
 CHEMBL1085875

 45 47  0  0  0  0  0  0  0  0999 V2000
    1.0586   -0.5311    0.1364 C   0  0  0  0  0
    2.4765   -0.1732   -0.3239 C   0  0  0  0  0
    2.6532   -0.5095   -1.8118 C   0  0  0  0  0
    4.0184   -0.2277   -2.3453 C   0  0  0  0  0
    4.2722    0.9307   -2.9659 N   0  0  0  0  0
    5.5813    0.8419   -3.3393 N   0  0  0  0  0
    6.1156   -0.3847   -3.0102 C   0  0  0  0  0
    5.1331   -1.0915   -2.3632 C   0  0  0  0  0
    6.2541    1.8827   -4.0455 C   0  0  0  0  0
    7.6184    1.8780   -4.0670 N   0  0  0  0  0
    8.2216    2.8777   -4.7513 C   0  0  0  0  0
    7.5317    3.8516   -5.4574 C   0  0  0  0  0
    6.1459    3.8247   -5.4476 C   0  0  0  0  0
    5.4892    2.8328   -4.7214 C   0  0  0  0  0
    8.1510    4.8298   -6.1738 O   0  0  0  0  0
    2.7678    1.3015   -0.0014 C   0  0  0  0  0
    3.6677    1.6072    0.7755 O   0  0  0  0  0
    1.9199    2.1768   -0.6460 N   0  0  0  0  0
    1.8982    3.5889   -0.6316 C   0  0  0  0  0
    2.5260    4.3332    0.3731 C   0  0  0  0  0
    2.4702    5.7329    0.3675 C   0  0  0  0  0
    1.7896    6.4089   -0.6410 C   0  0  0  0  0
    1.1570    5.6844   -1.6480 C   0  0  0  0  0
    1.2015    4.2782   -1.6534 C   0  0  0  0  0
    0.5244    3.6120   -2.8022 C   0  0  0  0  0
   -0.0732    4.1789   -3.7062 O   0  0  0  0  0
    0.6169    2.2679   -2.8019 O   0  0  0  0  0
    0.8882   -0.2050    1.1680 H   0  0  0  0  0
    0.8900   -1.6120    0.0880 H   0  0  0  0  0
    0.2982   -0.0504   -0.4897 H   0  0  0  0  0
    3.1820   -0.7792    0.2609 H   0  0  0  0  0
    1.9164    0.0229   -2.4240 H   0  0  0  0  0
    2.4365   -1.5747   -1.9685 H   0  0  0  0  0
    7.1192   -0.6476   -3.3137 H   0  0  0  0  0
    5.2013   -2.1024   -1.9880 H   0  0  0  0  0
    9.3062    2.8613   -4.7142 H   0  0  0  0  0
    5.5786    4.5651   -6.0034 H   0  0  0  0  0
    4.4047    2.7805   -4.7316 H   0  0  0  0  0
    9.1139    4.7141   -6.1093 H   0  0  0  0  0
    1.3455    1.7760   -1.3837 H   0  0  0  0  0
    3.0557    3.8451    1.1869 H   0  0  0  0  0
    2.9639    6.2956    1.1569 H   0  0  0  0  0
    1.7560    7.4961   -0.6469 H   0  0  0  0  0
    0.6351    6.2219   -2.4387 H   0  0  0  0  0
    0.2024    2.0061   -3.6527 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
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  8 35  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1085875

>  <PubChem CID>
46890197

>  <Formula>
C19H18N4O4

>  <Molecular Weight>
366.377000

>  <IUPAC Name>
2-[[3-[1-(5-hydroxypyridin-2-yl)pyrazol-3-yl]-2-methylpropanoyl]amino]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(CC1=NN(C=C1)C2=NC=C(C=C2)O)C(=O)NC3=CC=CC=C3C(=O)O

>  <Isomeric SMILES>
CC(CC1=NN(C=C1)C2=NC=C(C=C2)O)C(=O)NC3=CC=CC=C3C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H18N4O4/c1-12(18(25)21-16-5-3-2-4-15(16)19(26)27)10-13-8-9-23(22-13)17-7-6-14(24)11-20-17/h2-9,11-12,24H,10H2,1H3,(H,21,25)(H,26,27)

>  <InChI Key>
AMULEMYYQGJZNA-UHFFFAOYSA-N

