
 CHEMBL2147914

 55 59  0  0  0  0  0  0  0  0999 V2000
    1.4733    0.6930    0.8028 C   0  0  0  0  0
    2.4421    1.6869    0.3080 N   0  0  0  0  0
    3.0691    1.4599   -1.0204 C   0  0  0  0  0
    4.6898    1.5263   -1.0295 C   0  0  0  0  0
    5.5139    2.5532    0.0221 C   0  0  0  0  0
    6.6380    2.9719   -0.9537 C   0  0  0  0  0
    6.6198    4.3914   -1.2474 C   0  0  0  0  0
    5.4913    5.1956   -0.9957 C   0  0  0  0  0
    4.1218    4.5050   -0.6212 C   0  0  0  0  0
    4.3237    3.4428    0.5448 C   0  0  0  0  0
    3.4449    2.1880    1.2358 C   0  0  0  0  0
    4.1398    1.3487    2.4508 C   0  0  0  0  0
    5.5183    1.9548    2.6353 C   0  0  0  0  0
    6.1834    2.5317    1.4974 C   0  0  0  0  0
    7.1241    3.5799    1.8191 C   0  0  0  0  0
    7.4224    3.9423    3.1385 C   0  0  0  0  0
    6.8860    3.2238    4.1931 C   0  0  0  0  0
    5.9355    2.2408    3.9480 C   0  0  0  0  0
    8.1516    5.0520    3.4000 O   0  0  0  0  0
    4.5393    4.3502    1.6220 O   0  0  0  0  0
    5.6980    6.6098   -1.1314 C   0  0  0  0  0
    6.9821    7.1022   -1.5582 C   0  0  0  0  0
    7.2680    8.4757   -1.7114 C   0  0  0  0  0
    8.5462    8.8859   -2.1554 C   0  0  0  0  0
    9.5396    7.9345   -2.4556 C   0  0  0  0  0
    9.2590    6.5848   -2.2928 C   0  0  0  0  0
    8.0006    6.1906   -1.8455 C   0  0  0  0  0
    7.7927    4.8792   -1.6737 N   0  0  0  0  0
   10.7642    8.2985   -2.8914 O   0  0  0  0  0
    0.7616   -1.3137   -2.8410 Cl  0  0  0  0  0
    1.9544   -0.2090    1.2397 H   0  0  0  0  0
    0.7926    0.3821   -0.0196 H   0  0  0  0  0
    0.8378    1.1727    1.5784 H   0  0  0  0  0
    2.6513    2.2883   -1.6246 H   0  0  0  0  0
    2.6955    0.5621   -1.5512 H   0  0  0  0  0
    5.1536    0.5230   -0.9879 H   0  0  0  0  0
    4.7841    1.8536   -2.0950 H   0  0  0  0  0
    6.7440    2.4443   -1.9251 H   0  0  0  0  0
    7.6206    2.6768   -0.5245 H   0  0  0  0  0
    3.3348    5.2502   -0.3651 H   0  0  0  0  0
    3.8015    4.0238   -1.5549 H   0  0  0  0  0
    3.9755    1.2650    1.0305 H   0  0  0  0  0
    3.5347    1.5179    3.3624 H   0  0  0  0  0
    4.2834    0.1998    2.5456 H   0  0  0  0  0
    7.5216    4.2347    1.0634 H   0  0  0  0  0
    7.1086    3.5146    5.2131 H   0  0  0  0  0
    5.4236    1.8013    4.7933 H   0  0  0  0  0
    8.3397    5.7146    2.7160 H   0  0  0  0  0
    3.6430    4.5472    2.0095 H   0  0  0  0  0
    4.8877    7.2975   -0.9290 H   0  0  0  0  0
    6.5201    9.2242   -1.4935 H   0  0  0  0  0
    8.7717    9.9375   -2.2738 H   0  0  0  0  0
   10.0190    5.8437   -2.5158 H   0  0  0  0  0
   11.0160    9.2202   -3.0191 H   0  0  0  0  0
    1.7172   -1.5713   -1.8855 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
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 29 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2147914

>  <PubChem CID>
136230078

>  <Formula>
C24H25ClN2O3

>  <Molecular Weight>
424.925000

>  <IUPAC Name>
(1R,14S,15R)-25-methyl-4,25-diazahexacyclo[13.7.3.01,14.03,12.05,10.017,22]pentacosa-3(12),4,6,8,10,17(22),18,20-octaene-7,14,20-triol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCC23CC4=C(CC2(C1CC5=C3C=C(C=C5)O)O)C=C6C=CC(=CC6=N4)O.Cl

>  <Isomeric SMILES>
CN1CC[C@]23CC4=C(C[C@]2([C@H]1CC5=C3C=C(C=C5)O)O)C=C6C=CC(=CC6=N4)O.Cl

>  <InChI Std. ID>
InChI=1S/C24H24N2O3.ClH/c1-26-7-6-23-13-21-16(8-15-3-5-18(28)11-20(15)25-21)12-24(23,29)22(26)9-14-2-4-17(27)10-19(14)23;/h2-5,8,10-11,22,27-29H,6-7,9,12-13H2,1H3;1H/t22-,23-,24-;/m1./s1

>  <InChI Key>
DGHNSHLVCSYREX-AKEJJZJZSA-N

