
 CHEMBL33172

 46 49  0  0  0  0  0  0  0  0999 V2000
    1.1786    1.9182   -3.9791 C   0  0  0  0  0
    0.0779    1.4010   -4.9229 C   0  0  0  0  0
    0.6950   -0.0150   -4.7808 C   0  0  0  0  0
    2.0186    0.6938   -4.3843 C   0  0  0  0  0
    0.0451   -0.9600   -3.7238 C   0  0  0  0  0
    0.1999   -0.8610   -2.5051 O   0  0  0  0  0
   -0.7377   -1.9545   -4.2782 N   0  0  0  0  0
   -1.3151   -3.0205   -3.4817 C   0  0  0  0  0
   -2.7980   -3.2658   -3.7841 C   0  0  0  0  0
   -3.0416   -3.8572   -5.1478 C   0  0  0  0  0
   -3.1633   -5.2051   -5.4937 C   0  0  0  0  0
   -3.3733   -5.2335   -6.8583 N   0  0  0  0  0
   -3.4478   -3.9726   -7.3910 C   0  0  0  0  0
   -3.2470   -3.0819   -6.3430 C   0  0  0  0  0
   -3.2819   -1.6986   -6.6238 C   0  0  0  0  0
   -3.5074   -1.2753   -7.9371 C   0  0  0  0  0
   -3.7049   -2.1902   -8.9664 C   0  0  0  0  0
   -3.6793   -3.5645   -8.7106 C   0  0  0  0  0
   -3.5349    0.4125   -8.2851 Cl  0  0  0  0  0
   -3.1053   -6.4570   -4.7166 C   0  0  0  0  0
   -3.9007   -7.5568   -5.0790 C   0  0  0  0  0
   -3.8343   -8.7650   -4.3746 C   0  0  0  0  0
   -2.9780   -8.8887   -3.2842 C   0  0  0  0  0
   -2.1914   -7.8079   -2.9013 C   0  0  0  0  0
   -2.2535   -6.6066   -3.6162 C   0  0  0  0  0
    1.6045    2.8916   -4.2340 H   0  0  0  0  0
    0.8869    1.9228   -2.9224 H   0  0  0  0  0
    0.1389    1.8054   -5.9408 H   0  0  0  0  0
   -0.9457    1.5197   -4.5577 H   0  0  0  0  0
    0.7934   -0.5187   -5.7526 H   0  0  0  0  0
    2.5946    0.2325   -3.5775 H   0  0  0  0  0
    2.6885    0.8772   -5.2323 H   0  0  0  0  0
   -0.7447   -2.0647   -5.2850 H   0  0  0  0  0
   -1.2048   -2.7918   -2.4169 H   0  0  0  0  0
   -0.7086   -3.9064   -3.6913 H   0  0  0  0  0
   -3.3498   -2.3222   -3.6931 H   0  0  0  0  0
   -3.2167   -3.9323   -3.0222 H   0  0  0  0  0
   -3.4687   -6.0802   -7.4005 H   0  0  0  0  0
   -3.1417   -0.9718   -5.8293 H   0  0  0  0  0
   -3.8838   -1.8420   -9.9805 H   0  0  0  0  0
   -3.8386   -4.2820   -9.5087 H   0  0  0  0  0
   -4.5989   -7.4912   -5.9094 H   0  0  0  0  0
   -4.4517   -9.6054   -4.6763 H   0  0  0  0  0
   -2.9244   -9.8238   -2.7332 H   0  0  0  0  0
   -1.5235   -7.8955   -2.0484 H   0  0  0  0  0
   -1.6063   -5.8017   -3.2952 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL33172

>  <PubChem CID>
44281239

>  <Formula>
C21H21ClN2O

>  <Molecular Weight>
352.862000

>  <IUPAC Name>
N-[2-(5-chloro-2-phenyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1CC(C1)C(=O)NCCC2=C(NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CC(C1)C(=O)NCCC2=C(NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H21ClN2O/c22-16-9-10-19-18(13-16)17(11-12-23-21(25)15-7-4-8-15)20(24-19)14-5-2-1-3-6-14/h1-3,5-6,9-10,13,15,24H,4,7-8,11-12H2,(H,23,25)

>  <InChI Key>
CKYSLUASXGFTIX-UHFFFAOYSA-N

