
 CHEMBL3099899

 55 58  0  0  0  0  0  0  0  0999 V2000
    5.2467    3.6329   -6.7164 C   0  0  0  0  0
    6.2451    4.5568   -6.3037 O   0  0  0  0  0
    6.2609    4.9107   -4.9767 C   0  0  0  0  0
    7.0323    6.0398   -4.6448 C   0  0  0  0  0
    7.1285    6.4521   -3.3073 C   0  0  0  0  0
    6.4879    5.7336   -2.2879 C   0  0  0  0  0
    5.7160    4.6158   -2.6336 C   0  0  0  0  0
    5.6090    4.2035   -3.9651 C   0  0  0  0  0
    6.6362    6.1209   -0.8390 C   0  0  0  0  0
    5.8523    7.2801   -0.4732 N   0  0  0  0  0
    4.5464    7.1708   -0.0313 C   0  0  0  0  0
    3.9349    6.1125   -0.0021 O   0  0  0  0  0
    3.9133    8.4340    0.4372 C   0  0  0  0  0
    3.0444    8.4978    1.5331 C   0  0  0  0  0
    2.4507    9.6797    1.8737 N   0  0  0  0  0
    2.7443   10.7972    1.1670 C   0  0  0  0  0
    3.6249   10.8496    0.0939 C   0  0  0  0  0
    4.1842    9.6215   -0.2807 C   0  0  0  0  0
    3.9823   12.1173   -0.5760 C   0  0  0  0  0
    4.2432   12.1785   -1.9568 C   0  0  0  0  0
    4.6421   13.3739   -2.5647 C   0  0  0  0  0
    4.7745   14.5411   -1.8223 C   0  0  0  0  0
    4.5054   14.5043   -0.4604 C   0  0  0  0  0
    4.1198   13.3116    0.1587 C   0  0  0  0  0
    4.6643   15.9362    0.4800 Cl  0  0  0  0  0
    4.9870   13.3946   -4.2500 Cl  0  0  0  0  0
    2.7091    7.4141    2.4813 C   0  0  0  0  0
    1.4292    7.3307    3.0409 C   0  0  0  0  0
    1.0244    6.4171    3.9623 N   0  0  0  0  0
    1.9463    5.5240    4.3635 C   0  0  0  0  0
    3.2475    5.5089    3.8947 C   0  0  0  0  0
    3.6293    6.4705    2.9552 C   0  0  0  0  0
    7.6111    6.7113   -5.6928 O   0  0  0  0  0
    8.8131    7.4123   -5.4065 C   0  0  0  0  0
    5.3131    3.5341   -7.8041 H   0  0  0  0  0
    4.2449    4.0018   -6.4743 H   0  0  0  0  0
    5.4191    2.6411   -6.2860 H   0  0  0  0  0
    7.6980    7.3385   -3.0441 H   0  0  0  0  0
    5.1931    4.0535   -1.8619 H   0  0  0  0  0
    5.0186    3.3179   -4.1743 H   0  0  0  0  0
    7.6857    6.3596   -0.6343 H   0  0  0  0  0
    6.3695    5.2844   -0.1826 H   0  0  0  0  0
    6.3386    8.1639   -0.4203 H   0  0  0  0  0
    2.2180   11.6823    1.5178 H   0  0  0  0  0
    4.8435    9.5769   -1.1432 H   0  0  0  0  0
    4.1359   11.2912   -2.5785 H   0  0  0  0  0
    5.0867   15.4662   -2.2980 H   0  0  0  0  0
    3.9486   13.3212    1.2343 H   0  0  0  0  0
    0.6531    8.0428    2.7598 H   0  0  0  0  0
    1.6048    4.8000    5.0982 H   0  0  0  0  0
    3.9540    4.7681    4.2532 H   0  0  0  0  0
    4.6585    6.4656    2.6072 H   0  0  0  0  0
    9.2762    7.6821   -6.3612 H   0  0  0  0  0
    9.5236    6.7866   -4.8560 H   0  0  0  0  0
    8.6041    8.3408   -4.8667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  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 27  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 45  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 48  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 49  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 50  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
 33 34  1  0  0  0
 34 53  1  0  0  0
 34 54  1  0  0  0
 34 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3099899

>  <PubChem CID>
25060119

>  <Formula>
C26H21Cl2N3O3

>  <Molecular Weight>
494.372000

>  <IUPAC Name>
5-(3,5-dichlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-2-pyridin-3-ylpyridine-3-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CNC(=O)C2=C(N=CC(=C2)C3=CC(=CC(=C3)Cl)Cl)C4=CN=CC=C4)OC

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CNC(=O)C2=C(N=CC(=C2)C3=CC(=CC(=C3)Cl)Cl)C4=CN=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H21Cl2N3O3/c1-33-23-6-5-16(8-24(23)34-2)13-31-26(32)22-11-19(18-9-20(27)12-21(28)10-18)15-30-25(22)17-4-3-7-29-14-17/h3-12,14-15H,13H2,1-2H3,(H,31,32)

>  <InChI Key>
VDWKDBPHAPPUBO-UHFFFAOYSA-N

