
 CHEMBL1829958

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1414    0.8122   -0.1466 C   0  0  0  0  0
    0.9268    1.4628    0.0894 C   0  0  0  0  0
   -0.2289    0.6759    0.1732 C   0  0  0  0  0
   -0.2111   -0.7151    0.0341 C   0  0  0  0  0
    1.0328   -1.3393   -0.2093 C   0  0  0  0  0
    2.1992   -0.5717   -0.2960 C   0  0  0  0  0
    1.1001   -2.7011   -0.3660 O   0  0  0  0  0
   -1.5645   -1.1667    0.1770 C   0  0  0  0  0
   -2.3466   -0.0516    0.4020 C   0  0  0  0  0
   -1.5351    1.0498    0.3932 N   0  0  0  0  0
   -2.1064   -2.5138    0.1512 C   0  0  0  0  0
   -1.6179   -3.4859    1.0025 C   0  0  0  0  0
   -2.0779   -4.7531    1.0504 N   0  0  0  0  0
   -3.0681   -5.0431    0.1933 C   0  0  0  0  0
   -3.6143   -4.1867   -0.6869 N   0  0  0  0  0
   -3.1199   -2.9373   -0.7019 C   0  0  0  0  0
   -3.7346   -2.0790   -1.6201 N   0  0  0  0  0
   -3.7533   -6.8139    0.2217 Br  0  0  0  0  0
    3.0552    1.3986   -0.2157 H   0  0  0  0  0
    0.8884    2.5416    0.2032 H   0  0  0  0  0
    3.1616   -1.0397   -0.4803 H   0  0  0  0  0
    2.0204   -2.9502   -0.5501 H   0  0  0  0  0
   -3.4123    0.0505    0.5669 H   0  0  0  0  0
   -1.8445    2.0011    0.5322 H   0  0  0  0  0
   -0.8153   -3.2669    1.7021 H   0  0  0  0  0
   -3.0438   -1.5827   -2.1738 H   0  0  0  0  0
   -4.3704   -2.6326   -2.1867 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 21  1  0  0  0
  7 22  1  0  0  0
  8  9  2  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 23  1  0  0  0
 10 24  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 26  1  0  0  0
 17 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829958

>  <PubChem CID>
15011772

>  <Formula>
C12H9BrN4O

>  <Molecular Weight>
305.135000

>  <IUPAC Name>
3-(4-amino-2-bromopyrimidin-5-yl)-1H-indol-4-ol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=C(C(=C1)O)C(=CN2)C3=CN=C(N=C3N)Br

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)O)C(=CN2)C3=CN=C(N=C3N)Br

>  <InChI Std. ID>
InChI=1S/C12H9BrN4O/c13-12-16-5-7(11(14)17-12)6-4-15-8-2-1-3-9(18)10(6)8/h1-5,15,18H,(H2,14,16,17)

>  <InChI Key>
CXLPBBKWDIYIPK-UHFFFAOYSA-N

