
 CHEMBL297202

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.0200    7.1491   -1.2172 C   0  0  0  0  0
    7.3109    5.7488   -1.7317 C   0  0  0  0  0
    8.5219    5.1315   -1.0313 C   0  0  0  0  0
    8.8073    3.7272   -1.5646 C   0  0  0  0  0
    9.9891    3.1100   -0.8851 C   0  0  0  0  0
   11.2372    3.2792   -1.2672 N   0  0  0  0  0
   12.0068    2.5453   -0.4086 C   0  0  0  0  0
   11.2222    1.9060    0.5311 C   0  0  0  0  0
    9.9257    2.2604    0.2043 N   0  0  0  0  0
    8.7064    1.8799    0.9114 C   0  0  0  0  0
    7.9659    0.6928    0.3356 C   0  0  0  0  0
    6.9073    0.1540    1.0848 C   0  0  0  0  0
    6.1416   -0.9063    0.5908 C   0  0  0  0  0
    6.3850   -1.4197   -0.6832 C   0  0  0  0  0
    7.4687   -0.9382   -1.4062 C   0  0  0  0  0
    8.2478    0.1137   -0.9089 C   0  0  0  0  0
    5.5606   -2.4533   -1.1356 N   0  0  0  0  0
    5.1103   -2.8008   -2.3770 C   0  0  0  0  0
    4.5683   -3.9129   -2.4651 O   0  0  0  0  0
    5.1065   -1.8580   -3.5911 C   0  0  0  0  0
    4.7185   -0.4037   -3.2460 C   0  0  0  0  0
    3.9040    0.2778   -4.3267 C   0  0  0  0  0
    2.5234    0.0478   -4.4189 C   0  0  0  0  0
    1.7683    0.6606   -5.4203 C   0  0  0  0  0
    2.3838    1.5064   -6.3402 C   0  0  0  0  0
    3.7537    1.7423   -6.2579 C   0  0  0  0  0
    4.5105    1.1336   -5.2553 C   0  0  0  0  0
    6.2430   -2.0786   -4.4877 N   0  0  0  0  0
    6.4361   -3.2470   -5.1931 C   0  0  0  0  0
    7.5435   -3.0964   -5.9961 C   0  0  0  0  0
    8.0393   -1.7926   -5.7826 C   0  0  0  0  0
    7.2160   -1.1854   -4.8597 C   0  0  0  0  0
   11.6259    1.0176    1.6580 C   0  0  0  0  0
   11.6184   -0.4245    1.2251 C   0  0  0  0  0
   10.6630   -1.1816    1.2742 O   0  0  0  0  0
   12.7997   -0.8399    0.7295 O   0  0  0  0  0
   13.7022    2.4904   -0.5416 Cl  0  0  0  0  0
    6.1465    7.5658   -1.7280 H   0  0  0  0  0
    7.8687    7.8167   -1.3962 H   0  0  0  0  0
    6.8118    7.1371   -0.1428 H   0  0  0  0  0
    7.4883    5.7927   -2.8126 H   0  0  0  0  0
    6.4288    5.1174   -1.5733 H   0  0  0  0  0
    8.3413    5.0932    0.0502 H   0  0  0  0  0
    9.4009    5.7716   -1.1811 H   0  0  0  0  0
    9.0187    3.7824   -2.6400 H   0  0  0  0  0
    7.9188    3.0959   -1.4614 H   0  0  0  0  0
    8.0458    2.7542    0.9146 H   0  0  0  0  0
    8.9745    1.6820    1.9537 H   0  0  0  0  0
    6.6660    0.5591    2.0660 H   0  0  0  0  0
    5.3264   -1.2921    1.1984 H   0  0  0  0  0
    7.7758   -1.4100   -2.3316 H   0  0  0  0  0
    9.0878    0.4489   -1.5146 H   0  0  0  0  0
    5.1944   -3.0763   -0.4227 H   0  0  0  0  0
    4.2607   -2.2426   -4.1861 H   0  0  0  0  0
    5.5917    0.2163   -3.0207 H   0  0  0  0  0
    4.1099   -0.3841   -2.3317 H   0  0  0  0  0
    2.0243   -0.6121   -3.7127 H   0  0  0  0  0
    0.6989    0.4751   -5.4849 H   0  0  0  0  0
    1.7971    1.9793   -7.1227 H   0  0  0  0  0
    4.2364    2.3985   -6.9773 H   0  0  0  0  0
    5.5781    1.3344   -5.2133 H   0  0  0  0  0
    5.7649   -4.0887   -5.0705 H   0  0  0  0  0
    7.9418   -3.8446   -6.6695 H   0  0  0  0  0
    8.8986   -1.3384   -6.2585 H   0  0  0  0  0
    7.2687   -0.1870   -4.4497 H   0  0  0  0  0
   10.9710    1.1203    2.5289 H   0  0  0  0  0
   12.6282    1.2724    2.0228 H   0  0  0  0  0
   12.6395   -1.7639    0.4445 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 28  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL297202

>  <PubChem CID>
44293962

>  <Formula>
C29H31ClN4O3

>  <Molecular Weight>
519.042000

>  <IUPAC Name>
2-[2-butyl-5-chloro-3-[[4-[[(2S)-3-phenyl-2-pyrrol-1-ylpropanoyl]amino]phenyl]methyl]imidazol-4-yl]acetic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)C(CC3=CC=CC=C3)N4C=CC=C4)CC(=O)O)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(N1CC2=CC=C(C=C2)NC(=O)[C@H](CC3=CC=CC=C3)N4C=CC=C4)CC(=O)O)Cl

>  <InChI Std. ID>
InChI=1S/C29H31ClN4O3/c1-2-3-11-26-32-28(30)24(19-27(35)36)34(26)20-22-12-14-23(15-13-22)31-29(37)25(33-16-7-8-17-33)18-21-9-5-4-6-10-21/h4-10,12-17,25H,2-3,11,18-20H2,1H3,(H,31,37)(H,35,36)/t25-/m0/s1

>  <InChI Key>
GPDPEDZYDMMVIC-VWLOTQADSA-N

