
 CHEMBL292256

 76 80  0  0  0  0  0  0  0  0999 V2000
    4.4910    6.0714    9.6472 C   0  0  0  0  0
    4.3587    5.8504    8.2246 N   0  0  0  0  0
    3.4730    4.9849    7.6585 C   0  0  0  0  0
    3.5387    5.1079    6.2771 C   0  0  0  0  0
    4.4920    6.1461    6.0130 C   0  0  0  0  0
    4.9283    6.8368    4.8604 C   0  0  0  0  0
    5.9468    7.7943    4.9512 C   0  0  0  0  0
    6.5092    8.1126    6.1804 C   0  0  0  0  0
    6.0500    7.5073    7.3505 C   0  0  0  0  0
    5.0362    6.5399    7.2447 C   0  0  0  0  0
    2.6432    4.3289    5.4248 C   0  0  0  0  0
    1.4567    4.2290    5.7332 O   0  0  0  0  0
    3.1202    3.6456    4.3143 N   0  0  0  0  0
    2.1617    2.9156    3.5014 C   0  0  0  0  0
    2.7996    2.8413    2.1209 C   0  0  0  0  0
    4.2768    2.7290    2.4623 C   0  0  0  0  0
    4.4395    3.6721    3.6679 C   0  0  0  0  0
    5.6850    3.2369    4.4738 C   0  0  0  0  0
    5.6354    2.7883    5.6108 O   0  0  0  0  0
    6.8691    3.4370    3.7757 N   0  0  0  0  0
    8.2079    3.1495    4.3132 C   0  0  0  0  0
    8.4490    3.7122    5.7301 C   0  0  0  0  0
    9.9334    3.8957    5.9937 C   0  0  0  0  0
   10.5798    5.0847    5.6185 C   0  0  0  0  0
   11.9625    5.2136    5.7677 C   0  0  0  0  0
   12.6931    4.1489    6.3065 C   0  0  0  0  0
   12.0643    2.9676    6.7081 C   0  0  0  0  0
   10.6838    2.8460    6.5470 C   0  0  0  0  0
   14.1426    4.2632    6.4235 N   0  0  0  0  0
   14.6882    3.6975    7.3810 O   0  0  0  0  0
   14.7326    4.9174    5.5510 O   0  0  0  0  0
    8.5069    1.6306    4.2199 C   0  0  0  0  0
    8.3388    0.8958    5.1978 O   0  0  0  0  0
    8.8720    1.0904    2.9809 N   0  0  0  0  0
    9.0422   -0.3563    2.9322 C   0  0  0  0  0
    9.4311    1.8439    1.8547 C   0  0  0  0  0
   10.9444    1.8986    1.8533 C   0  0  0  0  0
   11.6925    0.8758    1.2475 C   0  0  0  0  0
   13.0890    0.9098    1.2514 C   0  0  0  0  0
   13.7586    1.9707    1.8564 C   0  0  0  0  0
   13.0320    2.9960    2.4554 C   0  0  0  0  0
   11.6347    2.9597    2.4559 C   0  0  0  0  0
    2.3793    1.7292    1.3563 O   0  0  0  0  0
    5.5321    5.9087    9.9342 H   0  0  0  0  0
    3.8430    5.3779   10.1896 H   0  0  0  0  0
    4.1854    7.0996    9.8631 H   0  0  0  0  0
    2.8404    4.3474    8.2634 H   0  0  0  0  0
    4.4646    6.6567    3.8979 H   0  0  0  0  0
    6.2848    8.3073    4.0546 H   0  0  0  0  0
    7.2918    8.8649    6.2405 H   0  0  0  0  0
    6.4606    7.7908    8.3144 H   0  0  0  0  0
    1.1843    3.4100    3.4645 H   0  0  0  0  0
    2.0180    1.9208    3.9403 H   0  0  0  0  0
    2.6116    3.7619    1.5556 H   0  0  0  0  0
    4.5340    1.6930    2.7205 H   0  0  0  0  0
    4.9107    3.0105    1.6154 H   0  0  0  0  0
    4.5995    4.6820    3.2905 H   0  0  0  0  0
    6.8115    3.6015    2.7820 H   0  0  0  0  0
    8.8832    3.6877    3.6463 H   0  0  0  0  0
    8.0185    3.0727    6.5093 H   0  0  0  0  0
    7.9568    4.6886    5.8359 H   0  0  0  0  0
   10.0104    5.9092    5.1933 H   0  0  0  0  0
   12.4548    6.1336    5.4601 H   0  0  0  0  0
   12.6311    2.1374    7.1241 H   0  0  0  0  0
   10.1938    1.9168    6.8397 H   0  0  0  0  0
    8.3447   -0.8597    3.6082 H   0  0  0  0  0
   10.0631   -0.6084    3.2337 H   0  0  0  0  0
    8.8511   -0.7163    1.9170 H   0  0  0  0  0
    9.0264    2.8584    1.8210 H   0  0  0  0  0
    9.0810    1.3710    0.9278 H   0  0  0  0  0
   11.1921    0.0371    0.7682 H   0  0  0  0  0
   13.6552    0.1081    0.7835 H   0  0  0  0  0
   14.8436    1.9999    1.8613 H   0  0  0  0  0
   13.5572    3.8266    2.9219 H   0  0  0  0  0
   11.0963    3.7764    2.9260 H   0  0  0  0  0
    1.4094    1.7728    1.2786 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 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 47  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 48  1  0  0  0
  7  8  2  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 52  1  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 32  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 22 61  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 25 26  2  0  0  0
 25 63  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 64  1  0  0  0
 28 65  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 37  1  0  0  0
 36 69  1  0  0  0
 36 70  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 71  1  0  0  0
 39 40  2  0  0  0
 39 72  1  0  0  0
 40 41  1  0  0  0
 40 73  1  0  0  0
 41 42  2  0  0  0
 41 74  1  0  0  0
 42 75  1  0  0  0
 43 76  1  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL292256

>  <PubChem CID>
44306045

>  <Formula>
C32H33N5O6

>  <Molecular Weight>
583.645000

>  <IUPAC Name>
(4R)-N-[(2R)-1-[benzyl(methyl)amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]-4-hydroxy-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)N3CC(CC3C(=O)NC(CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N(C)CC5=CC=CC=C5)O

>  <Isomeric SMILES>
CN1C=C(C2=CC=CC=C21)C(=O)N3C[C@@H](CC3C(=O)N[C@H](CC4=CC=C(C=C4)[N+](=O)[O-])C(=O)N(C)CC5=CC=CC=C5)O

>  <InChI Std. ID>
InChI=1S/C32H33N5O6/c1-34-20-26(25-10-6-7-11-28(25)34)31(40)36-19-24(38)17-29(36)30(39)33-27(16-21-12-14-23(15-13-21)37(42)43)32(41)35(2)18-22-8-4-3-5-9-22/h3-15,20,24,27,29,38H,16-19H2,1-2H3,(H,33,39)/t24-,27-,29?/m1/s1

>  <InChI Key>
BIGMZQWNZNFNNB-MPXLCVCVSA-N

