
 CHEMBL576021

 56 59  0  0  0  0  0  0  0  0999 V2000
    8.3611   -0.4471   -3.3503 C   0  0  0  0  0
    6.8888   -0.1599   -3.3880 C   0  0  0  0  0
    5.9940   -1.1388   -3.8564 C   0  0  0  0  0
    4.6212   -0.9062   -3.9243 C   0  0  0  0  0
    4.0865    0.3243   -3.5317 C   0  0  0  0  0
    4.9521    1.3366   -3.0777 C   0  0  0  0  0
    6.3204    1.0757   -3.0256 C   0  0  0  0  0
    6.9175    2.2308   -2.5810 N   0  0  0  0  0
    5.9917    3.2227   -2.3362 C   0  0  0  0  0
    4.7548    2.6764   -2.6286 C   0  0  0  0  0
    6.4237    4.5314   -1.8868 C   0  0  0  0  0
    7.6247    4.7867   -1.8386 O   0  0  0  0  0
    5.4114    5.3933   -1.5137 N   0  0  0  0  0
    5.5297    6.7333   -1.0538 C   0  0  0  0  0
    6.7530    7.4207   -1.1262 C   0  0  0  0  0
    6.8876    8.7253   -0.6498 C   0  0  0  0  0
    5.7990    9.3710   -0.0876 C   0  0  0  0  0
    4.5672    8.7190   -0.0182 C   0  0  0  0  0
    4.4025    7.4075   -0.5139 C   0  0  0  0  0
    3.0546    6.7292   -0.4409 C   0  0  0  0  0
    2.9305    5.5433   -0.7378 O   0  0  0  0  0
    1.9761    7.4877   -0.0436 N   0  0  0  0  0
    0.6155    6.9500    0.1338 C   0  0  0  0  0
    0.4828    6.2385    1.4882 C   0  0  0  0  0
   -0.8924    5.6792    1.7698 C   0  0  0  0  0
   -1.2847    4.4469    1.2319 C   0  0  0  0  0
   -2.5631    3.9426    1.4806 C   0  0  0  0  0
   -3.4623    4.6667    2.2619 C   0  0  0  0  0
   -3.0831    5.8940    2.8006 C   0  0  0  0  0
   -1.8037    6.3971    2.5593 C   0  0  0  0  0
   -0.3032    8.1685    0.0722 C   0  0  0  0  0
    0.0029    9.3009    0.4286 O   0  0  0  0  0
   -1.5276    7.9137   -0.4197 O   0  0  0  0  0
    8.5462   -1.4927   -3.0823 H   0  0  0  0  0
    8.8668    0.1739   -2.6042 H   0  0  0  0  0
    8.8052   -0.2493   -4.3306 H   0  0  0  0  0
    6.3768   -2.1076   -4.1737 H   0  0  0  0  0
    3.9595   -1.6881   -4.2882 H   0  0  0  0  0
    3.0164    0.4983   -3.5885 H   0  0  0  0  0
    7.9122    2.3626   -2.4540 H   0  0  0  0  0
    3.7994    3.1802   -2.5581 H   0  0  0  0  0
    4.4715    5.0011   -1.4514 H   0  0  0  0  0
    7.6388    6.9694   -1.5623 H   0  0  0  0  0
    7.8503    9.2268   -0.7154 H   0  0  0  0  0
    5.9059   10.3819    0.2985 H   0  0  0  0  0
    3.7607    9.2710    0.4503 H   0  0  0  0  0
    2.0616    8.4791    0.1379 H   0  0  0  0  0
    0.3993    6.2829   -0.7080 H   0  0  0  0  0
    0.7600    6.9260    2.2995 H   0  0  0  0  0
    1.2102    5.4184    1.5508 H   0  0  0  0  0
   -0.5961    3.8684    0.6191 H   0  0  0  0  0
   -2.8583    2.9830    1.0639 H   0  0  0  0  0
   -4.4575    4.2732    2.4519 H   0  0  0  0  0
   -3.7838    6.4591    3.4098 H   0  0  0  0  0
   -1.5259    7.3568    2.9897 H   0  0  0  0  0
   -2.0143    8.7607   -0.3501 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 31  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  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>
CHEMBL576021

>  <PubChem CID>
45482488

>  <Formula>
C26H23N3O4

>  <Molecular Weight>
441.487000

>  <IUPAC Name>
2-[[2-[(7-methyl-1H-indole-2-carbonyl)amino]benzoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC2=C1NC(=C2)C(=O)NC3=CC=CC=C3C(=O)NC(CC4=CC=CC=C4)C(=O)O

>  <Isomeric SMILES>
CC1=CC=CC2=C1NC(=C2)C(=O)NC3=CC=CC=C3C(=O)NC(CC4=CC=CC=C4)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23N3O4/c1-16-8-7-11-18-15-21(27-23(16)18)25(31)28-20-13-6-5-12-19(20)24(30)29-22(26(32)33)14-17-9-3-2-4-10-17/h2-13,15,22,27H,14H2,1H3,(H,28,31)(H,29,30)(H,32,33)

>  <InChI Key>
BDMGBGKHOMXWFN-UHFFFAOYSA-N

