
 CHEMBL58537

 62 63  0  0  0  0  0  0  0  0999 V2000
   -4.4003   -0.4336    3.1522 C   0  0  0  0  0
   -5.6638   -1.0170    3.1671 C   0  0  0  0  0
   -5.9720   -2.0848    2.3192 C   0  0  0  0  0
   -4.9673   -2.5420    1.4572 C   0  0  0  0  0
   -3.6897   -1.9832    1.4210 C   0  0  0  0  0
   -3.4072   -0.9068    2.2874 C   0  0  0  0  0
   -2.9334   -2.6907    0.4284 C   0  0  0  0  0
   -3.7836   -3.6378   -0.1130 C   0  0  0  0  0
   -4.9937   -3.5476    0.5213 N   0  0  0  0  0
   -1.5140   -2.4098    0.0127 C   0  0  0  0  0
   -0.4677   -3.4172    0.5213 C   0  0  0  0  0
   -0.2557   -3.3559    2.0464 C   0  0  0  0  0
   -0.4451   -2.3441    2.7135 O   0  0  0  0  0
    0.3688   -4.4796    2.5628 N   0  0  0  0  0
    0.6447   -4.6416    3.9756 C   0  0  0  0  0
    2.0816   -5.0841    4.2472 C   0  0  0  0  0
    3.1102   -4.0067    3.8906 C   0  0  0  0  0
    4.5314   -4.4559    4.2449 C   0  0  0  0  0
    5.5621   -3.4000    3.8480 C   0  0  0  0  0
    6.9074   -3.8525    4.1845 N   0  0  0  0  0
   -0.7286   -4.7828    0.0626 N   0  0  0  0  0
   -0.4167   -5.1592   -1.2073 C   0  0  0  0  0
    0.3051   -4.5294   -1.9663 O   0  0  0  0  0
   -1.0526   -6.3196   -1.5007 O   0  0  0  0  0
   -0.8156   -6.8324   -2.8231 C   0  0  0  0  0
    0.3860   -7.7715   -2.7997 C   0  0  0  0  0
    0.7087   -8.3132   -4.1931 C   0  0  0  0  0
    1.8898   -9.2858   -4.1972 C   0  0  0  0  0
    3.1184   -8.6480   -3.7436 N   0  0  0  0  0
   -4.1761    0.3957    3.8191 H   0  0  0  0  0
   -6.4214   -0.6370    3.8485 H   0  0  0  0  0
   -6.9590   -2.5354    2.3321 H   0  0  0  0  0
   -2.4222   -0.4491    2.2938 H   0  0  0  0  0
   -3.6357   -4.3598   -0.9059 H   0  0  0  0  0
   -5.8036   -4.1179    0.3197 H   0  0  0  0  0
   -1.2338   -1.3997    0.3357 H   0  0  0  0  0
   -1.4871   -2.3892   -1.0854 H   0  0  0  0  0
    0.5002   -3.1174    0.0951 H   0  0  0  0  0
    0.5109   -5.2626    1.9342 H   0  0  0  0  0
   -0.0449   -5.4129    4.3347 H   0  0  0  0  0
    0.4188   -3.7196    4.5218 H   0  0  0  0  0
    2.3003   -6.0011    3.6870 H   0  0  0  0  0
    2.1729   -5.3286    5.3123 H   0  0  0  0  0
    2.8759   -3.0808    4.4295 H   0  0  0  0  0
    3.0556   -3.7815    2.8190 H   0  0  0  0  0
    4.7546   -5.4013    3.7337 H   0  0  0  0  0
    4.5940   -4.6506    5.3234 H   0  0  0  0  0
    5.3572   -2.4555    4.3638 H   0  0  0  0  0
    5.5098   -3.2104    2.7706 H   0  0  0  0  0
    6.9836   -3.9825    5.1923 H   0  0  0  0  0
    7.5776   -3.1247    3.9400 H   0  0  0  0  0
   -1.4917   -5.2931    0.4898 H   0  0  0  0  0
   -0.6843   -6.0218   -3.5516 H   0  0  0  0  0
   -1.7172   -7.3803   -3.1211 H   0  0  0  0  0
    0.1804   -8.5998   -2.1099 H   0  0  0  0  0
    1.2493   -7.2407   -2.3833 H   0  0  0  0  0
    0.9169   -7.4786   -4.8743 H   0  0  0  0  0
   -0.1706   -8.8335   -4.5923 H   0  0  0  0  0
    2.0384   -9.6688   -5.2126 H   0  0  0  0  0
    1.6702  -10.1429   -3.5517 H   0  0  0  0  0
    3.3344   -7.8466   -4.3359 H   0  0  0  0  0
    3.8986   -9.2965   -3.8415 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 21  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
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 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 20 51  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58537

>  <PubChem CID>
44301855

>  <Formula>
C21H33N5O3

>  <Molecular Weight>
403.527000

>  <IUPAC Name>
4-aminobutyl N-[(2S)-1-(5-aminopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

>  <XlogP>
1.100

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)NCCCCCN)NC(=O)OCCCCN

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCCCCCN)NC(=O)OCCCCN

>  <InChI Std. ID>
InChI=1S/C21H33N5O3/c22-10-4-1-6-12-24-20(27)19(26-21(28)29-13-7-5-11-23)14-16-15-25-18-9-3-2-8-17(16)18/h2-3,8-9,15,19,25H,1,4-7,10-14,22-23H2,(H,24,27)(H,26,28)/t19-/m0/s1

>  <InChI Key>
FSRBPFISLYFCQS-IBGZPJMESA-N

