
 CHEMBL315757

 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.1204   -2.3861   -0.8392 C   0  0  0  0  0
   -1.0002   -2.7612   -1.7969 C   0  0  0  0  0
   -1.3554   -2.3588   -3.1986 C   0  0  0  0  0
   -0.3531   -2.2544   -4.1725 C   0  0  0  0  0
   -0.6726   -1.8799   -5.4783 C   0  0  0  0  0
   -1.9964   -1.6139   -5.8225 C   0  0  0  0  0
   -3.0007   -1.7266   -4.8617 C   0  0  0  0  0
   -2.6843   -2.1085   -3.5570 C   0  0  0  0  0
   -3.7351   -2.1762   -2.6820 O   0  0  0  0  0
   -3.4520   -2.8418   -1.4368 C   0  0  0  0  0
   -4.6379   -2.5818   -0.4807 C   0  0  0  0  0
   -4.7765   -1.1582   -0.1383 N   0  0  0  0  0
   -5.9443   -0.9200    0.7070 C   0  0  0  0  0
   -6.0514    0.5709    1.0280 C   0  0  0  0  0
   -7.2561    0.8471    1.9267 C   0  0  0  0  0
   -7.3013    2.2602    2.2794 N   0  0  0  0  0
   -8.2838    2.6652    3.1075 C   0  0  0  0  0
   -9.1781    1.9433    3.7392 N   0  0  0  0  0
   -9.9330    2.8380    4.4576 C   0  0  0  0  0
  -11.0274    2.6118    5.3051 C   0  0  0  0  0
  -11.6230    3.7095    5.9398 C   0  0  0  0  0
  -11.1384    5.0044    5.7353 C   0  0  0  0  0
  -10.0502    5.2503    4.8889 C   0  0  0  0  0
   -9.4802    4.1372    4.2672 C   0  0  0  0  0
   -8.4306    3.9966    3.3961 N   0  0  0  0  0
   -1.9465   -2.8457    0.1399 H   0  0  0  0  0
   -2.1164   -1.2968   -0.7048 H   0  0  0  0  0
   -0.8344   -3.8451   -1.7740 H   0  0  0  0  0
   -0.0729   -2.2710   -1.4790 H   0  0  0  0  0
    0.6848   -2.4553   -3.9148 H   0  0  0  0  0
    0.1120   -1.7920   -6.2255 H   0  0  0  0  0
   -2.2468   -1.3185   -6.8378 H   0  0  0  0  0
   -4.0331   -1.5204   -5.1291 H   0  0  0  0  0
   -3.4229   -3.9221   -1.6368 H   0  0  0  0  0
   -4.4963   -3.1693    0.4339 H   0  0  0  0  0
   -5.5582   -2.9236   -0.9706 H   0  0  0  0  0
   -4.8528   -0.6293   -1.0105 H   0  0  0  0  0
   -5.8463   -1.4859    1.6411 H   0  0  0  0  0
   -6.8575   -1.2542    0.2007 H   0  0  0  0  0
   -6.1465    1.1502    0.1001 H   0  0  0  0  0
   -5.1343    0.9159    1.5233 H   0  0  0  0  0
   -7.1778    0.2401    2.8375 H   0  0  0  0  0
   -8.1775    0.5606    1.4048 H   0  0  0  0  0
   -6.9302    2.8942    1.5804 H   0  0  0  0  0
  -11.3947    1.6039    5.4608 H   0  0  0  0  0
  -12.4708    3.5481    6.6013 H   0  0  0  0  0
  -11.6162    5.8389    6.2449 H   0  0  0  0  0
   -9.6743    6.2549    4.7318 H   0  0  0  0  0
   -7.8406    4.7329    3.0482 H   0  0  0  0  0
  1 10  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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 10  1  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
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 25 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL315757

>  <PubChem CID>
44322859

>  <Formula>
C20H24N4O

>  <Molecular Weight>
336.439000

>  <IUPAC Name>
N'-(1H-benzimidazol-2-yl)-N-(3,4-dihydro-2H-chromen-2-ylmethyl)propane-1,3-diamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2OC1CNCCCNC3=NC4=CC=CC=C4N3

>  <Isomeric SMILES>
C1CC2=CC=CC=C2OC1CNCCCNC3=NC4=CC=CC=C4N3

>  <InChI Std. ID>
InChI=1S/C20H24N4O/c1-4-9-19-15(6-1)10-11-16(25-19)14-21-12-5-13-22-20-23-17-7-2-3-8-18(17)24-20/h1-4,6-9,16,21H,5,10-14H2,(H2,22,23,24)

>  <InChI Key>
ASUZYDCLLKBKRT-UHFFFAOYSA-N

