
 CHEMBL60120

 53 55  0  0  0  0  0  0  0  0999 V2000
   -0.3135   -5.4812    4.9909 C   0  0  0  0  0
   -0.2441   -5.7817    3.6318 C   0  0  0  0  0
    0.6021   -5.0519    2.7966 C   0  0  0  0  0
    1.3869   -4.0122    3.3143 C   0  0  0  0  0
    1.3096   -3.7188    4.6833 C   0  0  0  0  0
    0.4641   -4.4510    5.5171 C   0  0  0  0  0
    2.2790   -3.2080    2.4062 C   0  0  0  0  0
    3.6281   -3.2753    2.8835 O   0  0  0  0  0
    4.5604   -3.5869    1.9609 C   0  0  0  0  0
    4.3572   -3.9395    0.8085 O   0  0  0  0  0
    5.7960   -3.4170    2.4951 N   0  0  0  0  0
    6.9913   -3.2373    1.6655 C   0  0  0  0  0
    7.9549   -2.2032    2.2780 C   0  0  0  0  0
    7.4187   -0.7903    2.2415 C   0  0  0  0  0
    6.2322   -0.3343    2.7893 C   0  0  0  0  0
    6.0948    0.9947    2.4959 N   0  0  0  0  0
    7.1935    1.4438    1.8072 C   0  0  0  0  0
    7.4844    2.7254    1.3254 C   0  0  0  0  0
    8.7044    2.9095    0.6719 C   0  0  0  0  0
    9.5925    1.8503    0.5059 C   0  0  0  0  0
    9.2775    0.5703    0.9809 C   0  0  0  0  0
    8.0516    0.3547    1.6457 C   0  0  0  0  0
    7.6749   -4.6032    1.4333 C   0  0  0  0  0
    8.8752   -4.7951    1.6117 O   0  0  0  0  0
    6.8354   -5.5561    0.8887 N   0  0  0  0  0
    7.2493   -6.9072    0.5548 C   0  0  0  0  0
    6.8792   -7.2420   -0.8817 C   0  0  0  0  0
    7.2974   -8.6394   -1.2279 C   0  0  0  0  0
    7.4500   -9.5746   -0.4612 O   0  0  0  0  0
    7.4496   -8.8103   -2.5560 O   0  0  0  0  0
   -0.9731   -6.0505    5.6400 H   0  0  0  0  0
   -0.8501   -6.5854    3.2211 H   0  0  0  0  0
    0.6439   -5.3001    1.7380 H   0  0  0  0  0
    1.9122   -2.9174    5.1056 H   0  0  0  0  0
    0.4117   -4.2185    6.5773 H   0  0  0  0  0
    1.9642   -2.1583    2.4415 H   0  0  0  0  0
    2.1712   -3.5387    1.3672 H   0  0  0  0  0
    5.8267   -3.1386    3.4656 H   0  0  0  0  0
    6.6751   -2.8822    0.6748 H   0  0  0  0  0
    8.9083   -2.2329    1.7366 H   0  0  0  0  0
    8.1829   -2.4659    3.3190 H   0  0  0  0  0
    5.4555   -0.8377    3.3471 H   0  0  0  0  0
    5.3081    1.5723    2.7576 H   0  0  0  0  0
    6.7938    3.5519    1.4572 H   0  0  0  0  0
    8.9638    3.8950    0.2919 H   0  0  0  0  0
   10.5417    2.0167    0.0025 H   0  0  0  0  0
    9.9833   -0.2433    0.8432 H   0  0  0  0  0
    5.8563   -5.3045    0.7639 H   0  0  0  0  0
    6.7364   -7.5773    1.2537 H   0  0  0  0  0
    8.3264   -7.0257    0.7154 H   0  0  0  0  0
    7.3771   -6.5396   -1.5599 H   0  0  0  0  0
    5.7976   -7.1574   -1.0350 H   0  0  0  0  0
    7.7001   -9.7531   -2.6532 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
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 23  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 22  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  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 30  1  0  0  0
 28 29  2  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL60120

>  <PubChem CID>
44301686

>  <Formula>
C22H23N3O5

>  <Molecular Weight>
409.442000

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

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)COC(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NCCC(=O)O

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

>  <InChI Std. ID>
InChI=1S/C22H23N3O5/c26-20(27)10-11-23-21(28)19(12-16-13-24-18-9-5-4-8-17(16)18)25-22(29)30-14-15-6-2-1-3-7-15/h1-9,13,19,24H,10-12,14H2,(H,23,28)(H,25,29)(H,26,27)/t19-/m0/s1

>  <InChI Key>
GNTYQHBOBNXATQ-IBGZPJMESA-N

