
 CHEMBL1090532

 33 36  0  0  0  0  0  0  0  0999 V2000
   -1.3525   -0.6884    0.6285 C   0  0  0  0  0
   -0.9160    0.7740    0.7462 C   0  0  0  0  0
   -0.4121    1.0921   -0.5818 N   0  0  0  0  0
   -0.2765   -0.0916   -1.4209 C   0  0  0  0  0
   -0.3845   -1.2544   -0.4094 C   0  0  0  0  0
   -0.8351   -2.5261   -0.9710 N   0  0  0  0  0
   -0.3955    2.3812   -1.0439 C   0  0  0  0  0
   -0.5854    3.4071   -0.1679 N   0  0  0  0  0
   -0.5699    4.6797   -0.6156 C   0  0  0  0  0
   -0.3957    5.1138   -1.8731 N   0  0  0  0  0
   -0.2100    4.1001   -2.7493 C   0  0  0  0  0
   -0.1974    2.7656   -2.3728 C   0  0  0  0  0
    0.0076    1.9726   -3.4669 O   0  0  0  0  0
    0.1152    2.7999   -4.5415 C   0  0  0  0  0
   -0.0131    4.1306   -4.1548 C   0  0  0  0  0
    0.0631    5.1320   -5.1407 C   0  0  0  0  0
    0.2624    4.7418   -6.4704 C   0  0  0  0  0
    0.3889    3.3953   -6.8246 C   0  0  0  0  0
    0.3186    2.3867   -5.8569 C   0  0  0  0  0
    0.3494    5.9485   -7.6967 Cl  0  0  0  0  0
   -1.3093   -1.2132    1.5879 H   0  0  0  0  0
   -2.3866   -0.7340    0.2621 H   0  0  0  0  0
   -0.1146    0.8822    1.4854 H   0  0  0  0  0
   -1.7671    1.3946    1.0475 H   0  0  0  0  0
   -1.0929   -0.1346   -2.1524 H   0  0  0  0  0
    0.6848   -0.1254   -1.9450 H   0  0  0  0  0
    0.5953   -1.4073    0.0610 H   0  0  0  0  0
   -1.7496   -2.4068   -1.4069 H   0  0  0  0  0
   -0.9709   -3.2004   -0.2182 H   0  0  0  0  0
   -0.7201    5.4472    0.1380 H   0  0  0  0  0
   -0.0370    6.1783   -4.8681 H   0  0  0  0  0
    0.5426    3.1198   -7.8658 H   0  0  0  0  0
    0.4125    1.3378   -6.1116 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090532

>  <PubChem CID>
46884998

>  <Formula>
C14H13ClN4O

>  <Molecular Weight>
288.735000

>  <IUPAC Name>
1-(8-chloro-[1]benzofuro[3,2-d]pyrimidin-4-yl)pyrrolidin-3-amine

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC1N)C2=NC=NC3=C2OC4=C3C=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CC1N)C2=NC=NC3=C2OC4=C3C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C14H13ClN4O/c15-8-1-2-11-10(5-8)12-13(20-11)14(18-7-17-12)19-4-3-9(16)6-19/h1-2,5,7,9H,3-4,6,16H2

>  <InChI Key>
AWMDLMLCVFXVMN-UHFFFAOYSA-N

