
 spiropiperidine analogue, 36

 84 89  0  0  0  0  0  0  0  0999 V2000
   -4.9263   -0.1120    6.1249 C   0  0  0  0  0
   -4.4583    0.1794    4.7052 C   0  0  0  0  0
   -3.5871    1.4316    4.6288 C   0  0  0  0  0
   -2.4389    1.4890    5.6509 C   0  0  0  0  0
   -2.9063    1.0825    7.0597 C   0  0  0  0  0
   -3.7634   -0.1764    7.1054 C   0  0  0  0  0
   -1.1390    0.7799    5.1972 C   0  0  0  0  0
   -1.2558   -0.6561    4.9411 N   0  0  0  0  0
    0.0692   -1.2628    4.7176 C   0  0  0  0  0
   -0.0010   -2.7861    4.4759 C   0  0  0  0  0
   -0.3866   -3.5493    5.6519 N   0  0  0  0  0
   -1.7515   -3.7256    6.0093 C   0  0  0  0  0
   -1.7425   -4.2615    7.3676 N   0  0  0  0  0
   -0.3362   -4.5720    7.7980 C   0  0  0  0  0
    0.4869   -3.9195    6.6484 C   0  0  0  0  0
    1.7007   -3.7801    6.5967 O   0  0  0  0  0
   -0.0204   -6.0699    7.7210 C   0  0  0  0  0
    0.0564   -6.7869    9.0629 C   0  0  0  0  0
    0.9218   -6.0889   10.0361 N   0  0  0  0  0
    0.3442   -4.7535   10.3042 C   0  0  0  0  0
    0.1102   -3.8634    9.0816 C   0  0  0  0  0
    1.0033   -6.8821   11.3301 C   0  0  0  0  0
    1.5256   -8.3287   11.1660 C   0  0  0  0  0
    2.4953   -8.6409   10.1873 C   0  0  0  0  0
    2.9959   -9.9356   10.0424 C   0  0  0  0  0
    2.5589  -10.9497   10.8881 C   0  0  0  0  0
    1.6210  -10.6635   11.8798 C   0  0  0  0  0
    1.1089   -9.3677   12.0214 C   0  0  0  0  0
   -0.0399   -9.1289   13.2910 Cl  0  0  0  0  0
    1.8168   -6.1653   12.4261 C   0  0  0  0  0
    3.2260   -6.1126   12.3337 C   0  0  0  0  0
    4.0037   -5.5223   13.3339 C   0  0  0  0  0
    3.3916   -4.9378   14.4361 C   0  0  0  0  0
    2.0034   -4.9436   14.5353 C   0  0  0  0  0
    1.2198   -5.5527   13.5458 C   0  0  0  0  0
   -0.4939   -5.4802   13.7749 Cl  0  0  0  0  0
   -2.9536   -4.5055    7.9873 C   0  0  0  0  0
   -4.1843   -4.1383    7.3992 C   0  0  0  0  0
   -5.4273   -4.3764    8.0062 C   0  0  0  0  0
   -5.4877   -5.0041    9.2381 C   0  0  0  0  0
   -4.3049   -5.3740    9.8564 C   0  0  0  0  0
   -3.0716   -5.1155    9.2367 C   0  0  0  0  0
   -5.6278    0.6691    6.4439 H   0  0  0  0  0
   -5.4770   -1.0592    6.1430 H   0  0  0  0  0
   -5.3326    0.3103    4.0564 H   0  0  0  0  0
   -3.9198   -0.6884    4.3137 H   0  0  0  0  0
   -3.1991    1.5532    3.6108 H   0  0  0  0  0
   -4.2388    2.2983    4.8093 H   0  0  0  0  0
   -2.1520    2.5485    5.7250 H   0  0  0  0  0
   -2.0460    0.9672    7.7298 H   0  0  0  0  0
   -3.5023    1.9083    7.4713 H   0  0  0  0  0
   -3.1460   -1.0506    6.8921 H   0  0  0  0  0
   -4.1519   -0.3166    8.1205 H   0  0  0  0  0
   -0.3801    0.9541    5.9711 H   0  0  0  0  0
   -0.7772    1.2737    4.2858 H   0  0  0  0  0
   -1.8262   -0.7956    4.1088 H   0  0  0  0  0
    0.7166   -1.0698    5.5808 H   0  0  0  0  0
    0.5308   -0.7983    3.8378 H   0  0  0  0  0
    0.9953   -3.1271    4.1714 H   0  0  0  0  0
   -0.6936   -3.0266    3.6609 H   0  0  0  0  0
   -2.2608   -2.7654    5.9602 H   0  0  0  0  0
   -2.1996   -4.4293    5.2986 H   0  0  0  0  0
   -0.7506   -6.5874    7.0848 H   0  0  0  0  0
    0.9492   -6.2251    7.2270 H   0  0  0  0  0
   -0.9431   -6.9662    9.4721 H   0  0  0  0  0
