
 CHEMBL1644213

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.6005    3.0233    2.5092 C   0  0  0  0  0
    1.7738    2.3552    2.0672 O   0  0  0  0  0
    2.4585    3.0508    1.0935 C   0  0  0  0  0
    2.0011    4.2388    0.6760 N   0  0  0  0  0
    2.7112    4.8723   -0.2806 C   0  0  0  0  0
    3.8686    4.3065   -0.7877 C   0  0  0  0  0
    4.2751    3.0862   -0.2775 C   0  0  0  0  0
    3.5661    2.4457    0.6572 N   0  0  0  0  0
    5.4427    2.5056   -0.8137 N   0  0  0  0  0
    5.8351    1.2470   -0.1742 C   0  0  0  0  0
    7.1152    0.6846   -0.8146 C   0  0  0  0  0
    8.3480    1.5525   -0.6327 C   0  0  0  0  0
    9.0972    2.0619   -1.7095 C   0  0  0  0  0
   10.2389    2.8386   -1.4840 C   0  0  0  0  0
   10.6435    3.1156   -0.1826 C   0  0  0  0  0
    9.9220    2.6208    0.8982 C   0  0  0  0  0
    8.7866    1.8390    0.6744 C   0  0  0  0  0
   12.0464    4.0720    0.0927 Cl  0  0  0  0  0
    8.6669    1.7711   -3.3576 Cl  0  0  0  0  0
    2.1652    6.1867   -0.7190 C   0  0  0  0  0
    2.7686    6.9707   -1.7226 C   0  0  0  0  0
    2.2378    8.2141   -2.1102 C   0  0  0  0  0
    1.0810    8.6996   -1.4976 C   0  0  0  0  0
    0.4596    7.9482   -0.5071 C   0  0  0  0  0
    0.9964    6.7134   -0.1276 C   0  0  0  0  0
    2.8737    9.0442   -3.1622 C   0  0  0  0  0
    2.4827   10.1306   -3.5481 O   0  0  0  0  0
    3.9745    8.4741   -3.6839 O   0  0  0  0  0
    0.8416    3.9853    2.9752 H   0  0  0  0  0
    0.1266    2.3969    3.2714 H   0  0  0  0  0
   -0.1184    3.1514    1.6923 H   0  0  0  0  0
    4.4563    4.7744   -1.5641 H   0  0  0  0  0
    6.1948    3.1901   -0.7992 H   0  0  0  0  0
    5.0409    0.5011   -0.3066 H   0  0  0  0  0
    5.9838    1.3934    0.9025 H   0  0  0  0  0
    6.9119    0.4891   -1.8718 H   0  0  0  0  0
    7.3334   -0.2952   -0.3702 H   0  0  0  0  0
   10.8127    3.2234   -2.3232 H   0  0  0  0  0
   10.2392    2.8327    1.9165 H   0  0  0  0  0
    8.2480    1.4487    1.5367 H   0  0  0  0  0
    3.6677    6.6263   -2.2250 H   0  0  0  0  0
    0.6624    9.6605   -1.7901 H   0  0  0  0  0
   -0.4425    8.3184   -0.0259 H   0  0  0  0  0
    0.4821    6.1541    0.6533 H   0  0  0  0  0
    4.2762    9.1221   -4.3552 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 19  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1644213

>  <PubChem CID>
53320527

>  <Formula>
C20H17Cl2N3O3

>  <Molecular Weight>
418.274000

>  <IUPAC Name>
3-[6-[2-(2,4-dichlorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=NC(=CC(=N1)NCCC2=C(C=C(C=C2)Cl)Cl)C3=CC(=CC=C3)C(=O)O

>  <Isomeric SMILES>
COC1=NC(=CC(=N1)NCCC2=C(C=C(C=C2)Cl)Cl)C3=CC(=CC=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H17Cl2N3O3/c1-28-20-24-17(13-3-2-4-14(9-13)19(26)27)11-18(25-20)23-8-7-12-5-6-15(21)10-16(12)22/h2-6,9-11H,7-8H2,1H3,(H,26,27)(H,23,24,25)

>  <InChI Key>
BDUACRVWCKJSNP-UHFFFAOYSA-N

