
 ML315

 38 41  0  0  0  0  0  0  0  0999 V2000
   -2.6342   -0.3412   -0.4938 C   0  0  0  0  0
   -2.1577    0.8746    0.1212 O   0  0  0  0  0
   -0.8142    0.6706    0.0796 C   0  0  0  0  0
   -0.4793   -0.5159   -0.5214 C   0  0  0  0  0
   -1.5723   -1.2152   -0.9328 O   0  0  0  0  0
    0.8362   -0.9164   -0.6693 C   0  0  0  0  0
    1.8602   -0.0944   -0.1615 C   0  0  0  0  0
    1.4828    1.1296    0.4568 C   0  0  0  0  0
    0.1439    1.5228    0.5738 C   0  0  0  0  0
    3.2908   -0.4658   -0.2712 C   0  0  0  0  0
    4.2342    0.4837   -0.6571 C   0  0  0  0  0
    5.5609    0.2697   -0.7608 N   0  0  0  0  0
    5.9540   -0.9715   -0.4780 C   0  0  0  0  0
    5.1567   -1.9813   -0.1078 N   0  0  0  0  0
    3.8327   -1.7316    0.0008 C   0  0  0  0  0
    2.9928   -2.8111    0.3420 N   0  0  0  0  0
    3.6863   -4.0416    0.6941 C   0  0  0  0  0
    2.6817   -5.1654    0.8083 C   0  0  0  0  0
    2.3338   -5.7022    2.0555 C   0  0  0  0  0
    1.4295   -6.7634    2.1335 C   0  0  0  0  0
    0.8577   -7.3004    0.9834 C   0  0  0  0  0
    1.1913   -6.7602   -0.2551 C   0  0  0  0  0
    2.0915   -5.6993   -0.3487 C   0  0  0  0  0
    0.4940   -7.4158   -1.6866 Cl  0  0  0  0  0
    1.0246   -7.4221    3.6722 Cl  0  0  0  0  0
   -3.2538   -0.8790    0.2322 H   0  0  0  0  0
   -3.2525   -0.0786   -1.3589 H   0  0  0  0  0
    1.0544   -1.8546   -1.1708 H   0  0  0  0  0
    2.2431    1.7945    0.8684 H   0  0  0  0  0
   -0.1296    2.4601    1.0426 H   0  0  0  0  0
    3.9362    1.4960   -0.9160 H   0  0  0  0  0
    7.0140   -1.1855   -0.5555 H   0  0  0  0  0
    2.3356   -2.5231    1.0611 H   0  0  0  0  0
    4.2256   -3.9189    1.6423 H   0  0  0  0  0
    4.4184   -4.3368   -0.0698 H   0  0  0  0  0
    2.7744   -5.3023    2.9664 H   0  0  0  0  0
    0.1604   -8.1309    1.0509 H   0  0  0  0  0
    2.3447   -5.2844   -1.3225 H   0  0  0  0  0
  1  5  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
  3  4  2  0  0  0
  3  9  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 17 35  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
ML315

>  <PubChem CID>
46926514

>  <Formula>
C18H13Cl2N3O2

>  <Molecular Weight>
374.221000

>  <IUPAC Name>
5-(1,3-benzodioxol-5-yl)-N-[(3,5-dichlorophenyl)methyl]pyrimidin-4-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CN=CN=C3NCC4=CC(=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1OC2=C(O1)C=C(C=C2)C3=CN=CN=C3NCC4=CC(=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H13Cl2N3O2/c19-13-3-11(4-14(20)6-13)7-22-18-15(8-21-9-23-18)12-1-2-16-17(5-12)25-10-24-16/h1-6,8-9H,7,10H2,(H,21,22,23)

>  <InChI Key>
JQSJAVBMIMDUFO-UHFFFAOYSA-N

