
 CHEMBL1933109

 56 59  0  0  0  0  0  0  0  0999 V2000
   10.1588    4.5897    7.9630 C   0  0  0  0  0
   11.2461    3.9511    7.3693 C   0  0  0  0  0
   11.4325    2.5788    7.5433 C   0  0  0  0  0
   10.5356    1.8333    8.3194 C   0  0  0  0  0
    9.4493    2.4872    8.9184 C   0  0  0  0  0
    9.2603    3.8582    8.7369 C   0  0  0  0  0
   10.7198    0.3445    8.4822 C   0  0  0  0  0
   10.2224   -0.4722    7.2806 C   0  0  0  0  0
    8.7147   -0.3408    6.9999 C   0  0  0  0  0
    8.3780   -1.0581    5.7013 C   0  0  0  0  0
    8.6220   -2.2535    5.5551 O   0  0  0  0  0
    7.7792   -0.2316    4.7702 N   0  0  0  0  0
    7.3767   -0.5057    3.4476 C   0  0  0  0  0
    7.8136   -1.6806    2.8118 C   0  0  0  0  0
    7.4292   -1.9926    1.5070 C   0  0  0  0  0
    6.5924   -1.1359    0.8125 C   0  0  0  0  0
    6.1490    0.0375    1.4226 C   0  0  0  0  0
    6.5348    0.3866    2.7353 C   0  0  0  0  0
    5.9575    1.6109    3.1858 N   0  0  0  0  0
    6.1523    2.3377    4.3364 C   0  0  0  0  0
    6.9910    2.0878    5.1955 O   0  0  0  0  0
    5.2569    3.4624    4.5167 C   0  0  0  0  0
    4.3777    4.1241    3.6794 C   0  0  0  0  0
    3.7216    5.1418    4.4313 C   0  0  0  0  0
    2.7371    6.1020    4.1312 C   0  0  0  0  0
    2.2862    6.9580    5.1433 C   0  0  0  0  0
    2.8026    6.8684    6.4350 C   0  0  0  0  0
    3.7883    5.9299    6.7520 C   0  0  0  0  0
    4.2270    5.0853    5.7273 C   0  0  0  0  0
    5.1723    4.0908    5.7437 N   0  0  0  0  0
    7.8204   -0.8376    8.1041 C   0  0  0  0  0
    6.6633   -0.4864    8.2855 O   0  0  0  0  0
    8.3709   -1.7537    8.9225 O   0  0  0  0  0
   10.0128    5.6572    7.8227 H   0  0  0  0  0
   11.9487    4.5218    6.7679 H   0  0  0  0  0
   12.2833    2.0941    7.0690 H   0  0  0  0  0
    8.7362    1.9318    9.5233 H   0  0  0  0  0
    8.4123    4.3545    9.1999 H   0  0  0  0  0
   10.2349    0.0108    9.4069 H   0  0  0  0  0
   11.7886    0.1415    8.6279 H   0  0  0  0  0
   10.4825   -1.5257    7.4476 H   0  0  0  0  0
   10.7767   -0.1667    6.3832 H   0  0  0  0  0
    8.4925    0.7257    6.8935 H   0  0  0  0  0
    7.5334    0.6969    5.1032 H   0  0  0  0  0
    8.4794   -2.3791    3.3103 H   0  0  0  0  0
    7.7881   -2.9082    1.0433 H   0  0  0  0  0
    6.2845   -1.3767   -0.2019 H   0  0  0  0  0
    5.4922    0.6846    0.8446 H   0  0  0  0  0
    5.2730    2.0040    2.5549 H   0  0  0  0  0
    4.1996    3.9154    2.6326 H   0  0  0  0  0
    2.3243    6.1776    3.1296 H   0  0  0  0  0
    1.5214    7.6984    4.9189 H   0  0  0  0  0
    2.4344    7.5381    7.2083 H   0  0  0  0  0
    4.1906    5.8615    7.7579 H   0  0  0  0  0
    5.7200    3.8175    6.5500 H   0  0  0  0  0
    7.6404   -2.0126    9.5232 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 31  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 30  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1933109

>  <PubChem CID>
53465907

>  <Formula>
C26H23N3O4

>  <Molecular Weight>
441.487000

>  <IUPAC Name>
2-[[2-(1H-indole-2-carbonylamino)phenyl]carbamoyl]-4-phenylbutanoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC(C(=O)NC2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC(C(=O)NC2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4N3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23N3O4/c30-24(19(26(32)33)15-14-17-8-2-1-3-9-17)28-21-12-6-7-13-22(21)29-25(31)23-16-18-10-4-5-11-20(18)27-23/h1-13,16,19,27H,14-15H2,(H,28,30)(H,29,31)(H,32,33)

>  <InChI Key>
ANRSZDYEQUXIQO-UHFFFAOYSA-N

