
 AC1LRK1U

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.8992   -0.5666    0.1015 C   0  0  0  0  0
    2.3929   -0.4580    0.0572 C   0  0  0  0  0
    3.0858   -1.6115    0.0979 N   0  0  0  0  0
    4.4233   -1.4368    0.0340 C   0  0  0  0  0
    5.0176   -0.1905   -0.0633 C   0  0  0  0  0
    4.2547    0.9708   -0.1067 C   0  0  0  0  0
    2.9106    0.7879   -0.0424 N   0  0  0  0  0
    4.8490    2.2296   -0.2576 N   0  0  0  0  0
    4.2948    3.5180   -0.3214 C   0  0  0  0  0
    5.0510    4.5508   -0.8989 C   0  0  0  0  0
    4.5265    5.8389   -1.0483 C   0  0  0  0  0
    3.2327    6.1176   -0.6203 C   0  0  0  0  0
    2.4672    5.1090   -0.0446 C   0  0  0  0  0
    2.9942    3.8208    0.0961 C   0  0  0  0  0
    6.3768   -0.3075   -0.1174 O   0  0  0  0  0
    6.6516   -1.6432   -0.0537 C   0  0  0  0  0
    5.4772   -2.3861    0.0352 C   0  0  0  0  0
    5.5650   -3.7894    0.0976 C   0  0  0  0  0
    6.8349   -4.3776    0.0700 C   0  0  0  0  0
    7.9950   -3.6028   -0.0141 C   0  0  0  0  0
    7.9267   -2.2053   -0.0783 C   0  0  0  0  0
    6.9681   -6.0933    0.1398 Cl  0  0  0  0  0
    0.4346    0.4227    0.1588 H   0  0  0  0  0
    0.5912   -1.1439    0.9783 H   0  0  0  0  0
    0.5375   -1.0684   -0.8007 H   0  0  0  0  0
    5.8524    2.1822   -0.3838 H   0  0  0  0  0
    6.0581    4.3561   -1.2586 H   0  0  0  0  0
    5.1272    6.6193   -1.5076 H   0  0  0  0  0
    2.8195    7.1152   -0.7386 H   0  0  0  0  0
    1.4553    5.3157    0.2931 H   0  0  0  0  0
    2.3688    3.0605    0.5546 H   0  0  0  0  0
    4.6647   -4.3930    0.1624 H   0  0  0  0  0
    8.9697   -4.0863   -0.0325 H   0  0  0  0  0
    8.8163   -1.5904   -0.1456 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 33  1  0  0  0
 21 34  1  0  0  0
M  END

>  <Chemical Name>
AC1LRK1U

>  <PubChem CID>
1398121

>  <Formula>
C17H12ClN3O

>  <Molecular Weight>
309.753000

>  <IUPAC Name>
8-chloro-2-methyl-N-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-amine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)NC3=CC=CC=C3)OC4=C2C=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)NC3=CC=CC=C3)OC4=C2C=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C17H12ClN3O/c1-10-19-15-13-9-11(18)7-8-14(13)22-16(15)17(20-10)21-12-5-3-2-4-6-12/h2-9H,1H3,(H,19,20,21)

>  <InChI Key>
AMLUHSWXJZOEPR-UHFFFAOYSA-N

