
 CHEMBL295615

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.1019    2.0557   -2.2161 C   0  0  0  0  0
    1.4938    2.3699   -2.2840 O   0  0  0  0  0
    2.0379    2.4584   -1.0267 C   0  0  0  0  0
    2.2508    3.7455   -0.5367 C   0  0  0  0  0
    2.8250    3.9032    0.7210 C   0  0  0  0  0
    3.1799    2.7820    1.4803 C   0  0  0  0  0
    2.9583    1.4860    0.9941 C   0  0  0  0  0
    2.3888    1.3148   -0.2816 C   0  0  0  0  0
    2.1704    0.1184   -0.9170 O   0  0  0  0  0
    1.8160   -0.9869   -0.0967 C   0  0  0  0  0
    3.4205    0.3983    1.6875 O   0  0  0  0  0
    3.0841    0.3496    3.0745 C   0  0  0  0  0
    2.9310    5.2394    1.3427 C   0  0  0  0  0
    2.5724    5.3467    2.5145 O   0  0  0  0  0
    3.3242    6.3217    0.5665 N   0  0  0  0  0
    4.4149    6.2503   -0.4057 C   0  0  0  0  0
    4.2926    7.3597   -1.4530 C   0  0  0  0  0
    4.0748    8.6570   -0.8749 O   0  0  0  0  0
    2.9390    8.7305    0.0288 C   0  0  0  0  0
    3.1324    7.6547    1.1367 C   0  0  0  0  0
    1.6072    8.4793   -0.7410 C   0  0  0  0  0
    1.4275    9.3954   -1.9628 C   0  0  0  0  0
    0.2006    9.1004   -2.7315 N   0  0  0  0  0
   -0.0800   10.1582   -3.7217 C   0  0  0  0  0
    0.9146   10.1781   -4.8865 C   0  0  0  0  0
    0.9845    8.8134   -5.5988 C   0  0  0  0  0
    1.1905    7.6859   -4.5614 C   0  0  0  0  0
    0.2015    7.7906   -3.3969 C   0  0  0  0  0
   -0.2615    8.5176   -6.5051 C   0  0  0  0  0
    0.2278    7.6022   -7.6466 C   0  0  0  0  0
    1.6535    8.0477   -7.7833 C   0  0  0  0  0
    2.5076    7.8096   -8.8482 C   0  0  0  0  0
    3.8180    8.2823   -8.7672 C   0  0  0  0  0
    4.2589    8.9694   -7.6274 C   0  0  0  0  0
    3.3955    9.1929   -6.5527 C   0  0  0  0  0
    2.0884    8.7326   -6.6398 C   0  0  0  0  0
   -0.8096    9.7150   -7.0747 O   0  0  0  0  0
    2.9145   10.1219    0.6904 C   0  0  0  0  0
    1.9545   10.4312    1.6765 C   0  0  0  0  0
    1.9116   11.6918    2.2853 C   0  0  0  0  0
    2.8303   12.6740    1.9134 C   0  0  0  0  0
    3.7851   12.3888    0.9358 C   0  0  0  0  0
    3.8269   11.1270    0.3316 C   0  0  0  0  0
    2.8393   14.2514    2.6166 Cl  0  0  0  0  0
    0.6976   11.9622    3.4854 Cl  0  0  0  0  0
   -0.4417    2.8104   -2.7935 H   0  0  0  0  0
   -0.3054    2.0469   -1.1975 H   0  0  0  0  0
   -0.0644    1.0794   -2.6803 H   0  0  0  0  0
    1.9411    4.6029   -1.1249 H   0  0  0  0  0
    3.6530    2.9482    2.4439 H   0  0  0  0  0
    1.3002   -1.7153   -0.7308 H   0  0  0  0  0
    1.1246   -0.7037    0.7043 H   0  0  0  0  0
    2.7092   -1.4788    0.2983 H   0  0  0  0  0
    2.1144   -0.1425    3.1956 H   0  0  0  0  0
    3.0599    1.3184    3.5793 H   0  0  0  0  0
    3.8415   -0.2608    3.5764 H   0  0  0  0  0
    4.4696    5.2704   -0.8859 H   0  0  0  0  0
    5.3423    6.3811    0.1640 H   0  0  0  0  0
    5.2174    7.4146   -2.0368 H   0  0  0  0  0
    3.4882    7.1381   -2.1605 H   0  0  0  0  0
    4.0267    7.8711    1.7367 H   0  0  0  0  0
    2.2755    7.6377    1.8198 H   0  0  0  0  0
    0.7441    8.5921   -0.0730 H   0  0  0  0  0
    1.5890    7.4366   -1.0696 H   0  0  0  0  0
    2.3157    9.3495   -2.6004 H   0  0  0  0  0
    1.3602   10.4269   -1.5959 H   0  0  0  0  0
   -0.0899   11.1384   -3.2292 H   0  0  0  0  0
   -1.0978   10.0193   -4.1080 H   0  0  0  0  0
    0.6482   10.9824   -5.5822 H   0  0  0  0  0
    1.9021   10.4594   -4.5013 H   0  0  0  0  0
    1.0850    6.6974   -5.0266 H   0  0  0  0  0
    2.2157    7.7169   -4.1713 H   0  0  0  0  0
   -0.8141    7.5921   -3.7615 H   0  0  0  0  0
    0.3889    6.9802   -2.6857 H   0  0  0  0  0
   -1.0821    8.0445   -5.9585 H   0  0  0  0  0
   -0.3326    7.7588   -8.5729 H   0  0  0  0  0
    0.2019    6.5478   -7.3535 H   0  0  0  0  0
    2.1716    7.2674   -9.7267 H   0  0  0  0  0
    4.5064    8.1109   -9.5913 H   0  0  0  0  0
    5.2858    9.3240   -7.5773 H   0  0  0  0  0
    3.7571    9.7084   -5.6685 H   0  0  0  0  0
   -0.1190   10.1097   -7.6388 H   0  0  0  0  0
    1.2204    9.6859    1.9797 H   0  0  0  0  0
    4.5048   13.1470    0.6356 H   0  0  0  0  0
    4.5846   10.9421   -0.4285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
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  1 48  1  0  0  0
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  3  4  2  0  0  0
  4  5  1  0  0  0
  4 49  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 50  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL295615

>  <PubChem CID>
11498370

>  <Formula>
C35H40Cl2N2O6

>  <Molecular Weight>
655.613000

>  <IUPAC Name>
[(2R)-2-(3,4-dichlorophenyl)-2-[2-[(2S)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]ethyl]morpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOC(C2)(CCN3CCC4(CC3)C(CC5=CC=CC=C45)O)C6=CC(=C(C=C6)Cl)Cl

>  <Isomeric SMILES>
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCO[C@](C2)(CCN3CCC4(CC3)[C@H](CC5=CC=CC=C45)O)C6=CC(=C(C=C6)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C35H40Cl2N2O6/c1-42-29-18-24(19-30(43-2)32(29)44-3)33(41)39-16-17-45-35(22-39,25-8-9-27(36)28(37)21-25)12-15-38-13-10-34(11-14-38)26-7-5-4-6-23(26)20-31(34)40/h4-9,18-19,21,31,40H,10-17,20,22H2,1-3H3/t31-,35-/m0/s1

>  <InChI Key>
OXPHGFUXQGFKRJ-ZJJOJAIXSA-N

