
 CHEMBL62018

 54 55  0  0  0  0  0  0  0  0999 V2000
   -0.8977    1.6519   -2.2697 C   0  0  0  0  0
   -0.5858    2.7362   -1.4532 C   0  0  0  0  0
   -0.5933    2.6113   -0.0619 C   0  0  0  0  0
   -0.9305    1.3632    0.4776 C   0  0  0  0  0
   -1.2554    0.2572   -0.3111 C   0  0  0  0  0
   -1.2325    0.4094   -1.7138 C   0  0  0  0  0
   -1.5809   -0.8224    0.5759 C   0  0  0  0  0
   -1.4262   -0.3390    1.8613 C   0  0  0  0  0
   -1.0338    0.9697    1.7903 N   0  0  0  0  0
   -2.0695   -2.1918    0.2074 C   0  0  0  0  0
   -0.9754   -3.2483    0.0441 C   0  0  0  0  0
   -0.3153   -3.6377    1.3792 C   0  0  0  0  0
   -0.7052   -4.6034    2.0392 O   0  0  0  0  0
    0.7635   -2.8725    1.7612 N   0  0  0  0  0
    1.6130   -3.2780    2.8681 C   0  0  0  0  0
    2.6537   -4.2944    2.4162 C   0  0  0  0  0
    3.4968   -4.7463    3.5710 C   0  0  0  0  0
    3.2051   -4.7216    4.7531 O   0  0  0  0  0
    4.6824   -5.2451    3.1683 O   0  0  0  0  0
   -1.5357   -4.5067   -0.4449 N   0  0  0  0  0
   -1.5694   -4.8768   -1.7450 C   0  0  0  0  0
   -1.2430   -4.1691   -2.6844 O   0  0  0  0  0
   -2.0017   -6.1573   -1.8201 O   0  0  0  0  0
   -2.0889   -6.7274   -3.1349 C   0  0  0  0  0
   -0.8451   -7.5699   -3.4075 C   0  0  0  0  0
   -0.8715   -8.2670   -4.7695 C   0  0  0  0  0
   -0.8248   -7.2859   -5.9409 C   0  0  0  0  0
   -0.8275   -8.0101   -7.2065 N   0  0  0  0  0
   -0.8906    1.7720   -3.3505 H   0  0  0  0  0
   -0.3388    3.6953   -1.9034 H   0  0  0  0  0
   -0.3581    3.4601    0.5724 H   0  0  0  0  0
   -1.4842   -0.4230   -2.3657 H   0  0  0  0  0
   -1.5855   -0.8113    2.8214 H   0  0  0  0  0
   -0.8719    1.5753    2.5838 H   0  0  0  0  0
   -2.6392   -2.1163   -0.7288 H   0  0  0  0  0
   -2.7940   -2.5221    0.9642 H   0  0  0  0  0
   -0.2020   -2.9131   -0.6573 H   0  0  0  0  0
    1.0331   -2.0762    1.1933 H   0  0  0  0  0
    0.9852   -3.6934    3.6651 H   0  0  0  0  0
    2.0950   -2.3763    3.2597 H   0  0  0  0  0
    3.3007   -3.8356    1.6594 H   0  0  0  0  0
    2.1807   -5.1764    1.9704 H   0  0  0  0  0
    5.1187   -5.5317    3.9983 H   0  0  0  0  0
   -1.7448   -5.2277    0.2393 H   0  0  0  0  0
   -2.2381   -5.9519   -3.8924 H   0  0  0  0  0
   -2.9804   -7.3631   -3.1465 H   0  0  0  0  0
   -0.7567   -8.3305   -2.6206 H   0  0  0  0  0
    0.0550   -6.9498   -3.3174 H   0  0  0  0  0
   -1.7687   -8.8950   -4.8401 H   0  0  0  0  0
   -0.0088   -8.9435   -4.8269 H   0  0  0  0  0
    0.0730   -6.6617   -5.8778 H   0  0  0  0  0
   -1.6951   -6.6239   -5.9263 H   0  0  0  0  0
    0.0181   -8.5741   -7.2816 H   0  0  0  0  0
   -0.7909   -7.3408   -7.9748 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  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 32  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL62018

>  <PubChem CID>
44301950

>  <Formula>
C19H26N4O5

>  <Molecular Weight>
390.440000

>  <IUPAC Name>
3-[[(2S)-2-(4-aminobutoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]propanoic acid

>  <XlogP>
-1.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C19H26N4O5/c20-8-3-4-10-28-19(27)23-16(18(26)21-9-7-17(24)25)11-13-12-22-15-6-2-1-5-14(13)15/h1-2,5-6,12,16,22H,3-4,7-11,20H2,(H,21,26)(H,23,27)(H,24,25)/t16-/m0/s1

>  <InChI Key>
IGMCDZMFXYOHGY-INIZCTEOSA-N

