
 CHEMBL298247

 85 90  0  0  0  0  0  0  0  0999 V2000
   -0.6886    8.1560    4.3359 C   0  0  0  0  0
   -0.9770    6.9397    3.6395 O   0  0  0  0  0
    0.0898    6.0771    3.7133 C   0  0  0  0  0
    0.8096    5.9020    2.5312 C   0  0  0  0  0
    2.0043    5.1892    2.5634 C   0  0  0  0  0
    2.3821    4.5166    3.7312 C   0  0  0  0  0
    1.5957    4.6128    4.8864 C   0  0  0  0  0
    0.4609    5.4352    4.9096 C   0  0  0  0  0
   -0.3690    5.6577    5.9763 O   0  0  0  0  0
    0.1691    5.4918    7.2810 C   0  0  0  0  0
    2.0253    3.9378    5.9986 O   0  0  0  0  0
    1.5959    2.5746    5.9596 C   0  0  0  0  0
    2.8999    5.1134    1.3864 C   0  0  0  0  0
    3.3295    3.9998    1.0837 O   0  0  0  0  0
    3.2596    6.2755    0.6978 N   0  0  0  0  0
    4.3321    6.1576   -0.2931 C   0  0  0  0  0
    4.2800    7.2553   -1.3612 C   0  0  0  0  0
    4.0821    8.5711   -0.8184 O   0  0  0  0  0
    2.9289    8.6764    0.0518 C   0  0  0  0  0
    3.0958    7.6446    1.2052 C   0  0  0  0  0
    1.6210    8.4100   -0.7574 C   0  0  0  0  0
    1.4521    9.3646   -1.9544 C   0  0  0  0  0
    0.2938    9.0412   -2.8114 N   0  0  0  0  0
   -1.0103    9.0812   -2.1336 C   0  0  0  0  0
   -1.4202   10.4914   -1.7114 C   0  0  0  0  0
   -1.4741   11.4390   -2.9246 C   0  0  0  0  0
   -0.1525   11.3503   -3.7238 C   0  0  0  0  0
    0.2620    9.8998   -4.0078 C   0  0  0  0  0
   -2.7121   11.1834   -3.8548 C   0  0  0  0  0
   -3.0820   12.5401   -4.4881 C   0  0  0  0  0
   -2.6401   13.4902   -3.4151 C   0  0  0  0  0
   -2.9995   14.8210   -3.2740 C   0  0  0  0  0
   -2.4428   15.5516   -2.2235 C   0  0  0  0  0
   -1.5299   14.9531   -1.3435 C   0  0  0  0  0
   -1.1645   13.6145   -1.4997 C   0  0  0  0  0
   -1.7316   12.8845   -2.5360 C   0  0  0  0  0
   -3.8442   10.6936   -3.1204 O   0  0  0  0  0
    2.9267   10.0774    0.7023 C   0  0  0  0  0
    4.0978   10.8576    0.7428 C   0  0  0  0  0
    4.1133   12.1189    1.3544 C   0  0  0  0  0
    2.9502   12.6252    1.9387 C   0  0  0  0  0
    1.7826   11.8626    1.9209 C   0  0  0  0  0
    1.7743   10.5998    1.3210 C   0  0  0  0  0
    2.8865   14.1718    2.7046 Cl  0  0  0  0  0
    5.6045   12.9918    1.3617 Cl  0  0  0  0  0
   -0.9931    8.9892    3.6951 H   0  0  0  0  0
    0.3760    8.2905    4.5691 H   0  0  0  0  0
   -1.2743    8.1958    5.2585 H   0  0  0  0  0
    0.4639    6.3741    1.6165 H   0  0  0  0  0
    3.2937    3.9227    3.7426 H   0  0  0  0  0
   -0.4865    6.0239    7.9775 H   0  0  0  0  0
    1.1684    5.9292    7.3756 H   0  0  0  0  0
    0.1575    4.4381    7.5732 H   0  0  0  0  0
    2.3521    1.9612    5.4607 H   0  0  0  0  0
    0.6217    2.4488    5.4726 H   0  0  0  0  0
    1.5013    2.2281    6.9937 H   0  0  0  0  0
    4.3136    5.1738   -0.7732 H   0  0  0  0  0
    5.2743    6.2345    0.2639 H   0  0  0  0  0
    5.2271    7.2706   -1.9111 H   0  0  0  0  0
    3.5006    7.0457   -2.1005 H   0  0  0  0  0
    4.0118    7.8581    1.7741 H   0  0  0  0  0
    2.2757    7.7329    1.9153 H   0  0  0  0  0
    0.7562    8.4711   -0.0901 H   0  0  0  0  0
    1.6111    7.3835   -1.1427 H   0  0  0  0  0
    2.3544    9.2938   -2.5740 H   0  0  0  0  0
    1.4029   10.3984   -1.5992 H   0  0  0  0  0
   -1.0231    8.4136   -1.2663 H   0  0  0  0  0
   -1.7684    8.6640   -2.8092 H   0  0  0  0  0
   -2.3818   10.4535   -1.1862 H   0  0  0  0  0
   -0.7084   10.8614   -0.9638 H   0  0  0  0  0
   -0.2330   11.8886   -4.6770 H   0  0  0  0  0
    0.6533   11.8517   -3.1716 H   0  0  0  0  0
   -0.4305    9.4567   -4.7342 H   0  0  0  0  0
    1.2390    9.8900   -4.5073 H   0  0  0  0  0
   -2.5130   10.4375   -4.6298 H   0  0  0  0  0
   -4.1546   12.6273   -4.6851 H   0  0  0  0  0
   -2.5057   12.7265   -5.3998 H   0  0  0  0  0
   -3.6948   15.2907   -3.9628 H   0  0  0  0  0
   -2.7102   16.5972   -2.0909 H   0  0  0  0  0
   -1.0949   15.5411   -0.5386 H   0  0  0  0  0
   -0.4391   13.1712   -0.8251 H   0  0  0  0  0
   -4.1065   11.3925   -2.4931 H   0  0  0  0  0
    5.0165   10.4803    0.2953 H   0  0  0  0  0
    0.8715   12.2429    2.3784 H   0  0  0  0  0
    0.8437   10.0367    1.3499 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  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
  9 10  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 12 54  1  0  0  0
 12 55  1  0  0  0
 12 56  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 57  1  0  0  0
 16 58  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 17 60  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 22  1  0  0  0
 21 63  1  0  0  0
 21 64  1  0  0  0
 22 23  1  0  0  0
 22 65  1  0  0  0
 22 66  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 36  1  0  0  0
 27 28  1  0  0  0
 27 71  1  0  0  0
 27 72  1  0  0  0
 28 73  1  0  0  0
 28 74  1  0  0  0
 29 30  1  0  0  0
 29 37  1  0  0  0
 29 75  1  0  0  0
 30 31  1  0  0  0
 30 76  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 78  1  0  0  0
 33 34  2  0  0  0
 33 79  1  0  0  0
 34 35  1  0  0  0
 34 80  1  0  0  0
 35 36  2  0  0  0
 35 81  1  0  0  0
 37 82  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 83  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 84  1  0  0  0
 43 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL298247

>  <PubChem CID>
44290659

>  <Formula>
C35H40Cl2N2O6

>  <Molecular Weight>
655.613000

>  <IUPAC Name>
[(2R)-2-(3,4-dichlorophenyl)-2-[2-[(2R)-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+/m1/s1

>  <InChI Key>
OXPHGFUXQGFKRJ-NQVJXQQZSA-N

