
 CHEMBL1275709

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.8054   -0.1802   -1.3905 C   0  0  0  0  0
    2.0348    0.1608    0.0177 N   0  0  0  0  0
    2.6471   -0.9856    0.6963 C   0  0  0  0  0
    2.8576    1.3761    0.1481 C   0  0  0  0  0
    2.1812    2.6372   -0.4022 C   0  0  0  0  0
    2.9909    3.7913    0.1838 C   0  0  0  0  0
    3.5962    3.2654    1.4971 C   0  0  0  0  0
    3.1325    1.8032    1.5985 C   0  0  0  0  0
    5.0934    3.4484    1.5384 C   0  0  0  0  0
    6.0658    2.5819    1.0738 C   0  0  0  0  0
    7.2947    3.1377    1.3029 N   0  0  0  0  0
    7.1559    4.3670    1.9009 C   0  0  0  0  0
    5.7885    4.5931    2.0584 C   0  0  0  0  0
    5.3745    5.8072    2.6481 C   0  0  0  0  0
    6.3374    6.7413    3.0598 C   0  0  0  0  0
    7.6990    6.4763    2.8898 C   0  0  0  0  0
    8.1339    5.2829    2.3057 C   0  0  0  0  0
    5.9192    7.9752    3.6580 C   0  0  0  0  0
    5.5868    8.9765    4.1414 N   0  0  0  0  0
    1.2425    0.6054   -1.9042 H   0  0  0  0  0
    1.1966   -1.0880   -1.4734 H   0  0  0  0  0
    2.7441   -0.3477   -1.9313 H   0  0  0  0  0
    2.0404   -1.8878    0.5563 H   0  0  0  0  0
    2.6956   -0.8257    1.7782 H   0  0  0  0  0
    3.6580   -1.1917    0.3264 H   0  0  0  0  0
    3.8144    1.2303   -0.3717 H   0  0  0  0  0
    1.1412    2.7041   -0.0576 H   0  0  0  0  0
    2.1763    2.6765   -1.4959 H   0  0  0  0  0
    3.7642    4.1035   -0.5285 H   0  0  0  0  0
    2.3482    4.6607    0.3619 H   0  0  0  0  0
    3.1667    3.8143    2.3453 H   0  0  0  0  0
    3.8572    1.1564    2.1036 H   0  0  0  0  0
    2.2000    1.7645    2.1786 H   0  0  0  0  0
    5.9916    1.6113    0.6027 H   0  0  0  0  0
    8.1796    2.7116    1.0640 H   0  0  0  0  0
    4.3148    6.0128    2.7791 H   0  0  0  0  0
    8.4420    7.2046    3.2123 H   0  0  0  0  0
    9.1916    5.0806    2.1730 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
 18 19  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1275709

>  <PubChem CID>
49836386

>  <Formula>
C16H19N3

>  <Molecular Weight>
253.349000

>  <IUPAC Name>
3-[(1S,3R)-3-(dimethylamino)cyclopentyl]-1H-indole-5-carbonitrile

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C)C1CCC(C1)C2=CNC3=C2C=C(C=C3)C#N

>  <Isomeric SMILES>
CN(C)[C@@H]1CC[C@@H](C1)C2=CNC3=C2C=C(C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C16H19N3/c1-19(2)13-5-4-12(8-13)15-10-18-16-6-3-11(9-17)7-14(15)16/h3,6-7,10,12-13,18H,4-5,8H2,1-2H3/t12-,13+/m0/s1

>  <InChI Key>
CMJSIPQFDNXSOL-QWHCGFSZSA-N

