
 CHEMBL59222

 49 50  0  0  0  0  0  0  0  0999 V2000
    6.9635   -0.8087    4.9125 C   0  0  0  0  0
    6.3551   -0.4602    3.5515 C   0  0  0  0  0
    4.8835   -0.8742    3.5222 C   0  0  0  0  0
    6.5492    1.0390    3.2672 C   0  0  0  0  0
    6.0561    1.4746    1.8903 C   0  0  0  0  0
    6.3241    2.8772    1.6624 N   0  0  0  0  0
    5.9920    3.4934    0.4754 C   0  0  0  0  0
    5.4468    2.8988   -0.4528 O   0  0  0  0  0
    6.3746    4.9853    0.3734 C   0  0  0  0  0
    5.6481    5.8761    1.3965 C   0  0  0  0  0
    4.1671    5.9258    1.1757 C   0  0  0  0  0
    3.4953    6.7214    0.2682 C   0  0  0  0  0
    2.1616    6.4192    0.3392 N   0  0  0  0  0
    1.9427    5.4461    1.2856 C   0  0  0  0  0
    0.7547    4.8162    1.6757 C   0  0  0  0  0
    0.8338    3.8496    2.6832 C   0  0  0  0  0
    2.0503    3.5359    3.2826 C   0  0  0  0  0
    3.2277    4.1729    2.8772 C   0  0  0  0  0
    3.1795    5.1383    1.8504 C   0  0  0  0  0
    7.8335    5.1344    0.4030 N   0  0  0  0  0
    8.6059    5.0074    1.5096 C   0  0  0  0  0
    8.1892    4.7349    2.6277 O   0  0  0  0  0
    9.9012    5.1941    1.1760 O   0  0  0  0  0
   10.8220    5.1020    2.2666 C   0  0  0  0  0
    8.0289   -0.5572    4.9391 H   0  0  0  0  0
    6.8692   -1.8800    5.1195 H   0  0  0  0  0
    6.4658   -0.2623    5.7213 H   0  0  0  0  0
    6.8896   -1.0367    2.7859 H   0  0  0  0  0
    4.2852   -0.2627    4.2059 H   0  0  0  0  0
    4.7683   -1.9229    3.8176 H   0  0  0  0  0
    4.4627   -0.7745    2.5171 H   0  0  0  0  0
    7.6179    1.2799    3.3480 H   0  0  0  0  0
    6.0445    1.6348    4.0390 H   0  0  0  0  0
    4.9759    1.3302    1.7866 H   0  0  0  0  0
    6.5505    0.9002    1.0986 H   0  0  0  0  0
    6.8951    3.3936    2.3313 H   0  0  0  0  0
    6.0854    5.3059   -0.6370 H   0  0  0  0  0
    6.0450    6.8981    1.3279 H   0  0  0  0  0
    5.8443    5.5496    2.4234 H   0  0  0  0  0
    3.8526    7.4616   -0.4353 H   0  0  0  0  0
    1.4374    6.8369   -0.2283 H   0  0  0  0  0
   -0.1950    5.0571    1.2106 H   0  0  0  0  0
   -0.0692    3.3345    3.0017 H   0  0  0  0  0
    2.0912    2.7847    4.0670 H   0  0  0  0  0
    4.1712    3.9140    3.3481 H   0  0  0  0  0
    8.3340    5.2003   -0.4740 H   0  0  0  0  0
   11.7338    5.6321    1.9807 H   0  0  0  0  0
   11.0681    4.0538    2.4485 H   0  0  0  0  0
   10.4296    5.5694    3.1750 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 20  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 19  1  0  0  0
 11 12  2  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
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL59222

>  <PubChem CID>
44301774

>  <Formula>
C18H25N3O3

>  <Molecular Weight>
331.416000

>  <IUPAC Name>
methyl N-[(2S)-3-(1H-indol-3-yl)-1-(3-methylbutylamino)-1-oxopropan-2-yl]carbamate

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)CCNC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OC

>  <Isomeric SMILES>
CC(C)CCNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)OC

>  <InChI Std. ID>
InChI=1S/C18H25N3O3/c1-12(2)8-9-19-17(22)16(21-18(23)24-3)10-13-11-20-15-7-5-4-6-14(13)15/h4-7,11-12,16,20H,8-10H2,1-3H3,(H,19,22)(H,21,23)/t16-/m0/s1

>  <InChI Key>
KFPUGYBXXFAIQK-INIZCTEOSA-N

