
 CHEMBL316039

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.0311   -0.0034   -1.8466 C   0  0  0  0  0
    2.3852   -1.3980   -1.6449 C   0  0  0  0  0
    0.9365   -1.3772   -1.2424 C   0  0  0  0  0
    0.3003   -0.1655   -1.0634 C   0  0  0  0  0
   -1.0807   -0.0538   -1.0111 C   0  0  0  0  0
   -1.8916   -1.1628   -0.9602 C   0  0  0  0  0
   -1.2624   -2.4138   -1.0102 C   0  0  0  0  0
    0.1367   -2.5220   -1.1758 C   0  0  0  0  0
   -1.4309    1.2809   -1.1606 N   0  0  0  0  0
   -0.2989    2.0742   -1.3877 C   0  0  0  0  0
   -0.3140    3.2479   -1.7160 O   0  0  0  0  0
    0.9438    1.1976   -1.0760 C   0  0  0  0  0
    2.0366    1.1412   -2.1441 C   0  0  0  0  0
    1.4393    1.5214    0.3591 C   0  0  0  0  0
    2.1507    2.8728    0.4907 C   0  0  0  0  0
    2.5177    3.2120    1.9414 C   0  0  0  0  0
    3.5843    2.3062    2.5787 C   0  0  0  0  0
    4.8525    2.2177    1.8360 N   0  0  0  0  0
    5.7727    1.2563    2.5142 C   0  0  0  0  0
    7.0785    0.9705    1.7230 C   0  0  0  0  0
    7.6096    2.2384    1.1795 C   0  0  0  0  0
    6.8602    3.3869    1.1443 C   0  0  0  0  0
    5.4881    3.5494    1.6742 C   0  0  0  0  0
    7.6517    4.3162    0.5372 N   0  0  0  0  0
    8.8400    3.6943    0.2477 C   0  0  0  0  0
    8.8442    2.4337    0.6295 N   0  0  0  0  0
    3.6049    0.2493   -0.9462 H   0  0  0  0  0
    3.7707   -0.0652   -2.6544 H   0  0  0  0  0
    2.9659   -1.9645   -0.9078 H   0  0  0  0  0
    2.4550   -1.9377   -2.5982 H   0  0  0  0  0
   -2.9709   -1.0826   -0.9151 H   0  0  0  0  0
   -1.8653   -3.3189   -0.9769 H   0  0  0  0  0
    0.5820   -3.5075   -1.2947 H   0  0  0  0  0
   -2.3688    1.6251   -1.2980 H   0  0  0  0  0
    1.5932    0.9792   -3.1363 H   0  0  0  0  0
    2.5732    2.0937   -2.2116 H   0  0  0  0  0
    2.1053    0.7253    0.7128 H   0  0  0  0  0
    0.5860    1.5168    1.0525 H   0  0  0  0  0
    1.4920    3.6678    0.1242 H   0  0  0  0  0
    3.0476    2.8960   -0.1358 H   0  0  0  0  0
    1.6119    3.1659    2.5595 H   0  0  0  0  0
    2.8504    4.2560    1.9838 H   0  0  0  0  0
    3.1581    1.3001    2.6765 H   0  0  0  0  0
    3.7697    2.6604    3.6014 H   0  0  0  0  0
    5.2633    0.2964    2.6657 H   0  0  0  0  0
    6.0327    1.6413    3.5105 H   0  0  0  0  0
    6.8643    0.2869    0.8935 H   0  0  0  0  0
    7.8134    0.4912    2.3783 H   0  0  0  0  0
    5.5369    4.0765    2.6353 H   0  0  0  0  0
    4.9095    4.1612    0.9741 H   0  0  0  0  0
    7.4172    5.2767    0.3283 H   0  0  0  0  0
    9.6555    4.2095   -0.2417 H   0  0  0  0  0
  1 13  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 20 48  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL316039

>  <PubChem CID>
18377342

>  <Formula>
C21H26N4O

>  <Molecular Weight>
350.466000

>  <IUPAC Name>
2a-[4-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)butyl]-1,3,4,5-tetrahydrobenzo[cd]indol-2-one

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=C3C(=CC=C2)NC(=O)C3(C1)CCCCN4CCC5=C(C4)NC=N5

>  <Isomeric SMILES>
C1CC2=C3C(=CC=C2)NC(=O)C3(C1)CCCCN4CCC5=C(C4)NC=N5

>  <InChI Std. ID>
InChI=1S/C21H26N4O/c26-20-21(10-4-6-15-5-3-7-17(24-20)19(15)21)9-1-2-11-25-12-8-16-18(13-25)23-14-22-16/h3,5,7,14H,1-2,4,6,8-13H2,(H,22,23)(H,24,26)

>  <InChI Key>
AECKIVMAUDSDRJ-UHFFFAOYSA-N

