
 CHEMBL3290734

 71 76  0  0  0  0  0  0  0  0999 V2000
    2.3653    7.4963   -0.9574 C   0  0  0  0  0
    3.6140    6.7990   -1.3783 C   0  0  0  0  0
    4.5753    7.2726   -2.2796 C   0  0  0  0  0
    5.5046    6.2792   -2.4679 O   0  0  0  0  0
    5.2360    5.2631   -1.6197 C   0  0  0  0  0
    4.0809    5.5261   -0.9014 C   0  0  0  0  0
    3.6861    4.5659    0.0561 C   0  0  0  0  0
    4.4732    3.4205    0.2649 C   0  0  0  0  0
    5.6201    3.2005   -0.5025 C   0  0  0  0  0
    6.0232    4.1229   -1.4731 C   0  0  0  0  0
    4.0618    2.2395    1.4566 Cl  0  0  0  0  0
    2.5027    4.8118    0.8759 C   0  0  0  0  0
    2.5486    5.3836    1.9496 O   0  0  0  0  0
    1.3996    4.3270    0.1796 O   0  0  0  0  0
    0.0450    4.4060    0.5965 C   0  0  0  0  0
   -0.9419    3.7548   -0.1541 C   0  0  0  0  0
   -2.2605    3.9225    0.2714 C   0  0  0  0  0
   -2.6439    4.6509    1.3491 N   0  0  0  0  0
   -1.6662    5.2671    2.0354 C   0  0  0  0  0
   -0.3263    5.1835    1.6986 C   0  0  0  0  0
   -0.7922    2.9216   -1.3785 C   0  0  0  0  0
   -1.6532    3.0190   -2.2527 O   0  0  0  0  0
    0.2071    1.9555   -1.4123 N   0  0  0  0  0
    1.5379    2.3476   -1.8403 C   0  0  0  0  0
    2.0370    1.5576   -3.0383 C   0  0  0  0  0
    2.0897    0.1274   -2.7172 N   0  0  0  0  0
    0.8405   -0.3319   -2.1730 C   0  0  0  0  0
    0.5236   -1.7046   -2.1757 C   0  0  0  0  0
   -0.7346   -2.1665   -1.7806 C   0  0  0  0  0
   -1.6983   -1.2669   -1.3466 C   0  0  0  0  0
   -1.3884    0.0895   -1.2556 C   0  0  0  0  0
   -0.1218    0.5709   -1.6336 C   0  0  0  0  0
    2.8366   -0.7307   -3.6697 C   0  0  0  0  0
    4.0430   -0.2878   -4.4571 C   0  0  0  0  0
    4.2146   -1.2094   -3.2915 C   0  0  0  0  0
    4.7188    8.5277   -2.9305 C   0  0  0  0  0
    4.6233    9.6665   -2.2311 C   0  0  0  0  0
    4.9395   10.9376   -2.9078 C   0  0  0  0  0
    4.5778   11.1725   -4.0514 O   0  0  0  0  0
    5.6767   11.8500   -2.2081 N   0  0  0  0  0
    6.4128   11.6486   -0.9680 C   0  0  0  0  0
    7.7386   10.9442   -1.2176 C   0  0  0  0  0
    7.9166    9.9288   -1.8701 O   0  0  0  0  0
    8.7812   11.5622   -0.6260 O   0  0  0  0  0
    2.1399    8.3566   -1.5946 H   0  0  0  0  0
    2.4523    7.8469    0.0751 H   0  0  0  0  0
    1.5077    6.8203   -1.0291 H   0  0  0  0  0
    6.2233    2.3082   -0.3420 H   0  0  0  0  0
    6.9207    3.9803   -2.0655 H   0  0  0  0  0
   -3.0864    3.4528   -0.2603 H   0  0  0  0  0
   -1.9937    5.8583    2.8867 H   0  0  0  0  0
    0.3799    5.7391    2.3016 H   0  0  0  0  0
    1.5511    3.4129   -2.0931 H   0  0  0  0  0
    2.1988    2.1702   -0.9873 H   0  0  0  0  0
    3.0403    1.9308   -3.2693 H   0  0  0  0  0
    1.4052    1.7282   -3.9192 H   0  0  0  0  0
    1.2525   -2.4408   -2.5018 H   0  0  0  0  0
   -0.9612   -3.2286   -1.8249 H   0  0  0  0  0
   -2.6853   -1.6190   -1.0595 H   0  0  0  0  0
   -2.1538    0.7596   -0.8751 H   0  0  0  0  0
    2.1913   -1.4050   -4.2312 H   0  0  0  0  0
    4.4214    0.7202   -4.3669 H   0  0  0  0  0
    4.1594   -0.7022   -5.4541 H   0  0  0  0  0
    4.4673   -2.2432   -3.4886 H   0  0  0  0  0
    4.6686   -0.8011   -2.3955 H   0  0  0  0  0
    5.0473    8.5325   -3.9669 H   0  0  0  0  0
    4.3736    9.6946   -1.1809 H   0  0  0  0  0
    5.9296   12.6496   -2.7772 H   0  0  0  0  0
    5.8312   11.0689   -0.2472 H   0  0  0  0  0
    6.5972   12.6425   -0.5473 H   0  0  0  0  0
    9.5561   11.0239   -0.8968 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 48  1  0  0  0
 10 49  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 33  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 31 32  2  0  0  0
 31 60  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 36 37  2  0  0  0
 36 66  1  0  0  0
 37 38  1  0  0  0
 37 67  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 40 41  1  0  0  0
 40 68  1  0  0  0
 41 42  1  0  0  0
 41 69  1  0  0  0
 41 70  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3290734

>  <PubChem CID>
90644457

>  <Formula>
C32H27ClN4O7

>  <Molecular Weight>
615.039000

>  <IUPAC Name>
2-[[(E)-3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxycarbonyl-3-methyl-1-benzofuran-2-yl]prop-2-enoyl]amino]acetic acid

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(OC2=C1C(=C(C=C2)Cl)C(=O)OC3=C(C=NC=C3)C(=O)N4CCN(C5=CC=CC=C54)C6CC6)C=CC(=O)NCC(=O)O

>  <Isomeric SMILES>
CC1=C(OC2=C1C(=C(C=C2)Cl)C(=O)OC3=C(C=NC=C3)C(=O)N4CCN(C5=CC=CC=C54)C6CC6)/C=C/C(=O)NCC(=O)O

>  <InChI Std. ID>
InChI=1S/C32H27ClN4O7/c1-18-24(10-11-27(38)35-17-28(39)40)43-26-9-8-21(33)30(29(18)26)32(42)44-25-12-13-34-16-20(25)31(41)37-15-14-36(19-6-7-19)22-4-2-3-5-23(22)37/h2-5,8-13,16,19H,6-7,14-15,17H2,1H3,(H,35,38)(H,39,40)/b11-10+

>  <InChI Key>
BYPOYJAQQHIBLX-ZHACJKMWSA-N

