
 CHEMBL2147918

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.3347    1.3024    0.0151 C   0  0  0  0  0
    2.5489    2.0235   -0.4032 N   0  0  0  0  0
    3.5186    1.1894   -1.2068 C   0  0  0  0  0
    4.9268    1.1162   -0.5474 C   0  0  0  0  0
    5.4934    2.5479   -0.1264 C   0  0  0  0  0
    6.5058    2.9425   -1.2746 C   0  0  0  0  0
    6.5842    4.4142   -1.5377 C   0  0  0  0  0
    5.3791    5.1291   -1.6323 C   0  0  0  0  0
    4.0860    4.3886   -1.3395 C   0  0  0  0  0
    4.3481    3.6563    0.0149 C   0  0  0  0  0
    3.1572    2.8843    0.6599 C   0  0  0  0  0
    3.5524    2.6969    2.2087 C   0  0  0  0  0
    5.0931    2.4251    2.4340 C   0  0  0  0  0
    6.0265    2.3854    1.3259 C   0  0  0  0  0
    7.3962    2.2196    1.6027 C   0  0  0  0  0
    7.8444    2.0793    2.9248 C   0  0  0  0  0
    6.9329    2.1134    3.9833 C   0  0  0  0  0
    5.5709    2.2916    3.7417 C   0  0  0  0  0
    9.1569    1.9139    3.1882 O   0  0  0  0  0
    4.7741    4.6903    0.8952 O   0  0  0  0  0
    5.4162    6.5045   -1.8811 C   0  0  0  0  0
    6.6531    7.1392   -2.0599 C   0  0  0  0  0
    6.7277    8.5134   -2.3217 C   0  0  0  0  0
    7.9714    9.1265   -2.4966 C   0  0  0  0  0
    9.1556    8.3816   -2.4117 C   0  0  0  0  0
    9.0835    6.9973   -2.1434 C   0  0  0  0  0
    7.8412    6.3777   -1.9676 C   0  0  0  0  0
    7.7775    5.0429   -1.7061 N   0  0  0  0  0
   10.3395    9.0256   -2.5927 O   0  0  0  0  0
   11.5839    8.4300   -2.5494 C   0  0  0  0  0
    2.0182   -0.8337    3.5214 Cl  0  0  0  0  0
    1.5879    0.4893    0.7287 H   0  0  0  0  0
    0.8314    0.8621   -0.8717 H   0  0  0  0  0
    0.6238    2.0053    0.4990 H   0  0  0  0  0
    3.6086    1.6090   -2.2250 H   0  0  0  0  0
    3.1408    0.1529   -1.3529 H   0  0  0  0  0
    4.7823    0.4748    0.3524 H   0  0  0  0  0
    5.6540    0.5216   -1.1429 H   0  0  0  0  0
    6.0534    2.5900   -2.2292 H   0  0  0  0  0
    7.4839    2.4253   -1.2341 H   0  0  0  0  0
    3.2357    5.1003   -1.2591 H   0  0  0  0  0
    3.8619    3.6997   -2.1679 H   0  0  0  0  0
    3.4322    1.9092    1.0155 H   0  0  0  0  0
    3.3802    3.6832    2.6923 H   0  0  0  0  0
    2.8857    2.0357    2.8579 H   0  0  0  0  0
    8.1235    2.1901    0.8078 H   0  0  0  0  0
    7.2854    2.0102    5.0018 H   0  0  0  0  0
    4.8830    2.3333    4.5771 H   0  0  0  0  0
    9.8194    1.8869    2.4833 H   0  0  0  0  0
    4.0061    5.3046    1.0413 H   0  0  0  0  0
    4.4945    7.0731   -1.9294 H   0  0  0  0  0
    5.8257    9.1095   -2.3922 H   0  0  0  0  0
    8.0173   10.1890   -2.7007 H   0  0  0  0  0
    9.9823    6.3990   -2.0706 H   0  0  0  0  0
   12.3599    9.2008   -2.7340 H   0  0  0  0  0
   11.6657    7.6521   -3.3384 H   0  0  0  0  0
   11.7626    7.9826   -1.5486 H   0  0  0  0  0
    2.4371   -1.4517    2.3662 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  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 39  1  0  0  0
  6 40  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 41  1  0  0  0
  9 42  1  0  0  0
 10 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  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 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 21 22  2  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 27  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2147918

>  <PubChem CID>
71458320

>  <Formula>
C25H27ClN2O3

>  <Molecular Weight>
438.952000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H26N2O3.ClH/c1-27-8-7-24-14-22-17(9-16-4-6-19(30-2)12-21(16)26-22)13-25(24,29)23(27)10-15-3-5-18(28)11-20(15)24;/h3-6,9,11-12,23,28-29H,7-8,10,13-14H2,1-2H3;1H/t23-,24-,25-;/m1./s1

>  <InChI Key>
BNYFJZUEAYEQLE-RFCMRFBMSA-N

