
 CHEMBL346165

 60 67  0  0  0  0  0  0  0  0999 V2000
    0.0318   -2.6582   -0.8810 C   0  0  0  0  0
    0.8909   -1.9152   -1.8637 C   0  0  0  0  0
    0.2612   -1.1772   -0.7060 C   0  0  0  0  0
    1.1089   -0.6806    0.4272 C   0  0  0  0  0
    1.3221    0.7733    0.3856 N   0  0  0  0  0
    1.8247    1.2472   -0.9061 C   0  0  0  0  0
    2.3349    2.6929   -0.9065 C   0  0  0  0  0
    3.1153    3.0805    0.3880 C   0  0  0  0  0
    4.3038    4.0148    0.2142 C   0  0  0  0  0
    5.2739    3.2684   -0.6803 C   0  0  0  0  0
    5.9720    3.9576   -1.6080 N   0  0  0  0  0
    6.8087    3.2481   -2.4055 C   0  0  0  0  0
    6.9965    1.8702   -2.3245 C   0  0  0  0  0
    6.2830    1.1791   -1.3384 C   0  0  0  0  0
    5.4004    1.8684   -0.4967 C   0  0  0  0  0
    4.5793    1.0741    0.5379 C   0  0  0  0  0
    3.4732    1.8962    1.2656 C   0  0  0  0  0
    2.0870    1.2299    1.5753 C   0  0  0  0  0
    1.1343    2.2407    2.3790 C   0  0  0  0  0
    1.2696    3.7019    1.9999 C   0  0  0  0  0
    2.2622    4.0409    1.1061 C   0  0  0  0  0
    2.6216    5.3228    0.7315 C   0  0  0  0  0
    1.9048    6.3773    1.2277 C   0  0  0  0  0
    0.8602    6.1046    2.1247 C   0  0  0  0  0
    0.5508    4.7737    2.5211 C   0  0  0  0  0
    2.1980    7.6610    0.8947 O   0  0  0  0  0
    3.7281    5.3235   -0.1088 O   0  0  0  0  0
    4.0964    2.2839    2.5127 O   0  0  0  0  0
    7.8665    1.1913   -3.2268 N   0  0  0  0  0
    8.0945   -0.1734   -3.2826 C   0  0  0  0  0
    8.9802   -0.4508   -4.3008 C   0  0  0  0  0
    9.3223    0.7757   -4.8986 C   0  0  0  0  0
    8.6335    1.7625   -4.2272 C   0  0  0  0  0
    0.5149   -3.3438   -0.1945 H   0  0  0  0  0
   -0.9489   -2.9824   -1.2120 H   0  0  0  0  0
    0.4934   -1.7357   -2.8561 H   0  0  0  0  0
    1.9578   -2.1084   -1.8453 H   0  0  0  0  0
   -0.5934   -0.5364   -0.8959 H   0  0  0  0  0
    2.0707   -1.2092    0.4473 H   0  0  0  0  0
    0.5818   -0.9318    1.3564 H   0  0  0  0  0
    1.0210    1.1921   -1.6510 H   0  0  0  0  0
    2.6153    0.5929   -1.2885 H   0  0  0  0  0
    2.9540    2.8264   -1.8018 H   0  0  0  0  0
    1.4699    3.3531   -1.0661 H   0  0  0  0  0
    4.8647    4.1819    1.1490 H   0  0  0  0  0
    7.3184    3.8709   -3.1328 H   0  0  0  0  0
    6.3802    0.1059   -1.2081 H   0  0  0  0  0
    4.1519    0.2011    0.0375 H   0  0  0  0  0
    5.2923    0.6795    1.2745 H   0  0  0  0  0
    2.2639    0.3891    2.2606 H   0  0  0  0  0
    0.0866    1.9305    2.2804 H   0  0  0  0  0
    1.3902    2.1554    3.4434 H   0  0  0  0  0
    0.2864    6.9314    2.5370 H   0  0  0  0  0
   -0.2496    4.6065    3.2383 H   0  0  0  0  0
    2.9392    7.6122    0.2606 H   0  0  0  0  0
    3.5529    2.9564    2.9614 H   0  0  0  0  0
    7.6114   -0.8610   -2.6053 H   0  0  0  0  0
    9.3366   -1.4347   -4.5779 H   0  0  0  0  0
    9.9979    0.9313   -5.7302 H   0  0  0  0  0
    8.6455    2.8282   -4.4022 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 27  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
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 17 18  1  0  0  0
 17 28  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 20  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 25  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 26 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 57  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 32 33  2  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346165

>  <PubChem CID>
10433421

>  <Formula>
C27H27N3O3

>  <Molecular Weight>
441.531000

>  <IUPAC Name>


>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6=NC=C(C=C6CC3(C2CC7=C4C(=C(C=C7)O)O5)O)N8C=CC=C8

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C6=NC=C(C=C6C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)N8C=CC=C8

>  <InChI Std. ID>
InChI=1S/C27H27N3O3/c31-20-6-5-17-12-21-27(32)13-18-11-19(29-8-1-2-9-29)14-28-23(18)25-26(27,22(17)24(20)33-25)7-10-30(21)15-16-3-4-16/h1-2,5-6,8-9,11,14,16,21,25,31-32H,3-4,7,10,12-13,15H2/t21-,25+,26+,27-/m1/s1

>  <InChI Key>
AQPCHMHRVHPFAE-NVSKSXHLSA-N

