
 CHEMBL3394272

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.3621   -0.6868    0.4612 C   0  0  0  0  0
    3.3535    0.0003    1.4046 C   0  0  0  0  0
    2.6583    0.2628    2.7495 C   0  0  0  0  0
    4.5950   -0.8620    1.6619 C   0  0  0  0  0
    3.7051    1.3191    0.9153 O   0  0  0  0  0
    4.4095    1.4815   -0.2338 C   0  0  0  0  0
    4.7907    0.5640   -0.9496 O   0  0  0  0  0
    4.6817    2.8181   -0.4913 N   0  0  0  0  0
    5.7188    3.1038   -1.4803 C   0  0  0  0  0
    5.7428    4.5723   -1.9379 C   0  0  0  0  0
    5.7113    5.5650   -0.8408 N   0  0  0  0  0
    4.5051    5.2841   -0.0262 C   0  0  0  0  0
    4.4154    3.8451    0.5194 C   0  0  0  0  0
    6.9210    5.5502    0.0057 C   0  0  0  0  0
    8.2121    5.9678   -0.7227 C   0  0  0  0  0
    9.4085    5.9360    0.1980 C   0  0  0  0  0
   10.1106    7.0801    0.5518 C   0  0  0  0  0
    9.9043    8.5137    0.1500 C   0  0  0  0  0
   11.0347    9.2305    0.8946 C   0  0  0  0  0
   11.2791   10.4253    0.8734 O   0  0  0  0  0
   11.7413    8.2711    1.6061 N   0  0  0  0  0
   11.2098    7.0071    1.4107 C   0  0  0  0  0
   11.6595    5.8232    1.9528 C   0  0  0  0  0
   10.9725    4.6621    1.6028 C   0  0  0  0  0
    9.8669    4.7166    0.7334 C   0  0  0  0  0
    2.8099   -0.9048   -0.5130 H   0  0  0  0  0
    1.4978   -0.0407    0.2694 H   0  0  0  0  0
    2.0026   -1.6324    0.8809 H   0  0  0  0  0
    1.7802    0.9054    2.6162 H   0  0  0  0  0
    3.3281    0.7954    3.4351 H   0  0  0  0  0
    2.3376   -0.6667    3.2313 H   0  0  0  0  0
    5.0805   -1.1716    0.7316 H   0  0  0  0  0
    4.3386   -1.7747    2.2108 H   0  0  0  0  0
    5.3425   -0.3064    2.2390 H   0  0  0  0  0
    5.5757    2.4536   -2.3513 H   0  0  0  0  0
    6.6813    2.8286   -1.0319 H   0  0  0  0  0
    6.5998    4.7430   -2.5976 H   0  0  0  0  0
    4.8628    4.7498   -2.5714 H   0  0  0  0  0
    4.4328    5.9986    0.8028 H   0  0  0  0  0
    3.6237    5.4745   -0.6534 H   0  0  0  0  0
    5.1351    3.6957    1.3331 H   0  0  0  0  0
    3.4162    3.6870    0.9407 H   0  0  0  0  0
    7.0630    4.5688    0.4716 H   0  0  0  0  0
    6.7703    6.2580    0.8326 H   0  0  0  0  0
    8.0800    6.9690   -1.1495 H   0  0  0  0  0
    8.4296    5.2993   -1.5631 H   0  0  0  0  0
    8.9397    8.8905    0.4988 H   0  0  0  0  0
   10.0355    8.6475   -0.9267 H   0  0  0  0  0
   12.5417    8.4936    2.1779 H   0  0  0  0  0
   12.5131    5.7863    2.6191 H   0  0  0  0  0
   11.2935    3.7023    2.0015 H   0  0  0  0  0
    9.3644    3.7849    0.4768 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 25  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3394272

>  <PubChem CID>
118726017

>  <Formula>
C19H27N3O3

>  <Molecular Weight>
345.443000

>  <IUPAC Name>
tert-butyl 4-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl]piperazine-1-carboxylate

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)CCC2=C3CC(=O)NC3=CC=C2

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1CCN(CC1)CCC2=C3CC(=O)NC3=CC=C2

>  <InChI Std. ID>
InChI=1S/C19H27N3O3/c1-19(2,3)25-18(24)22-11-9-21(10-12-22)8-7-14-5-4-6-16-15(14)13-17(23)20-16/h4-6H,7-13H2,1-3H3,(H,20,23)

>  <InChI Key>
ABUFQEJQVYVITO-UHFFFAOYSA-N

