
 CHEMBL1915037

 36 40  0  0  0  0  0  0  0  0999 V2000
   -0.4344    0.1678    0.8595 C   0  0  0  0  0
    0.0571   -1.1114    0.1792 C   0  0  0  0  0
   -0.9895   -1.2302   -0.9564 C   0  0  0  0  0
   -1.3015    0.1904   -1.3189 N   0  0  0  0  0
   -0.3703    0.9620   -0.4407 C   0  0  0  0  0
    1.1113    0.7195   -0.8792 C   0  0  0  0  0
    1.3468   -0.6484   -0.3748 N   0  0  0  0  0
    2.1338   -1.5351   -1.0788 C   0  0  0  0  0
    1.8733   -2.8699   -1.0141 N   0  0  0  0  0
    2.6536   -3.7470   -1.6660 C   0  0  0  0  0
    3.7011   -3.4582   -2.4393 N   0  0  0  0  0
    3.9931   -2.1415   -2.5051 C   0  0  0  0  0
    3.2436   -1.1830   -1.8453 C   0  0  0  0  0
    3.7605    0.0584   -2.0702 O   0  0  0  0  0
    4.8380   -0.1059   -2.8841 C   0  0  0  0  0
    5.0326   -1.4515   -3.1931 C   0  0  0  0  0
    6.1170   -1.7689   -4.0341 C   0  0  0  0  0
    6.9494   -0.7518   -4.5246 C   0  0  0  0  0
    6.7097    0.5822   -4.1824 C   0  0  0  0  0
    5.6422    0.9341   -3.3499 C   0  0  0  0  0
    8.2908   -1.0879   -5.5607 Cl  0  0  0  0  0
    6.3219   -3.4307   -4.3966 Cl  0  0  0  0  0
    2.3040   -5.0788   -1.5646 N   0  0  0  0  0
   -1.4420    0.0827    1.2811 H   0  0  0  0  0
    0.2553    0.5439    1.6238 H   0  0  0  0  0
    0.1319   -1.9766    0.8427 H   0  0  0  0  0
   -0.6222   -1.7724   -1.8326 H   0  0  0  0  0
   -1.9017   -1.7171   -0.5938 H   0  0  0  0  0
   -2.2601    0.3882   -1.0308 H   0  0  0  0  0
   -0.6400    2.0177   -0.3720 H   0  0  0  0  0
    1.7869    1.4206   -0.3776 H   0  0  0  0  0
    1.2115    0.8146   -1.9666 H   0  0  0  0  0
    7.3595    1.3675   -4.5656 H   0  0  0  0  0
    5.4446    1.9646   -3.0764 H   0  0  0  0  0
    1.3204   -5.1604   -1.3492 H   0  0  0  0  0
    2.6489   -5.5865   -2.3677 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
 23 35  1  0  0  0
 23 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1915037

>  <PubChem CID>
57395498

>  <Formula>
C15H13Cl2N5O

>  <Molecular Weight>
350.203000

>  <IUPAC Name>
8,9-dichloro-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzofuro[3,2-d]pyrimidin-2-amine

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C2CNC1CN2C3=NC(=NC4=C3OC5=C4C(=C(C=C5)Cl)Cl)N

>  <Isomeric SMILES>
C1[C@H]2CN[C@@H]1CN2C3=NC(=NC4=C3OC5=C4C(=C(C=C5)Cl)Cl)N

>  <InChI Std. ID>
InChI=1S/C15H13Cl2N5O/c16-8-1-2-9-10(11(8)17)12-13(23-9)14(21-15(18)20-12)22-5-6-3-7(22)4-19-6/h1-2,6-7,19H,3-5H2,(H2,18,20,21)/t6-,7-/m0/s1

>  <InChI Key>
AATSAEOJLFKJRS-BQBZGAKWSA-N

