
 CHEMBL1934124

 62 67  0  0  0  0  0  0  0  0999 V2000
    4.2971    1.0293    5.6684 C   0  0  0  0  0
    5.7932    0.8405    5.8504 C   0  0  0  0  0
    6.5508    1.9919    5.3845 N   0  0  0  0  0
    7.0263    2.1472    4.0959 C   0  0  0  0  0
    7.6820    3.3780    4.0533 C   0  0  0  0  0
    8.2638    3.7956    2.8363 C   0  0  0  0  0
    8.1855    2.9792    1.6933 C   0  0  0  0  0
    7.5241    1.7509    1.7737 C   0  0  0  0  0
    6.9344    1.3171    2.9661 C   0  0  0  0  0
    8.8127    3.4362    0.3924 C   0  0  0  0  0
    9.9142    2.5781   -0.0842 N   0  0  0  0  0
   10.4044    3.0157   -1.4033 C   0  0  0  0  0
   11.1657    4.3444   -1.3630 C   0  0  0  0  0
   12.3313    4.3069   -0.3555 C   0  0  0  0  0
   11.8412    3.7645    1.0083 C   0  0  0  0  0
   11.0334    2.4731    0.8598 C   0  0  0  0  0
   13.5680    3.4947   -0.8673 C   0  0  0  0  0
   14.8194    4.1464   -0.2162 C   0  0  0  0  0
   14.3684    5.5677   -0.0432 C   0  0  0  0  0
   15.1517    6.6771    0.2414 C   0  0  0  0  0
   14.5234    7.9123    0.4131 C   0  0  0  0  0
   13.1301    8.0200    0.3150 C   0  0  0  0  0
   12.3460    6.8954    0.0497 C   0  0  0  0  0
   12.9732    5.6684   -0.1313 C   0  0  0  0  0
   15.9453    4.0151   -1.0784 O   0  0  0  0  0
   13.6889    3.5523   -2.3009 O   0  0  0  0  0
    7.5973    3.9630    5.3545 C   0  0  0  0  0
    8.0650    5.1743    5.9089 C   0  0  0  0  0
    7.8106    5.4659    7.2526 C   0  0  0  0  0
    7.0987    4.5721    8.0449 C   0  0  0  0  0
    6.6233    3.3668    7.5196 C   0  0  0  0  0
    6.8867    3.0799    6.1689 C   0  0  0  0  0
    3.7575    0.1439    6.0174 H   0  0  0  0  0
    4.0433    1.1912    4.6155 H   0  0  0  0  0
    3.9358    1.8943    6.2345 H   0  0  0  0  0
    6.1414   -0.0425    5.3044 H   0  0  0  0  0
    6.0374    0.6733    6.9046 H   0  0  0  0  0
    8.7761    4.7525    2.7950 H   0  0  0  0  0
    7.4719    1.1122    0.8934 H   0  0  0  0  0
    6.4253    0.3597    3.0014 H   0  0  0  0  0
    9.1286    4.4804    0.4976 H   0  0  0  0  0
    8.0102    3.4429   -0.3575 H   0  0  0  0  0
    9.5650    3.0945   -2.1053 H   0  0  0  0  0
   11.0537    2.2328   -1.8154 H   0  0  0  0  0
   11.5144    4.5983   -2.3712 H   0  0  0  0  0
   10.4621    5.1448   -1.1062 H   0  0  0  0  0
   12.6871    3.5760    1.6821 H   0  0  0  0  0
   11.2251    4.5185    1.5144 H   0  0  0  0  0
   11.6940    1.6664    0.5179 H   0  0  0  0  0
   10.6908    2.1401    1.8461 H   0  0  0  0  0
   13.5155    2.4305   -0.6173 H   0  0  0  0  0
   15.0386    3.7006    0.7598 H   0  0  0  0  0
   16.2295    6.5927    0.3407 H   0  0  0  0  0
   15.1168    8.7959    0.6353 H   0  0  0  0  0
   12.6537    8.9868    0.4599 H   0  0  0  0  0
   11.2662    6.9913    0.0038 H   0  0  0  0  0
   16.0253    4.8574   -1.5625 H   0  0  0  0  0
   14.6193    3.3135   -2.4841 H   0  0  0  0  0
    8.6197    5.8782    5.2960 H   0  0  0  0  0
    8.1719    6.3987    7.6777 H   0  0  0  0  0
    6.9077    4.8131    9.0881 H   0  0  0  0  0
    6.0662    2.6810    8.1495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  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 32  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
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 16 50  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 18 52  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1934124

>  <PubChem CID>
57403723

>  <Formula>
C28H30N2O2

>  <Molecular Weight>
426.560000

>  <IUPAC Name>
(1S,2R)-1'-[(9-ethylcarbazol-3-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1,2-diol

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)CN3CCC4(CC3)C(C(C5=CC=CC=C45)O)O)C6=CC=CC=C61

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)CN3CCC4(CC3)[C@H]([C@H](C5=CC=CC=C45)O)O)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C28H30N2O2/c1-2-30-24-10-6-4-7-20(24)22-17-19(11-12-25(22)30)18-29-15-13-28(14-16-29)23-9-5-3-8-21(23)26(31)27(28)32/h3-12,17,26-27,31-32H,2,13-16,18H2,1H3/t26-,27-/m0/s1

>  <InChI Key>
ARCLLIFCIKHDHP-SVBPBHIXSA-N

