
 CHEMBL331202

 67 71  0  0  0  0  0  0  0  0999 V2000
   11.5571    2.5647    2.0413 C   0  0  0  0  0
   10.5107    1.7247    1.4919 N   0  0  0  0  0
   10.6619    0.3921    1.1725 C   0  0  0  0  0
   11.7953   -0.4384    1.2273 C   0  0  0  0  0
   11.6633   -1.7737    0.8458 C   0  0  0  0  0
   10.4363   -2.2713    0.4312 C   0  0  0  0  0
    9.3122   -1.4388    0.3785 C   0  0  0  0  0
    9.4146   -0.0752    0.7401 C   0  0  0  0  0
    8.5061    1.0381    0.7566 C   0  0  0  0  0
    9.2363    2.1506    1.1870 C   0  0  0  0  0
    8.8194    3.5879    1.3168 C   0  0  0  0  0
    8.3689    3.7569    2.6580 O   0  0  0  0  0
    7.9560    5.0123    3.0151 C   0  0  0  0  0
    7.9128    6.1320    2.1806 C   0  0  0  0  0
    7.4860    7.3672    2.6813 C   0  0  0  0  0
    7.0980    7.4824    4.0137 C   0  0  0  0  0
    7.1269    6.3707    4.8514 C   0  0  0  0  0
    7.5549    5.1388    4.3487 C   0  0  0  0  0
    6.5828    9.0051    4.6265 Cl  0  0  0  0  0
    7.0921    1.0902    0.3753 C   0  0  0  0  0
    6.4394    2.1356    0.4313 O   0  0  0  0  0
    6.3301   -0.1211   -0.1558 C   0  0  0  0  0
    6.6294   -0.5504   -1.2674 O   0  0  0  0  0
    5.2418   -0.6033    0.6064 N   0  0  0  0  0
    4.1544   -1.1536   -0.2019 C   0  0  0  0  0
    3.0164   -1.7790    0.6003 C   0  0  0  0  0
    2.5328   -0.8506    1.7354 C   0  0  0  0  0
    3.7790   -0.6738    2.6308 C   0  0  0  0  0
    4.8859    0.0508    1.8693 C   0  0  0  0  0
    1.9948    0.4502    1.2639 N   0  0  0  0  0
    0.9365    0.3700    0.2446 C   0  0  0  0  0
   -0.4171   -0.0757    0.7978 C   0  0  0  0  0
   -0.8636    0.8262    1.9438 C   0  0  0  0  0
    0.2379    0.9635    2.9891 C   0  0  0  0  0
    1.5638    1.3632    2.3388 C   0  0  0  0  0
   11.1241    3.2441    2.7795 H   0  0  0  0  0
   12.0086    3.1243    1.2181 H   0  0  0  0  0
   12.3083    1.9498    2.5404 H   0  0  0  0  0
   12.7620   -0.0617    1.5458 H   0  0  0  0  0
   12.5314   -2.4280    0.8705 H   0  0  0  0  0
   10.3465   -3.3127    0.1321 H   0  0  0  0  0
    8.3750   -1.8637    0.0314 H   0  0  0  0  0
    8.0317    3.8359    0.5996 H   0  0  0  0  0
    9.6745    4.2451    1.1147 H   0  0  0  0  0
    8.1984    6.0822    1.1350 H   0  0  0  0  0
    7.4580    8.2326    2.0240 H   0  0  0  0  0
    6.8203    6.4533    5.8900 H   0  0  0  0  0
    7.5759    4.2698    5.0019 H   0  0  0  0  0
    4.5687   -1.9035   -0.8863 H   0  0  0  0  0
    3.7703   -0.3375   -0.8266 H   0  0  0  0  0
    2.1970   -2.0680   -0.0661 H   0  0  0  0  0
    3.3728   -2.7206    1.0405 H   0  0  0  0  0
    1.7665   -1.3890    2.3057 H   0  0  0  0  0
    3.5449   -0.1434    3.5589 H   0  0  0  0  0
    4.1430   -1.6616    2.9456 H   0  0  0  0  0
    4.5798    1.0791    1.6528 H   0  0  0  0  0
    5.7853    0.1007    2.4934 H   0  0  0  0  0
    1.2258   -0.2657   -0.5973 H   0  0  0  0  0
    0.8217    1.3677   -0.2017 H   0  0  0  0  0
   -1.1667   -0.0460   -0.0015 H   0  0  0  0  0
   -0.3597   -1.1145    1.1434 H   0  0  0  0  0
   -1.1102    1.8196    1.5474 H   0  0  0  0  0
   -1.7754    0.4302    2.4039 H   0  0  0  0  0
   -0.0513    1.7209    3.7267 H   0  0  0  0  0
    0.3522    0.0192    3.5338 H   0  0  0  0  0
    1.4554    2.3679    1.9075 H   0  0  0  0  0
    2.3318    1.4844    3.1079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 10  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331202

>  <PubChem CID>
10625004

>  <Formula>
C28H32ClN3O3

>  <Molecular Weight>
494.032000

>  <IUPAC Name>
1-[2-[(4-chlorophenoxy)methyl]-1-methylindol-3-yl]-2-(4-piperidin-1-ylpiperidin-1-yl)ethane-1,2-dione

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=C1COC3=CC=C(C=C3)Cl)C(=O)C(=O)N4CCC(CC4)N5CCCCC5

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=C1COC3=CC=C(C=C3)Cl)C(=O)C(=O)N4CCC(CC4)N5CCCCC5

>  <InChI Std. ID>
InChI=1S/C28H32ClN3O3/c1-30-24-8-4-3-7-23(24)26(25(30)19-35-22-11-9-20(29)10-12-22)27(33)28(34)32-17-13-21(14-18-32)31-15-5-2-6-16-31/h3-4,7-12,21H,2,5-6,13-19H2,1H3

>  <InChI Key>
GMNSKOPBGHCMQS-UHFFFAOYSA-N