    0.4480   -7.7834    8.8360 H   0  0  0  0  0
    1.0191   -4.1871   10.9573 H   0  0  0  0  0
   -0.5923   -4.8444   10.8619 H   0  0  0  0  0
   -0.6041   -3.0747    9.3528 H   0  0  0  0  0
    1.0563   -3.3311    8.9134 H   0  0  0  0  0
   -0.0362   -6.9829   11.6593 H   0  0  0  0  0
    2.8611   -7.8629    9.5176 H   0  0  0  0  0
    3.7294  -10.1514    9.2701 H   0  0  0  0  0
    2.9483  -11.9578   10.7828 H   0  0  0  0  0
    1.2930  -11.4583   12.5465 H   0  0  0  0  0
    3.7380   -6.5469   11.4780 H   0  0  0  0  0
    5.0878   -5.5222   13.2465 H   0  0  0  0  0
    3.9942   -4.4757   15.2130 H   0  0  0  0  0
    1.5319   -4.4694   15.3926 H   0  0  0  0  0
   -4.2220   -3.6358    6.4367 H   0  0  0  0  0
   -6.3405   -4.0644    7.5074 H   0  0  0  0  0
   -6.4442   -5.1965    9.7159 H   0  0  0  0  0
   -4.3263   -5.8629   10.8277 H   0  0  0  0  0
   -2.2013   -5.4164    9.7883 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 49  1  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  5 51  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  7  8  1  0  0  0
  7 54  1  0  0  0
  7 55  1  0  0  0
  8  9  1  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
  9 57  1  0  0  0
  9 58  1  0  0  0
 10 11  1  0  0  0
 10 59  1  0  0  0
 10 60  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 61  1  0  0  0
 12 62  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 17  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 63  1  0  0  0
 17 64  1  0  0  0
 18 19  1  0  0  0
 18 65  1  0  0  0
 18 66  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 20 68  1  0  0  0
 21 69  1  0  0  0
 21 70  1  0  0  0
 22 30  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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 25 26  2  0  0  0
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 26 27  1  0  0  0
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 27 28  2  0  0  0
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 28 29  1  0  0  0
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 30 35  1  0  0  0
 31 32  1  0  0  0
 31 76  1  0  0  0
 32 33  2  0  0  0
 32 77  1  0  0  0
 33 34  1  0  0  0
 33 78  1  0  0  0
 34 35  2  0  0  0
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 35 36  1  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 39 81  1  0  0  0
 40 41  1  0  0  0
 40 82  1  0  0  0
 41 42  2  0  0  0
 41 83  1  0  0  0
 42 84  1  0  0  0
M  END

>  <Chemical Name>
spiropiperidine analogue, 36

>  <PubChem CID>
25190595

>  <Formula>
C35H42Cl2N4O

>  <Molecular Weight>
605.648000

>  <IUPAC Name>
8-[bis(2-chlorophenyl)methyl]-3-[2-(cyclohexylmethylamino)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
8.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCC(CC1)CNCCN2CN(C3(C2=O)CCN(CC3)C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CCC(CC1)CNCCN2CN(C3(C2=O)CCN(CC3)C(C4=CC=CC=C4Cl)C5=CC=CC=C5Cl)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C35H42Cl2N4O/c36-31-17-9-7-15-29(31)33(30-16-8-10-18-32(30)37)39-22-19-35(20-23-39)34(42)40(26-41(35)28-13-5-2-6-14-28)24-21-38-25-27-11-3-1-4-12-27/h2,5-10,13-18,27,33,38H,1,3-4,11-12,19-26H2

>  <InChI Key>
AQGQQVZAISJFLE-UHFFFAOYSA-N

