0  0  0
    3.2919   -0.2828    1.9556 H   0  0  0  0  0
    6.1971   -1.4981    3.6237 H   0  0  0  0  0
    6.5121   -1.4231    6.0495 H   0  0  0  0  0
    5.1451    0.0939    7.4547 H   0  0  0  0  0
    3.4291    1.5441    6.4012 H   0  0  0  0  0
    3.0744    1.4741    3.9640 H   0  0  0  0  0
    5.3645    1.8579    1.8874 H   0  0  0  0  0
    3.5346    2.8309   -1.7967 H   0  0  0  0  0
    3.6495    4.5741   -1.5678 H   0  0  0  0  0
    2.2563    3.6878   -0.9342 H   0  0  0  0  0
    4.2275    4.1494    2.2771 H   0  0  0  0  0
    2.6243    4.2765    1.5996 H   0  0  0  0  0
    5.9861    6.2639    1.8661 H   0  0  0  0  0
    5.6734    8.5388    0.8837 H   0  0  0  0  0
    3.7046   10.0597   -0.4053 H   0  0  0  0  0
    1.3630    9.8970   -1.2317 H   0  0  0  0  0
    0.0892    7.7962   -0.9810 H   0  0  0  0  0
    1.1274    5.8073    0.0667 H   0  0  0  0  0
    5.9278    2.3240    0.0170 H   0  0  0  0  0
    9.5107    3.9142   -1.3180 H   0  0  0  0  0
    8.5525    5.3676   -1.1457 H   0  0  0  0  0
    7.6882    6.3429   -3.1161 H   0  0  0  0  0
    6.9878    6.2350   -5.4726 H   0  0  0  0  0
    7.0213    4.0702   -6.6863 H   0  0  0  0  0
    7.7929    2.0194   -5.5397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  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
 12 13  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 20 21  2  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL134737

>  <PubChem CID>
44359259

>  <Formula>
C28H28ClN3O3

>  <Molecular Weight>
490.000000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C1=CC=CC=C1)NC(=O)C(C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C28H28ClN3O3/c1-19(20-10-4-3-5-11-20)31-26(33)28(2,16-22-17-30-25-15-9-7-13-23(22)25)32-27(34)35-18-21-12-6-8-14-24(21)29/h3-15,17,19,30H,16,18H2,1-2H3,(H,31,33)(H,32,34)/t19-,28+/m0/s1

>  <InChI Key>
ABUAYXONELMOKH-HMILPKGGSA-N

