
 CHEMBL3321842

 43 46  0  0  0  0  0  0  0  0999 V2000
   -1.8206    0.7516    2.2469 C   0  0  0  0  0
   -0.5195    1.0375    2.9736 C   0  0  0  0  0
    0.5823    0.0865    2.5780 C   0  0  0  0  0
    1.8891    0.4067    2.9931 C   0  0  0  0  0
    2.9588   -0.4248    2.6821 C   0  0  0  0  0
    2.7316   -1.5853    1.9564 C   0  0  0  0  0
    1.4366   -1.9155    1.5417 C   0  0  0  0  0
    0.3374   -1.0975    1.8422 C   0  0  0  0  0
   -1.0167   -1.4331    1.4580 N   0  0  0  0  0
   -2.0607   -0.7448    2.2389 C   0  0  0  0  0
   -1.3085   -2.4223    0.5048 C   0  0  0  0  0
   -0.5053   -3.0876   -0.1471 O   0  0  0  0  0
   -2.7041   -2.7619    0.2205 C   0  0  0  0  0
   -3.5185   -1.8921   -0.4722 C   0  0  0  0  0
   -4.8084   -2.1583   -0.7473 N   0  0  0  0  0
   -5.2455   -3.3563   -0.3332 C   0  0  0  0  0
   -4.5195   -4.2879    0.3088 N   0  0  0  0  0
   -3.2246   -4.0062    0.5621 C   0  0  0  0  0
   -2.4104   -4.9146    1.2735 N   0  0  0  0  0
   -2.6599   -6.1438    1.9224 C   0  0  0  0  0
   -1.6180   -6.7454    2.6670 C   0  0  0  0  0
   -1.8301   -7.8988    3.4282 C   0  0  0  0  0
   -3.0949   -8.4797    3.4620 C   0  0  0  0  0
   -4.1335   -7.9010    2.7378 C   0  0  0  0  0
   -3.9252   -6.7389    1.9881 C   0  0  0  0  0
   -5.6971   -8.6211    2.7778 Cl  0  0  0  0  0
   -0.0287   -6.0530    2.6767 Cl  0  0  0  0  0
   -2.6463    1.2750    2.7410 H   0  0  0  0  0
   -1.7672    1.1233    1.2155 H   0  0  0  0  0
   -0.6780    0.9470    4.0553 H   0  0  0  0  0
   -0.2167    2.0710    2.7662 H   0  0  0  0  0
    2.0745    1.3133    3.5658 H   0  0  0  0  0
    3.9637   -0.1720    3.0089 H   0  0  0  0  0
    3.5579   -2.2499    1.7167 H   0  0  0  0  0
    1.3277   -2.8557    1.0121 H   0  0  0  0  0
   -3.0615   -0.9409    1.8586 H   0  0  0  0  0
   -2.0361   -1.1590    3.2571 H   0  0  0  0  0
   -3.1570   -0.9281   -0.8181 H   0  0  0  0  0
   -6.2852   -3.5970   -0.5311 H   0  0  0  0  0
   -1.4276   -4.8399    0.9930 H   0  0  0  0  0
   -1.0183   -8.3380    4.0019 H   0  0  0  0  0
   -3.2655   -9.3732    4.0563 H   0  0  0  0  0
   -4.7662   -6.3181    1.4482 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 27  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3321842

>  <PubChem CID>
118709770

>  <Formula>
C20H16Cl2N4O

>  <Molecular Weight>
399.275000

>  <IUPAC Name>
[4-(2,5-dichloroanilino)pyrimidin-5-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CN=CN=C3NC4=C(C=CC(=C4)Cl)Cl

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1)C(=O)C3=CN=CN=C3NC4=C(C=CC(=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H16Cl2N4O/c21-14-7-8-16(22)17(10-14)25-19-15(11-23-12-24-19)20(27)26-9-3-5-13-4-1-2-6-18(13)26/h1-2,4,6-8,10-12H,3,5,9H2,(H,23,24,25)

>  <InChI Key>
ARUGDILDLHZHOM-UHFFFAOYSA-N

