
 Banyu Compound-24

 67 71  0  0  0  0  0  0  0  0999 V2000
    5.8473    2.5066   -1.8085 C   0  0  0  0  0
    4.9200    1.4598   -1.2267 C   0  0  0  0  0
    3.6250    2.2269   -0.9758 C   0  0  0  0  0
    4.0103    3.6713   -0.8873 N   0  0  0  0  0
    5.4748    3.7445   -1.0174 C   0  0  0  0  0
    3.5323    4.2627    0.3731 C   0  0  0  0  0
    3.8010    5.7482    0.4817 C   0  0  0  0  0
    3.1925    6.6500   -0.4006 C   0  0  0  0  0
    3.4287    8.0213   -0.2890 C   0  0  0  0  0
    4.2748    8.5052    0.7078 C   0  0  0  0  0
    4.8864    7.6197    1.5917 C   0  0  0  0  0
    4.6523    6.2474    1.4809 C   0  0  0  0  0
    2.6391    1.9992   -2.1451 C   0  0  0  0  0
    2.1973    0.8872   -2.4242 O   0  0  0  0  0
    2.3133    3.1402   -2.8426 N   0  0  0  0  0
    1.4928    3.1396   -4.0327 C   0  0  0  0  0
    2.3231    2.9173   -5.2970 C   0  0  0  0  0
    1.4367    2.9915   -6.5488 C   0  0  0  0  0
    2.1406    2.6679   -7.8057 N   0  0  0  0  0
    3.1866    3.6506   -8.1317 C   0  0  0  0  0
    3.9485    3.2448   -9.3941 C   0  0  0  0  0
    3.0074    3.0466  -10.5841 C   0  0  0  0  0
    1.8299    2.1439  -10.2115 C   0  0  0  0  0
    1.1664    2.5977   -8.9119 C   0  0  0  0  0
    3.7390    2.5576  -11.7973 C   0  0  0  0  0
    4.3959    1.3531  -12.0079 C   0  0  0  0  0
    5.0195    1.1377  -13.2380 C   0  0  0  0  0
    4.9816    2.1223  -14.2362 C   0  0  0  0  0
    4.3192    3.3309  -14.0124 C   0  0  0  0  0
    3.7035    3.5280  -12.7871 C   0  0  0  0  0
    2.9540    4.7089  -12.2996 C   0  0  0  0  0
    2.4799    4.3475  -10.9824 O   0  0  0  0  0
    6.9009    2.2372   -1.6919 H   0  0  0  0  0
    5.6408    2.6489   -2.8761 H   0  0  0  0  0
    5.3277    1.1060   -0.2711 H   0  0  0  0  0
    4.8138    0.5997   -1.8940 H   0  0  0  0  0
    3.1296    1.8621   -0.0674 H   0  0  0  0  0
    5.7841    4.6573   -1.5365 H   0  0  0  0  0
    5.9770    3.7097   -0.0425 H   0  0  0  0  0
    3.9681    3.7381    1.2343 H   0  0  0  0  0
    2.4453    4.1283    0.4522 H   0  0  0  0  0
    2.5289    6.2839   -1.1810 H   0  0  0  0  0
    2.9514    8.7121   -0.9786 H   0  0  0  0  0
    4.4562    9.5735    0.7952 H   0  0  0  0  0
    5.5450    7.9970    2.3699 H   0  0  0  0  0
    5.1369    5.5711    2.1803 H   0  0  0  0  0
    2.8329    3.9703   -2.5625 H   0  0  0  0  0
    0.9891    4.1110   -4.0713 H   0  0  0  0  0
    0.7280    2.3609   -3.9380 H   0  0  0  0  0
    2.8235    1.9423   -5.2471 H   0  0  0  0  0
    3.1100    3.6791   -5.3330 H   0  0  0  0  0
    0.9723    3.9842   -6.6138 H   0  0  0  0  0
    0.6225    2.2671   -6.4133 H   0  0  0  0  0
    3.9244    3.7077   -7.3249 H   0  0  0  0  0
    2.7596    4.6547   -8.2510 H   0  0  0  0  0
    4.6894    4.0235   -9.6170 H   0  0  0  0  0
    4.5068    2.3214   -9.1899 H   0  0  0  0  0
    1.0753    2.1531  -11.0089 H   0  0  0  0  0
    2.1619    1.1040  -10.0962 H   0  0  0  0  0
    0.6708    3.5666   -9.0593 H   0  0  0  0  0
    0.3814    1.8707   -8.6692 H   0  0  0  0  0
    4.4297    0.5909  -11.2348 H   0  0  0  0  0
    5.5397    0.2012  -13.4236 H   0  0  0  0  0
    5.4727    1.9417  -15.1889 H   0  0  0  0  0
    4.2919    4.0940  -14.7842 H   0  0  0  0  0
    3.5964    5.5890  -12.2076 H   0  0  0  0  0
    2.0875    4.9331  -12.9277 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 31 67  1  0  0  0
M  END

>  <Chemical Name>
Banyu Compound-24

>  <PubChem CID>
10296561

>  <Formula>
C27H35N3O2

>  <Molecular Weight>
433.596000

>  <IUPAC Name>
(2R)-1-benzyl-N-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl)pyrrolidine-2-carboxamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(N(C1)CC2=CC=CC=C2)C(=O)NCCCN3CCC4(CC3)C5=CC=CC=C5CO4

>  <Isomeric SMILES>
C1C[C@@H](N(C1)CC2=CC=CC=C2)C(=O)NCCCN3CCC4(CC3)C5=CC=CC=C5CO4

>  <InChI Std. ID>
InChI=1S/C27H35N3O2/c31-26(25-12-6-17-30(25)20-22-8-2-1-3-9-22)28-15-7-16-29-18-13-27(14-19-29)24-11-5-4-10-23(24)21-32-27/h1-5,8-11,25H,6-7,12-21H2,(H,28,31)/t25-/m1/s1

>  <InChI Key>
MAKMQGKJURAJEN-RUZDIDTESA-N

