
 CHEMBL431523

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.3608    0.7286   -5.6492 C   0  0  0  0  0
    3.5045    1.1907   -6.2942 C   0  0  0  0  0
    4.5713    1.6957   -5.5485 C   0  0  0  0  0
    4.5124    1.7401   -4.1465 C   0  0  0  0  0
    3.3437    1.2954   -3.5129 C   0  0  0  0  0
    2.2798    0.7827   -4.2599 C   0  0  0  0  0
    5.6850    2.3137   -3.3764 C   0  0  0  0  0
    6.0358    1.6157   -2.0572 C   0  0  0  0  0
    6.3045    0.2023   -2.2412 N   0  0  0  0  0
    7.0186   -0.5170   -1.3293 C   0  0  0  0  0
    7.6105   -0.0462   -0.3677 O   0  0  0  0  0
    6.9976   -1.8505   -1.6338 N   0  0  0  0  0
    7.8189   -2.7849   -0.8716 C   0  0  0  0  0
    7.2543   -4.2148   -0.8888 C   0  0  0  0  0
    7.0683   -4.8362   -2.2424 C   0  0  0  0  0
    5.9882   -4.6730   -3.0899 C   0  0  0  0  0
    6.2348   -5.3743   -4.2400 N   0  0  0  0  0
    7.4480   -6.0153   -4.1579 C   0  0  0  0  0
    8.1127   -6.8171   -5.0939 C   0  0  0  0  0
    9.3598   -7.3379   -4.7330 C   0  0  0  0  0
    9.9126   -7.0748   -3.4831 C   0  0  0  0  0
    9.2341   -6.2720   -2.5610 C   0  0  0  0  0
    7.9821   -5.7206   -2.9040 C   0  0  0  0  0
    9.2476   -2.6807   -1.4443 C   0  0  0  0  0
    9.5544   -3.0438   -2.5764 O   0  0  0  0  0
   10.1312   -1.9894   -0.6303 N   0  0  0  0  0
   11.4544   -1.6850   -1.1384 C   0  0  0  0  0
   12.4142   -1.2234   -0.0483 C   0  0  0  0  0
   12.0696    0.1707    0.4859 C   0  0  0  0  0
   13.0432    0.6496    1.5636 C   0  0  0  0  0
   14.3959    0.8048    1.0424 N   0  0  0  0  0
    1.5298    0.3361   -6.2293 H   0  0  0  0  0
    3.5664    1.1625   -7.3792 H   0  0  0  0  0
    5.4540    2.0563   -6.0736 H   0  0  0  0  0
    3.2409    1.3408   -2.4315 H   0  0  0  0  0
    1.3823    0.4323   -3.7559 H   0  0  0  0  0
    5.4773    3.3723   -3.1802 H   0  0  0  0  0
    6.5769    2.2776   -4.0163 H   0  0  0  0  0
    5.2239    1.7034   -1.3271 H   0  0  0  0  0
    6.9184    2.0915   -1.6149 H   0  0  0  0  0
    5.6041   -0.3283   -2.7379 H   0  0  0  0  0
    6.9701   -2.0451   -2.6266 H   0  0  0  0  0
    7.8355   -2.4559    0.1751 H   0  0  0  0  0
    6.2769   -4.2072   -0.3867 H   0  0  0  0  0
    7.9006   -4.8610   -0.2820 H   0  0  0  0  0
    5.0747   -4.1042   -2.9790 H   0  0  0  0  0
    5.6233   -5.4134   -5.0430 H   0  0  0  0  0
    7.6897   -7.0185   -6.0720 H   0  0  0  0  0
    9.9102   -7.9500   -5.4430 H   0  0  0  0  0
   10.8871   -7.4796   -3.2232 H   0  0  0  0  0
    9.6882   -6.0506   -1.6001 H   0  0  0  0  0
    9.6857   -1.2895   -0.0412 H   0  0  0  0  0
   11.3516   -0.9275   -1.9242 H   0  0  0  0  0
   11.8548   -2.5917   -1.6082 H   0  0  0  0  0
   13.4250   -1.2129   -0.4727 H   0  0  0  0  0
   12.4172   -1.9467    0.7762 H   0  0  0  0  0
   11.0622    0.1625    0.9174 H   0  0  0  0  0
   12.0514    0.8897   -0.3429 H   0  0  0  0  0
   13.0567   -0.0602    2.3974 H   0  0  0  0  0
   12.6993    1.6124    1.9568 H   0  0  0  0  0
   14.3948    1.4795    0.2783 H   0  0  0  0  0
   14.9950    1.1958    1.7682 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 24  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
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 14 45  1  0  0  0
 15 23  1  0  0  0
 15 16  2  0  0  0
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 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 50  1  0  0  0
 22 23  2  0  0  0
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 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL431523

>  <PubChem CID>
44305753

>  <Formula>
C24H31N5O2

>  <Molecular Weight>
421.545000

>  <IUPAC Name>
(2S)-N-(4-aminobutyl)-3-(1H-indol-3-yl)-2-(2-phenylethylcarbamoylamino)propanamide

>  <XlogP>
1.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCNC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCCCN

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCNC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)NCCCCN

>  <InChI Std. ID>
InChI=1S/C24H31N5O2/c25-13-6-7-14-26-23(30)22(16-19-17-28-21-11-5-4-10-20(19)21)29-24(31)27-15-12-18-8-2-1-3-9-18/h1-5,8-11,17,22,28H,6-7,12-16,25H2,(H,26,30)(H2,27,29,31)/t22-/m0/s1

>  <InChI Key>
ALCIJSWNWVGYMD-QFIPXVFZSA-N

