
 CHEMBL305559

 59 61  0  0  0  0  0  0  0  0999 V2000
    1.8067    2.7376    3.0921 C   0  0  0  0  0
    2.4057    2.8921    1.8434 C   0  0  0  0  0
    2.5768    1.7867    1.0083 C   0  0  0  0  0
    2.1385    0.5167    1.4091 C   0  0  0  0  0
    1.5497    0.3707    2.6739 C   0  0  0  0  0
    1.3824    1.4771    3.5091 C   0  0  0  0  0
    2.3360   -0.6772    0.5086 C   0  0  0  0  0
    3.6315   -1.2840    0.7219 N   0  0  0  0  0
    4.6904   -0.9941   -0.0951 C   0  0  0  0  0
    4.6191   -0.3327   -1.1216 O   0  0  0  0  0
    5.8433   -1.5640    0.3634 N   0  0  0  0  0
    7.1396   -1.3523   -0.2887 C   0  0  0  0  0
    8.2109   -0.8986    0.7127 C   0  0  0  0  0
    7.9052    0.4194    1.3667 C   0  0  0  0  0
    7.7055    1.6271    0.7250 C   0  0  0  0  0
    7.4535    2.5833    1.6702 N   0  0  0  0  0
    7.5072    2.0335    2.9289 C   0  0  0  0  0
    7.3368    2.6341    4.1820 C   0  0  0  0  0
    7.4481    1.8190    5.3120 C   0  0  0  0  0
    7.7148    0.4578    5.1902 C   0  0  0  0  0
    7.8818   -0.1259    3.9289 C   0  0  0  0  0
    7.7802    0.6742    2.7718 C   0  0  0  0  0
    7.5692   -2.6556   -0.9914 C   0  0  0  0  0
    8.6420   -3.2152   -0.7774 O   0  0  0  0  0
    6.6694   -3.1023   -1.9363 N   0  0  0  0  0
    6.9094   -4.2706   -2.7591 C   0  0  0  0  0
    6.3541   -5.5370   -2.1139 C   0  0  0  0  0
    6.6217   -6.8059   -2.9337 C   0  0  0  0  0
    6.0604   -6.7969   -4.3574 C   0  0  0  0  0
    4.6225   -6.5622   -4.3708 N   0  0  0  0  0
    1.6753    3.5984    3.7423 H   0  0  0  0  0
    2.7437    3.8728    1.5196 H   0  0  0  0  0
    3.0589    1.9159    0.0403 H   0  0  0  0  0
    1.2154   -0.6057    3.0163 H   0  0  0  0  0
    0.9220    1.3559    4.4862 H   0  0  0  0  0
    2.2059   -0.3909   -0.5413 H   0  0  0  0  0
    1.5808   -1.4396    0.7299 H   0  0  0  0  0
    3.8680   -1.4854    1.6813 H   0  0  0  0  0
    5.7628   -2.3341    1.0097 H   0  0  0  0  0
    7.0336   -0.5928   -1.0737 H   0  0  0  0  0
    9.1786   -0.8057    0.2020 H   0  0  0  0  0
    8.3449   -1.6709    1.4806 H   0  0  0  0  0
    7.7075    1.8846   -0.3261 H   0  0  0  0  0
    7.2617    3.5566    1.4779 H   0  0  0  0  0
    7.1295    3.6943    4.2795 H   0  0  0  0  0
    7.3264    2.2562    6.3001 H   0  0  0  0  0
    7.7992   -0.1583    6.0816 H   0  0  0  0  0
    8.0965   -1.1870    3.8490 H   0  0  0  0  0
    5.7989   -2.5901   -2.0512 H   0  0  0  0  0
    7.9865   -4.3753   -2.9307 H   0  0  0  0  0
    6.4295   -4.0731   -3.7223 H   0  0  0  0  0
    5.2770   -5.4212   -1.9412 H   0  0  0  0  0
    6.8043   -5.6675   -1.1214 H   0  0  0  0  0
    6.2057   -7.6632   -2.3891 H   0  0  0  0  0
    7.7048   -6.9734   -2.9894 H   0  0  0  0  0
    6.2704   -7.7618   -4.8327 H   0  0  0  0  0
    6.5583   -6.0312   -4.9607 H   0  0  0  0  0
    4.1492   -7.3098   -3.8637 H   0  0  0  0  0
    4.2801   -6.6115   -5.3300 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL305559

>  <PubChem CID>
44305790

>  <Formula>
C23H29N5O2

>  <Molecular Weight>
407.518000

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

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C23H29N5O2/c24-12-6-7-13-25-22(29)21(14-18-16-26-20-11-5-4-10-19(18)20)28-23(30)27-15-17-8-2-1-3-9-17/h1-5,8-11,16,21,26H,6-7,12-15,24H2,(H,25,29)(H2,27,28,30)/t21-/m0/s1

>  <InChI Key>
CKUHVWJCONRCIC-NRFANRHFSA-N

