
 CHEMBL3416882

 60 65  0  0  0  0  0  0  0  0999 V2000
   -2.3267    1.0288    0.5477 C   0  0  0  0  0
   -2.7567    2.3140    1.2462 C   0  0  0  0  0
   -1.7229    3.3500    0.8189 C   0  0  0  0  0
   -0.5055    2.5260    0.7498 N   0  0  0  0  0
   -0.8831    1.2627    0.1253 C   0  0  0  0  0
   -2.1317    4.0444   -0.4976 C   0  0  0  0  0
   -1.1181    4.9571   -1.0031 N   0  0  0  0  0
   -0.2144    4.6258   -1.9795 C   0  0  0  0  0
    0.6369    5.6974   -2.1798 C   0  0  0  0  0
    0.1388    6.7636   -1.3558 C   0  0  0  0  0
   -0.9434    6.2679   -0.6184 C   0  0  0  0  0
   -1.6424    7.0633    0.3065 C   0  0  0  0  0
   -1.2393    8.3922    0.4639 C   0  0  0  0  0
   -0.1777    8.9173   -0.2630 C   0  0  0  0  0
    0.5204    8.1118   -1.1697 C   0  0  0  0  0
   -2.0839    9.3988    1.5792 Cl  0  0  0  0  0
    1.7479    5.7689   -3.1292 C   0  0  0  0  0
    1.9716    6.8158   -3.7347 O   0  0  0  0  0
    2.5339    4.6110   -3.3453 N   0  0  0  0  0
    2.8604    3.7091   -2.2346 C   0  0  0  0  0
    3.4190    2.3679   -2.7105 C   0  0  0  0  0
    4.6052    2.5801   -3.6548 C   0  0  0  0  0
    4.1790    3.4667   -4.8253 C   0  0  0  0  0
    3.6034    4.7862   -4.3282 C   0  0  0  0  0
    5.2412    1.3000   -4.1040 C   0  0  0  0  0
    4.7659    0.3169   -4.9596 C   0  0  0  0  0
    5.5912   -0.7742   -5.2470 C   0  0  0  0  0
    6.8690   -0.8729   -4.6771 C   0  0  0  0  0
    7.3331    0.1153   -3.8090 C   0  0  0  0  0
    6.5055    1.1930   -3.5392 C   0  0  0  0  0
    6.7597    2.3570   -2.6596 C   0  0  0  0  0
    5.6668    3.2612   -2.9265 O   0  0  0  0  0
   -2.4195    0.1726    1.2239 H   0  0  0  0  0
   -2.9539    0.8362   -0.3298 H   0  0  0  0  0
   -2.7112    2.1658    2.3328 H   0  0  0  0  0
   -3.7841    2.5943    0.9932 H   0  0  0  0  0
   -1.5996    4.1081    1.6006 H   0  0  0  0  0
    0.2387    2.9942    0.2346 H   0  0  0  0  0
   -0.8118    1.3363   -0.9659 H   0  0  0  0  0
   -0.2262    0.4512    0.4515 H   0  0  0  0  0
   -3.0529    4.6217   -0.3548 H   0  0  0  0  0
   -2.3407    3.3171   -1.2916 H   0  0  0  0  0
   -0.2351    3.6515   -2.4507 H   0  0  0  0  0
   -2.4755    6.6682    0.8777 H   0  0  0  0  0
    0.1180    9.9554   -0.1360 H   0  0  0  0  0
    1.3476    8.5284   -1.7401 H   0  0  0  0  0
    1.9921    3.5172   -1.6042 H   0  0  0  0  0
    3.5875    4.2289   -1.5984 H   0  0  0  0  0
    3.7194    1.7836   -1.8320 H   0  0  0  0  0
    2.6269    1.8029   -3.2197 H   0  0  0  0  0
    5.0336    3.6834   -5.4785 H   0  0  0  0  0
    3.4261    2.9523   -5.4367 H   0  0  0  0  0
    4.3845    5.4036   -3.8666 H   0  0  0  0  0
    3.2176    5.3464   -5.1886 H   0  0  0  0  0
    3.7813    0.3891   -5.4106 H   0  0  0  0  0
    5.2448   -1.5521   -5.9236 H   0  0  0  0  0
    7.5024   -1.7240   -4.9159 H   0  0  0  0  0
    8.3218    0.0420   -3.3669 H   0  0  0  0  0
    6.7340    2.0784   -1.6021 H   0  0  0  0  0
    7.6960    2.8671   -2.8998 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 32  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 28  2  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3416882

>  <PubChem CID>
57978135

>  <Formula>
C26H28ClN3O2

>  <Molecular Weight>
449.979000

>  <IUPAC Name>
[6-chloro-1-[[(2S)-pyrrolidin-2-yl]methyl]indol-3-yl]-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylmethanone

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(NC1)CN2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <Isomeric SMILES>
C1C[C@H](NC1)CN2C=C(C3=C2C=C(C=C3)Cl)C(=O)N4CCC5(CC4)C6=CC=CC=C6CO5

>  <InChI Std. ID>
InChI=1S/C26H28ClN3O2/c27-19-7-8-21-22(16-30(24(21)14-19)15-20-5-3-11-28-20)25(31)29-12-9-26(10-13-29)23-6-2-1-4-18(23)17-32-26/h1-2,4,6-8,14,16,20,28H,3,5,9-13,15,17H2/t20-/m0/s1

>  <InChI Key>
WWLHNRQKBBNGPW-FQEVSTJZSA-N

