
 CHEMBL2016674

 50 56  0  0  0  0  0  0  0  0999 V2000
   -0.0627   -1.0831    3.1273 C   0  0  0  0  0
   -0.1705    0.4101    3.2396 C   0  0  0  0  0
    0.9652   -0.2038    2.4570 C   0  0  0  0  0
    1.0070   -0.1306    0.9600 C   0  0  0  0  0
    2.0357    0.8008    0.4933 N   0  0  0  0  0
    2.2887    0.6514   -0.9369 C   0  0  0  0  0
    2.4921    1.9693   -1.6772 C   0  0  0  0  0
    3.0829    3.1031   -0.8805 C   0  0  0  0  0
    4.5679    2.9017   -0.1421 C   0  0  0  0  0
    5.9779    3.2435   -0.3322 C   0  0  0  0  0
    6.1533    2.7877    1.1912 C   0  0  0  0  0
    4.5676    2.3673    1.8103 C   0  0  0  0  0
    3.2994    3.0516    0.4955 C   0  0  0  0  0
    1.8534    2.2130    0.8796 C   0  0  0  0  0
    0.4742    2.8215    0.4131 C   0  0  0  0  0
    0.7973    4.2750    0.4150 C   0  0  0  0  0
    2.1015    4.4267    0.0150 C   0  0  0  0  0
    2.9881    5.1186    1.0678 C   0  0  0  0  0
    2.5358    5.8474    2.1372 C   0  0  0  0  0
    1.1531    5.9253    2.2504 C   0  0  0  0  0
    0.2944    5.1285    1.4296 C   0  0  0  0  0
    3.3605    6.3609    3.0760 O   0  0  0  0  0
    4.4462    4.3576    1.1842 O   0  0  0  0  0
    4.0137    4.5396   -0.7387 N   0  0  0  0  0
    5.3300    4.4643   -0.8921 C   0  0  0  0  0
    6.6486    2.4077   -1.2375 O   0  0  0  0  0
    0.2416   -1.6373    4.0082 H   0  0  0  0  0
   -0.7885   -1.6000    2.5097 H   0  0  0  0  0
    0.0643    0.8687    4.1935 H   0  0  0  0  0
   -0.9817    0.8924    2.7072 H   0  0  0  0  0
    1.9568   -0.2087    2.8977 H   0  0  0  0  0
    0.0220    0.1129    0.5431 H   0  0  0  0  0
    1.2585   -1.1388    0.6054 H   0  0  0  0  0
    1.4833    0.1049   -1.4450 H   0  0  0  0  0
    3.1886    0.0344   -1.0500 H   0  0  0  0  0
    3.1538    1.7767   -2.5318 H   0  0  0  0  0
    1.5518    2.2992   -2.1325 H   0  0  0  0  0
    4.6592    1.7554    0.0067 H   0  0  0  0  0
    6.5756    3.5879    1.8111 H   0  0  0  0  0
    6.7851    1.8970    1.2869 H   0  0  0  0  0
    4.4538    1.2766    1.8885 H   0  0  0  0  0
    4.3789    2.8311    2.7883 H   0  0  0  0  0
    1.8462    2.2629    1.9796 H   0  0  0  0  0
    0.1479    2.5012   -0.5787 H   0  0  0  0  0
   -0.3250    2.5717    1.1180 H   0  0  0  0  0
    0.7208    6.4832    3.0783 H   0  0  0  0  0
   -0.7460    5.0311    1.7401 H   0  0  0  0  0
    4.2592    6.1060    2.7922 H   0  0  0  0  0
    5.9043    5.2137   -1.4545 H   0  0  0  0  0
    6.1278    2.3459   -2.0575 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 26  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
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 24 25  2  0  0  0
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 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2016674

>  <PubChem CID>
70683236

>  <Formula>
C21H24N2O3

>  <Molecular Weight>
352.434000

>  <IUPAC Name>


>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C6(CCC3(C2CC7=C4C(=C(C=C7)O)O5)N=C6)O

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5[C@]6(CC[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)N=C6)O

>  <InChI Std. ID>
InChI=1S/C21H24N2O3/c24-14-4-3-13-9-15-21-6-5-19(25,11-22-21)18-20(21,16(13)17(14)26-18)7-8-23(15)10-12-1-2-12/h3-4,11-12,15,18,24-25H,1-2,5-10H2/t15-,18+,19-,20+,21-/m1/s1

>  <InChI Key>
BCCHLIMVXZLMOY-VHQPJYBDSA-N

