
 CHEMBL58167

 61 63  0  0  0  0  0  0  0  0999 V2000
    3.7999    5.6759    0.3649 C   0  0  0  0  0
    5.0237    5.3676   -0.2247 C   0  0  0  0  0
    5.6791    4.1791    0.1035 C   0  0  0  0  0
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    5.8999    1.0140    0.2158 C   0  0  0  0  0
    6.5946   -0.2136    0.5671 N   0  0  0  0  0
    7.9790   -0.2776    0.5759 C   0  0  0  0  0
    8.6868    0.6822    0.2857 O   0  0  0  0  0
    8.5597   -1.6333    1.0236 C   0  0  0  0  0
    8.4185   -1.8258    2.5427 C   0  0  0  0  0
    9.3000   -0.9256    3.3545 C   0  0  0  0  0
   10.6807   -0.8857    3.3069 C   0  0  0  0  0
   11.1177    0.0503    4.2027 N   0  0  0  0  0
   10.0505    0.6088    4.8648 C   0  0  0  0  0
   10.0282    1.5778    5.8753 C   0  0  0  0  0
    8.7823    1.9637    6.3762 C   0  0  0  0  0
    7.6079    1.4037    5.8808 C   0  0  0  0  0
    7.6486    0.4371    4.8684 C   0  0  0  0  0
    8.8932    0.0243    4.3481 C   0  0  0  0  0
    7.8663   -2.6929    0.2803 N   0  0  0  0  0
    8.4265   -3.9241    0.1223 C   0  0  0  0  0
    9.4151   -4.3361    0.7100 O   0  0  0  0  0
    7.7282   -4.6057   -0.8154 O   0  0  0  0  0
    8.2185   -5.9186   -1.1390 C   0  0  0  0  0
    9.3132   -5.8217   -2.1985 C   0  0  0  0  0
    9.7387   -7.1996   -2.7063 C   0  0  0  0  0
   10.8483   -7.0807   -3.7516 C   0  0  0  0  0
   11.2577   -8.3931   -4.2381 N   0  0  0  0  0
    3.2948    6.6058    0.1163 H   0  0  0  0  0
    5.4734    6.0562   -0.9352 H   0  0  0  0  0
    6.6420    3.9615   -0.3561 H   0  0  0  0  0
    3.4226    2.9323    2.3308 H   0  0  0  0  0
    2.2796    5.0402    1.7483 H   0  0  0  0  0
    5.3361    1.5230    2.2344 H   0  0  0  0  0
    6.8419    2.2590    1.7341 H   0  0  0  0  0
    6.4104    1.4605   -0.6452 H   0  0  0  0  0
    4.8919    0.7320   -0.1085 H   0  0  0  0  0
    6.0649   -0.9720    0.9787 H   0  0  0  0  0
    9.6132   -1.6620    0.7176 H   0  0  0  0  0
    8.6671   -2.8601    2.8134 H   0  0  0  0  0
    7.3717   -1.6903    2.8408 H   0  0  0  0  0
   11.3891   -1.4435    2.7077 H   0  0  0  0  0
   12.0847    0.2918    4.3683 H   0  0  0  0  0
   10.9427    2.0152    6.2624 H   0  0  0  0  0
    8.7318    2.7117    7.1643 H   0  0  0  0  0
    6.6493    1.7195    6.2839 H   0  0  0  0  0
    6.7245    0.0076    4.4969 H   0  0  0  0  0
    7.1968   -2.4393   -0.4373 H   0  0  0  0  0
    7.3657   -6.4841   -1.5299 H   0  0  0  0  0
    8.5658   -6.4426   -0.2406 H   0  0  0  0  0
   10.1800   -5.2930   -1.7833 H   0  0  0  0  0
    8.9569   -5.2058   -3.0339 H   0  0  0  0  0
    8.8716   -7.7101   -3.1446 H   0  0  0  0  0
   10.0834   -7.8132   -1.8644 H   0  0  0  0  0
   11.7203   -6.5736   -3.3247 H   0  0  0  0  0
   10.5051   -6.4796   -4.6008 H   0  0  0  0  0
   11.6226   -8.9488   -3.4651 H   0  0  0  0  0
   10.4478   -8.8985   -4.5946 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 23  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
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 21 22  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 26 27  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 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58167

>  <PubChem CID>
44301882

>  <Formula>
C24H30N4O3

>  <Molecular Weight>
422.529000

>  <IUPAC Name>
4-aminobutyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]carbamate

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C24H30N4O3/c25-13-6-7-15-31-24(30)28-22(16-19-17-27-21-11-5-4-10-20(19)21)23(29)26-14-12-18-8-2-1-3-9-18/h1-5,8-11,17,22,27H,6-7,12-16,25H2,(H,26,29)(H,28,30)/t22-/m0/s1

>  <InChI Key>
ABASYXAEVFETDU-QFIPXVFZSA-N

