
 CHEMBL381000

 62 68  0  0  0  0  0  0  0  0999 V2000
    3.1451   -0.4258    0.6128 C   0  0  0  0  0
    1.7067   -0.8448    0.2472 C   0  0  0  0  0
    1.2686   -2.0389    0.9136 O   0  0  0  0  0
    2.3630   -2.9157    1.1867 C   0  0  0  0  0
    3.3881   -2.2620    2.1387 C   0  0  0  0  0
    3.5561   -0.7957    1.9819 N   0  0  0  0  0
    2.7649   -0.0964    3.0149 C   0  0  0  0  0
    2.8751    1.4145    2.9553 C   0  0  0  0  0
    1.7213    2.1870    2.7205 C   0  0  0  0  0
    1.9096    3.5267    2.6750 C   0  0  0  0  0
    3.1269    4.1177    2.8185 C   0  0  0  0  0
    4.2810    3.4421    3.0444 C   0  0  0  0  0
    4.1439    2.0502    3.1237 C   0  0  0  0  0
    2.6281    5.3158    2.5569 O   0  0  0  0  0
    1.3222    4.7148    2.4551 N   0  0  0  0  0
    0.7389    4.8605    1.1189 C   0  0  0  0  0
    0.1109    6.2440    0.9510 C   0  0  0  0  0
   -1.0761    6.5003    1.8669 C   0  0  0  0  0
   -1.8219    7.6035    1.1242 C   0  0  0  0  0
   -1.6716    7.0839   -0.3259 C   0  0  0  0  0
   -0.4007    6.3871   -0.3870 O   0  0  0  0  0
   -1.8033    7.9941   -1.5223 C   0  0  0  0  0
   -2.4128    9.2526   -1.4694 C   0  0  0  0  0
   -2.5939   10.0220   -2.6253 C   0  0  0  0  0
   -2.1437    9.5530   -3.8578 C   0  0  0  0  0
   -1.5310    8.3068   -3.9300 C   0  0  0  0  0
   -1.3690    7.5307   -2.7814 C   0  0  0  0  0
   -0.9300    7.6506   -5.5978 Br  0  0  0  0  0
   -2.9074    9.7820   -0.3010 O   0  0  0  0  0
   -1.9280   10.0601    0.6249 C   0  0  0  0  0
   -1.6040   11.4014    0.8413 C   0  0  0  0  0
   -0.6471   11.7323    1.7940 C   0  0  0  0  0
   -0.0347   10.7233    2.5321 C   0  0  0  0  0
   -0.3799    9.3827    2.3237 C   0  0  0  0  0
   -1.3345    9.0231    1.3601 C   0  0  0  0  0
    3.8371   -0.9235   -0.0810 H   0  0  0  0  0
    3.2881    0.6423    0.4123 H   0  0  0  0  0
    1.6273   -1.0059   -0.8335 H   0  0  0  0  0
    0.9986   -0.0539    0.5143 H   0  0  0  0  0
    1.9610   -3.8260    1.6429 H   0  0  0  0  0
    2.8325   -3.2026    0.2379 H   0  0  0  0  0
    3.1259   -2.5128    3.1748 H   0  0  0  0  0
    4.3602   -2.7408    1.9682 H   0  0  0  0  0
    3.1294   -0.3920    4.0082 H   0  0  0  0  0
    1.7088   -0.3934    2.9819 H   0  0  0  0  0
    0.7442    1.7435    2.5802 H   0  0  0  0  0
    5.2389    3.9359    3.1280 H   0  0  0  0  0
    5.0276    1.4348    3.2885 H   0  0  0  0  0
   -0.0310    4.0942    0.9548 H   0  0  0  0  0
    1.4903    4.7071    0.3312 H   0  0  0  0  0
    0.8785    7.0154    1.0848 H   0  0  0  0  0
   -0.7956    6.7241    2.8985 H   0  0  0  0  0
   -1.7166    5.6081    1.9015 H   0  0  0  0  0
   -2.8790    7.5905    1.4224 H   0  0  0  0  0
   -2.4305    6.2991   -0.4629 H   0  0  0  0  0
   -3.0795   10.9920   -2.5597 H   0  0  0  0  0
   -2.2781   10.1605   -4.7482 H   0  0  0  0  0
   -0.9019    6.5500   -2.8581 H   0  0  0  0  0
   -2.0953   12.1808    0.2667 H   0  0  0  0  0
   -0.3830   12.7721    1.9658 H   0  0  0  0  0
    0.7096   10.9775    3.2834 H   0  0  0  0  0
    0.1179    8.6405    2.9411 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  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
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 47  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 16 50  1  0  0  0
 17 18  1  0  0  0
 17 21  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 20  1  0  0  0
 19 35  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 28  1  0  0  0
 27 58  1  0  0  0
 29 30  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL381000

>  <PubChem CID>
44402482

>  <Formula>
C28H27BrN2O4

>  <Molecular Weight>
535.438000

>  <IUPAC Name>


>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1COCCN1CC2=CC3=C(C=C2)ON3CC4CC5C(O4)C6=C(C=CC(=C6)Br)OC7=CC=CC=C57

>  <Isomeric SMILES>
C1COCCN1CC2=CC3=C(C=C2)ON3C[C@@H]4C[C@@H]5[C@H](O4)C6=C(C=CC(=C6)Br)OC7=CC=CC=C57

>  <InChI Std. ID>
InChI=1S/C28H27BrN2O4/c29-19-6-8-26-23(14-19)28-22(21-3-1-2-4-25(21)34-26)15-20(33-28)17-31-24-13-18(5-7-27(24)35-31)16-30-9-11-32-12-10-30/h1-8,13-14,20,22,28H,9-12,15-17H2/t20-,22-,28-/m0/s1

>  <InChI Key>
RSLIYCZOUUDQMA-AHPZTNMXSA-N

