
 CHEMBL519893

 72 75  0  0  0  0  0  0  0  0999 V2000
    9.1446    6.0420  -10.8754 C   0  0  0  0  0
    9.0816    5.1098   -9.7780 N   0  0  0  0  0
    8.6564    5.5160   -8.5278 C   0  0  0  0  0
    8.2624    6.6596   -8.3061 O   0  0  0  0  0
    8.7130    4.5164   -7.4157 C   0  0  0  0  0
    8.3945    4.9447   -6.1180 C   0  0  0  0  0
    8.4764    4.0632   -5.0291 C   0  0  0  0  0
    8.9037    2.7480   -5.2174 C   0  0  0  0  0
    9.1694    2.3087   -6.5167 C   0  0  0  0  0
    9.0720    3.1809   -7.6071 C   0  0  0  0  0
    9.0432    1.9150   -4.0844 N   0  0  0  0  0
    9.7815    0.7527   -4.0347 C   0  0  0  0  0
   10.4666    0.3023   -4.9446 O   0  0  0  0  0
    9.6458    0.1043   -2.8254 N   0  0  0  0  0
   10.4663   -1.0843   -2.5013 C   0  0  0  0  0
   10.4221   -2.1778   -3.5901 C   0  0  0  0  0
   10.8999   -3.5777   -3.2482 C   0  0  0  0  0
   11.3739   -4.3814   -4.3014 C   0  0  0  0  0
   11.8754   -5.6594   -4.0589 C   0  0  0  0  0
   11.8981   -6.1508   -2.7627 C   0  0  0  0  0
   11.4090   -5.3891   -1.7070 C   0  0  0  0  0
   10.8981   -4.1099   -1.9518 C   0  0  0  0  0
   12.4112   -7.3974   -2.5658 O   0  0  0  0  0
   11.8681   -0.5693   -2.0647 C   0  0  0  0  0
   12.0075    0.5613   -1.5891 O   0  0  0  0  0
   12.8925   -1.4866   -2.0537 N   0  0  0  0  0
   14.2170   -1.1737   -1.5444 C   0  0  0  0  0
   14.9133   -2.4323   -1.0313 C   0  0  0  0  0
   16.3585   -2.2529   -1.4556 C   0  0  0  0  0
   16.2269   -1.6267   -2.7730 N   0  0  0  0  0
   15.1733   -0.6043   -2.6076 C   0  0  0  0  0
   17.4740   -1.0292   -3.2620 C   0  0  0  0  0
   18.5729   -2.0366   -3.5383 C   0  0  0  0  0
   18.6281   -2.7177   -4.7629 C   0  0  0  0  0
   19.6657   -3.6159   -5.0317 C   0  0  0  0  0
   20.6541   -3.8575   -4.0720 C   0  0  0  0  0
   20.5925   -3.2019   -2.8384 C   0  0  0  0  0
   19.5605   -2.2969   -2.5749 C   0  0  0  0  0
   21.7288   -4.7666   -4.3515 C   0  0  0  0  0
   22.6029   -5.4949   -4.5743 N   0  0  0  0  0
    9.3708    5.4879  -11.7900 H   0  0  0  0  0
    9.9363    6.7698  -10.6776 H   0  0  0  0  0
    8.1879    6.5602  -10.9790 H   0  0  0  0  0
    9.5276    4.2168   -9.9074 H   0  0  0  0  0
    8.0940    5.9768   -5.9437 H   0  0  0  0  0
    8.2373    4.4392   -4.0366 H   0  0  0  0  0
    9.4478    1.2790   -6.7188 H   0  0  0  0  0
    9.2869    2.7702   -8.5872 H   0  0  0  0  0
    8.7321    2.2915   -3.2029 H   0  0  0  0  0
    9.5304    0.7292   -2.0404 H   0  0  0  0  0
   10.0029   -1.4712   -1.5863 H   0  0  0  0  0
   11.0342   -1.8489   -4.4374 H   0  0  0  0  0
    9.3906   -2.2768   -3.9535 H   0  0  0  0  0
   11.3668   -4.0076   -5.3244 H   0  0  0  0  0
   12.2503   -6.2650   -4.8794 H   0  0  0  0  0
   11.4194   -5.7703   -0.6906 H   0  0  0  0  0
   10.5219   -3.5420   -1.1055 H   0  0  0  0  0
   12.3571   -7.6118   -1.6206 H   0  0  0  0  0
   12.8405   -2.2832   -2.6763 H   0  0  0  0  0
   14.1178   -0.4499   -0.7259 H   0  0  0  0  0
   14.4960   -3.3379   -1.4906 H   0  0  0  0  0
   14.8138   -2.5379    0.0539 H   0  0  0  0  0
   16.8817   -1.6031   -0.7428 H   0  0  0  0  0
   16.8713   -3.2188   -1.4999 H   0  0  0  0  0
   15.5932    0.3369   -2.2286 H   0  0  0  0  0
   14.6763   -0.3979   -3.5613 H   0  0  0  0  0
   17.8507   -0.2684   -2.5650 H   0  0  0  0  0
   17.2727   -0.4965   -4.2014 H   0  0  0  0  0
   17.8625   -2.5424   -5.5176 H   0  0  0  0  0
   19.6978   -4.1208   -5.9961 H   0  0  0  0  0
   21.3489   -3.3852   -2.0780 H   0  0  0  0  0
   19.5310   -1.7919   -1.6127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 45  1  0  0  0
  7  8  2  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 24  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 56  1  0  0  0
 22 57  1  0  0  0
 23 58  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 31  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 69  1  0  0  0
 35 36  2  0  0  0
 35 70  1  0  0  0
 36 37  1  0  0  0
 36 39  1  0  0  0
 37 38  2  0  0  0
 37 71  1  0  0  0
 38 72  1  0  0  0
 39 40  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL519893

>  <PubChem CID>
44589499

>  <Formula>
C30H32N6O4

>  <Molecular Weight>
540.624000

>  <IUPAC Name>
4-[[(2S)-1-[[1-[(4-cyanophenyl)methyl]pyrrolidin-3-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoylamino]-N-methylbenzamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC(=O)C1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC3CCN(C3)CC4=CC=C(C=C4)C#N

>  <Isomeric SMILES>
CNC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3CCN(C3)CC4=CC=C(C=C4)C#N

>  <InChI Std. ID>
InChI=1S/C30H32N6O4/c1-32-28(38)23-8-10-24(11-9-23)34-30(40)35-27(16-20-6-12-26(37)13-7-20)29(39)33-25-14-15-36(19-25)18-22-4-2-21(17-31)3-5-22/h2-13,25,27,37H,14-16,18-19H2,1H3,(H,32,38)(H,33,39)(H2,34,35,40)/t25?,27-/m0/s1

>  <InChI Key>
AMSLUDLIDFRROJ-GPNIZQGCSA-N

