
 CHEMBL595159

 50 53  0  0  0  0  0  0  0  0999 V2000
   -4.4899   -5.9217    4.6468 C   0  0  0  0  0
   -3.3178   -5.3215    4.1968 C   0  0  0  0  0
   -3.3819   -4.2005    3.3669 C   0  0  0  0  0
   -4.6204   -3.6636    2.9774 C   0  0  0  0  0
   -4.7030   -2.5301    2.1490 C   0  0  0  0  0
   -5.9438   -1.9953    1.7720 C   0  0  0  0  0
   -7.1135   -2.6189    2.2181 C   0  0  0  0  0
   -7.0476   -3.7462    3.0393 C   0  0  0  0  0
   -5.8099   -4.2768    3.4314 C   0  0  0  0  0
   -5.7286   -5.4041    4.2652 C   0  0  0  0  0
   -6.0215   -0.7758    0.8814 C   0  0  0  0  0
   -6.1161   -1.1317   -0.6064 C   0  0  0  0  0
   -7.3500   -1.7725   -0.9396 O   0  0  0  0  0
   -8.4849   -1.0279   -1.1171 C   0  0  0  0  0
   -9.6780   -1.7479   -1.2998 C   0  0  0  0  0
  -10.8869   -1.0740   -1.5057 C   0  0  0  0  0
  -10.9273    0.3193   -1.4929 C   0  0  0  0  0
   -9.7557    1.0547   -1.2822 C   0  0  0  0  0
   -8.5364    0.3685   -1.1205 C   0  0  0  0  0
   -9.7941    2.5639   -1.2139 C   0  0  0  0  0
   -9.3723    3.0451    0.0968 N   0  0  0  0  0
  -10.1527    3.1716    1.2131 C   0  0  0  0  0
   -9.3196    3.6174    2.2118 C   0  0  0  0  0
   -8.0608    3.7447    1.5976 C   0  0  0  0  0
   -8.0878    3.4115    0.3048 N   0  0  0  0  0
   -9.6884   -3.1816   -1.2461 C   0  0  0  0  0
   -9.6880   -4.3772   -1.1368 C   0  0  0  0  0
   -9.6806   -5.7991   -0.9562 C   0  0  0  0  0
  -10.2897   -6.3651   -0.0645 O   0  0  0  0  0
   -8.9476   -6.4653   -1.8653 O   0  0  0  0  0
   -4.4424   -6.7928    5.2947 H   0  0  0  0  0
   -2.3524   -5.7242    4.4917 H   0  0  0  0  0
   -2.4547   -3.7456    3.0263 H   0  0  0  0  0
   -3.7887   -2.0564    1.7973 H   0  0  0  0  0
   -8.0874   -2.2325    1.9244 H   0  0  0  0  0
   -7.9751   -4.2082    3.3698 H   0  0  0  0  0
   -6.6346   -5.8862    4.6254 H   0  0  0  0  0
   -5.1287   -0.1595    1.0464 H   0  0  0  0  0
   -6.8759   -0.1660    1.1975 H   0  0  0  0  0
   -5.3205   -1.8423   -0.8622 H   0  0  0  0  0
   -5.9390   -0.2566   -1.2419 H   0  0  0  0  0
  -11.8059   -1.6366   -1.6525 H   0  0  0  0  0
  -11.8827    0.8194   -1.6357 H   0  0  0  0  0
   -7.6400    0.9627   -0.9667 H   0  0  0  0  0
  -10.8052    2.9508   -1.3868 H   0  0  0  0  0
   -9.1342    3.0021   -1.9711 H   0  0  0  0  0
  -11.2044    2.9221    1.2061 H   0  0  0  0  0
   -9.5814    3.8183    3.2407 H   0  0  0  0  0
   -7.1259    4.0667    2.0380 H   0  0  0  0  0
   -9.0338   -7.3999   -1.5911 H   0  0  0  0  0
  1  2  2  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 26  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 26 27  3  0  0  0
 27 28  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL595159

>  <PubChem CID>
44520992

>  <Formula>
C25H20N2O3

>  <Molecular Weight>
396.446000

>  <IUPAC Name>
3-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-ynoic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)C#CC(=O)O

>  <Isomeric SMILES>
C1=CC=C2C=C(C=CC2=C1)CCOC3=C(C=CC(=C3)CN4C=CC=N4)C#CC(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20N2O3/c28-25(29)11-10-22-9-7-20(18-27-14-3-13-26-27)17-24(22)30-15-12-19-6-8-21-4-1-2-5-23(21)16-19/h1-9,13-14,16-17H,12,15,18H2,(H,28,29)

>  <InChI Key>
CUWDWCVTMUTFJT-UHFFFAOYSA-N

