
 CHEMBL237930

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.9405   -0.0940   -6.6437 C   0  0  0  0  0
    2.9578   -0.9837   -6.3061 C   0  0  0  0  0
    3.3868   -1.0865   -4.9804 C   0  0  0  0  0
    2.8153   -0.2876   -3.9804 C   0  0  0  0  0
    1.7797    0.5891   -4.3305 C   0  0  0  0  0
    1.3477    0.6891   -5.6557 C   0  0  0  0  0
    3.2194   -0.3827   -2.5700 C   0  0  0  0  0
    4.4639   -0.6778   -2.1586 C   0  0  0  0  0
    4.8585   -0.7988   -0.7205 C   0  0  0  0  0
    5.5548   -2.0617   -0.4975 N   0  0  0  0  0
    4.7370   -3.2466   -0.2160 C   0  0  0  0  0
    4.4156   -4.0707   -1.4434 C   0  0  0  0  0
    5.3367   -5.0081   -1.9310 C   0  0  0  0  0
    5.0532   -5.7671   -3.0685 C   0  0  0  0  0
    3.8360   -5.6133   -3.7414 C   0  0  0  0  0
    2.9164   -4.6709   -3.2631 C   0  0  0  0  0
    3.2004   -3.9142   -2.1219 C   0  0  0  0  0
    3.5415   -6.4218   -4.9766 C   0  0  0  0  0
    4.0564   -5.7662   -6.1717 N   0  0  0  0  0
    6.9326   -2.2236   -0.5444 C   0  0  0  0  0
    7.4811   -3.2884   -0.2535 O   0  0  0  0  0
    7.8062   -1.0411   -0.9208 C   0  0  0  0  0
    8.3260   -0.3561    0.3377 C   0  0  0  0  0
    9.3095    0.7630   -0.0027 C   0  0  0  0  0
    9.9030    1.3720    1.2269 C   0  0  0  0  0
    9.4273    2.4744    1.9093 C   0  0  0  0  0
   10.2424    2.6975    2.9862 N   0  0  0  0  0
   11.2486    1.7613    3.0257 C   0  0  0  0  0
   12.2960    1.5994    3.9409 C   0  0  0  0  0
   13.1837    0.5403    3.7295 C   0  0  0  0  0
   13.0275   -0.3210    2.6465 C   0  0  0  0  0
   11.9735   -0.1455    1.7424 C   0  0  0  0  0
   11.0643    0.9161    1.9316 C   0  0  0  0  0
    1.6077   -0.0135   -7.6752 H   0  0  0  0  0
    3.4190   -1.6011   -7.0725 H   0  0  0  0  0
    4.1662   -1.8067   -4.7393 H   0  0  0  0  0
    1.3043    1.2112   -3.5756 H   0  0  0  0  0
    0.5494    1.3794   -5.9154 H   0  0  0  0  0
    2.4344   -0.1949   -1.8410 H   0  0  0  0  0
    5.2539   -0.8430   -2.8867 H   0  0  0  0  0
    3.9939   -0.7491   -0.0488 H   0  0  0  0  0
    5.5044    0.0414   -0.4530 H   0  0  0  0  0
    3.8126   -2.9354    0.2859 H   0  0  0  0  0
    5.2588   -3.8844    0.5090 H   0  0  0  0  0
    6.2906   -5.1532   -1.4267 H   0  0  0  0  0
    5.7936   -6.4765   -3.4319 H   0  0  0  0  0
    1.9720   -4.5155   -3.7794 H   0  0  0  0  0
    2.4659   -3.1926   -1.7738 H   0  0  0  0  0
    2.4604   -6.5754   -5.0729 H   0  0  0  0  0
    3.9891   -7.4182   -4.8836 H   0  0  0  0  0
    3.6424   -4.8383   -6.2390 H   0  0  0  0  0
    3.7507   -6.2832   -6.9927 H   0  0  0  0  0
    7.2907   -0.3388   -1.5792 H   0  0  0  0  0
    8.6431   -1.4363   -1.5107 H   0  0  0  0  0
    8.8151   -1.0988    0.9818 H   0  0  0  0  0
    7.4887    0.0444    0.9229 H   0  0  0  0  0
    8.7986    1.5385   -0.5872 H   0  0  0  0  0
   10.1140    0.3746   -0.6397 H   0  0  0  0  0
    8.5759    3.1147    1.7219 H   0  0  0  0  0
   10.1257    3.4389    3.6622 H   0  0  0  0  0
   12.4192    2.2668    4.7871 H   0  0  0  0  0
   14.0073    0.3862    4.4228 H   0  0  0  0  0
   13.7275   -1.1399    2.5006 H   0  0  0  0  0
   11.8586   -0.8266    0.9044 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  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 33  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL237930

>  <PubChem CID>
44434851

>  <Formula>
C29H31N3O

>  <Molecular Weight>
437.587000

>  <IUPAC Name>
N-[[4-(aminomethyl)phenyl]methyl]-4-(1H-indol-3-yl)-N-[(E)-3-phenylprop-2-enyl]butanamide

>  <XlogP>
4.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C=CCN(CC2=CC=C(C=C2)CN)C(=O)CCCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1=CC=C(C=C1)/C=C/CN(CC2=CC=C(C=C2)CN)C(=O)CCCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C29H31N3O/c30-20-24-15-17-25(18-16-24)22-32(19-7-10-23-8-2-1-3-9-23)29(33)14-6-11-26-21-31-28-13-5-4-12-27(26)28/h1-5,7-10,12-13,15-18,21,31H,6,11,14,19-20,22,30H2/b10-7+

>  <InChI Key>
ANPURGCLFHDOSR-JXMROGBWSA-N

