
 BDBM50098676

 62 68  0  0  0  0  0  0  0  0999 V2000
    1.9233    1.1825   -1.5616 C   0  0  0  0  0
    3.1922    1.0903   -0.7093 C   0  0  0  0  0
    3.0626   -0.0653    0.2841 C   0  0  0  0  0
    4.4205    0.9380   -1.6274 C   0  0  0  0  0
    5.7773    0.8924   -0.9056 C   0  0  0  0  0
    6.0823    2.0623   -0.0596 N   0  0  0  0  0
    6.1452    3.2968   -0.8507 C   0  0  0  0  0
    6.7080    4.5224   -0.1138 C   0  0  0  0  0
    7.9028    4.2024    0.8155 C   0  0  0  0  0
    8.8876    5.3961    0.9298 C   0  0  0  0  0
   10.2820    4.9269    1.2185 C   0  0  0  0  0
   10.7006    3.6223    1.3963 C   0  0  0  0  0
    9.7580    2.4570    1.3633 C   0  0  0  0  0
    8.4940    2.8058    0.5165 C   0  0  0  0  0
    7.3056    1.8002    0.7664 C   0  0  0  0  0
    6.8204    1.7997    2.2590 C   0  0  0  0  0
    6.8521    3.1565    2.9160 C   0  0  0  0  0
    7.4246    4.2147    2.2314 C   0  0  0  0  0
    7.7170    5.4205    2.8313 C   0  0  0  0  0
    7.3304    5.6630    4.1293 C   0  0  0  0  0
    6.6781    4.6515    4.8342 C   0  0  0  0  0
    6.4580    3.3922    4.2367 C   0  0  0  0  0
    7.6001    6.8473    4.7409 O   0  0  0  0  0
    8.4663    6.2543    2.0367 O   0  0  0  0  0
    8.9002    2.7161   -0.8720 O   0  0  0  0  0
   12.1084    3.6487    1.5955 C   0  0  0  0  0
   13.0900    2.6621    1.8127 C   0  0  0  0  0
   14.4276    3.0452    1.9638 C   0  0  0  0  0
   14.7927    4.3881    1.9050 C   0  0  0  0  0
   13.8368    5.3869    1.6962 C   0  0  0  0  0
   12.5033    4.9883    1.5439 C   0  0  0  0  0
   11.3707    5.7456    1.3355 N   0  0  0  0  0
    1.9772    2.0336   -2.2486 H   0  0  0  0  0
    1.0387    1.3193   -0.9307 H   0  0  0  0  0
    1.7773    0.2746   -2.1570 H   0  0  0  0  0
    3.2786    2.0241   -0.1407 H   0  0  0  0  0
    3.0513   -1.0320   -0.2308 H   0  0  0  0  0
    2.1360    0.0200    0.8619 H   0  0  0  0  0
    3.8902   -0.0695    0.9998 H   0  0  0  0  0
    4.4261    1.7489   -2.3664 H   0  0  0  0  0
    4.3195    0.0116   -2.2088 H   0  0  0  0  0
    6.5672    0.7596   -1.6572 H   0  0  0  0  0
    5.7911   -0.0146   -0.2884 H   0  0  0  0  0
    5.1354    3.5656   -1.1839 H   0  0  0  0  0
    6.7236    3.1411   -1.7702 H   0  0  0  0  0
    5.8927    5.0069    0.4406 H   0  0  0  0  0
    7.0138    5.2410   -0.8850 H   0  0  0  0  0
    8.9041    6.0030    0.0168 H   0  0  0  0  0
   10.2662    1.5902    0.9231 H   0  0  0  0  0
    9.5089    2.1997    2.3975 H   0  0  0  0  0
    7.6809    0.7920    0.5427 H   0  0  0  0  0
    5.8123    1.3736    2.3405 H   0  0  0  0  0
    7.4830    1.1372    2.8308 H   0  0  0  0  0
    6.3750    4.8234    5.8633 H   0  0  0  0  0
    6.0017    2.5986    4.8240 H   0  0  0  0  0
    8.0830    7.3800    4.0815 H   0  0  0  0  0
    9.7538    3.1776   -0.9651 H   0  0  0  0  0
   12.8166    1.6125    1.8620 H   0  0  0  0  0
   15.1873    2.2855    2.1302 H   0  0  0  0  0
   15.8374    4.6655    2.0263 H   0  0  0  0  0
   14.1257    6.4319    1.6559 H   0  0  0  0  0
   11.3561    6.7551    1.2800 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 15  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  1  0  0  0
 13 49  1  0  0  0
 13 50  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 24 19  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 55  1  0  0  0
 23 56  1  0  0  0
 25 57  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
BDBM50098676

>  <PubChem CID>
44282980

>  <Formula>
C27H30N2O3

>  <Molecular Weight>
430.548000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCN1CCC23C4C5=C(CC2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <Isomeric SMILES>
CC(C)CCN1CC[C@]23[C@@H]4C5=C(C[C@]2(C1CC6=C3C(=C(C=C6)O)O4)O)C7=CC=CC=C7N5

>  <InChI Std. ID>
InChI=1S/C27H30N2O3/c1-15(2)9-11-29-12-10-26-22-16-7-8-20(30)24(22)32-25(26)23-18(14-27(26,31)21(29)13-16)17-5-3-4-6-19(17)28-23/h3-8,15,21,25,28,30-31H,9-14H2,1-2H3/t21?,25-,26-,27+/m0/s1

>  <InChI Key>
BEVXSLFDRXFERL-SSNGLDLMSA-N

