
 CHEMBL433377

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.1586   -1.2517    0.7296 C   0  0  0  0  0
    2.3967    0.0472    0.7145 C   0  0  0  0  0
    1.1682    0.0715    0.7036 O   0  0  0  0  0
    3.1599    1.3260    0.7120 C   0  0  0  0  0
    2.5211    2.4857    0.2532 C   0  0  0  0  0
    3.1962    3.7197    0.2247 C   0  0  0  0  0
    4.5181    3.7761    0.6670 C   0  0  0  0  0
    5.1513    2.6241    1.1398 C   0  0  0  0  0
    4.4800    1.3995    1.1613 C   0  0  0  0  0
    5.2735    4.9111    0.7095 O   0  0  0  0  0
    4.7626    6.0874    0.0528 C   0  0  0  0  0
    3.2284    6.2240    0.1923 C   0  0  0  0  0
    2.4901    4.9474   -0.2828 C   0  0  0  0  0
    2.2994    4.8559   -1.7238 N   0  0  0  0  0
    1.3827    5.6226   -2.4070 C   0  0  0  0  0
    0.6707    6.4551   -1.8581 O   0  0  0  0  0
    1.3307    5.3866   -3.8751 C   0  0  0  0  0
    2.1082    4.3819   -4.3746 N   0  0  0  0  0
    2.0180    4.2130   -5.7151 C   0  0  0  0  0
    1.2083    5.0040   -6.5180 C   0  0  0  0  0
    0.4438    6.0034   -6.0198 N   0  0  0  0  0
    0.5204    6.1779   -4.6756 C   0  0  0  0  0
    2.7616    7.4248   -0.4337 O   0  0  0  0  0
    5.2549    6.0840   -1.4033 C   0  0  0  0  0
    5.4361    7.2744    0.7685 C   0  0  0  0  0
    4.0279   -1.1981    0.0684 H   0  0  0  0  0
    2.5107   -2.0484    0.3509 H   0  0  0  0  0
    3.4653   -1.4942    1.7496 H   0  0  0  0  0
    1.4869    2.4293   -0.0877 H   0  0  0  0  0
    6.1776    2.6844    1.4963 H   0  0  0  0  0
    5.0006    0.5278    1.5469 H   0  0  0  0  0
    3.0026    6.3291    1.2632 H   0  0  0  0  0
    1.4828    4.9853    0.1549 H   0  0  0  0  0
    2.8536    4.2054   -2.2755 H   0  0  0  0  0
    2.6191    3.4149   -6.1371 H   0  0  0  0  0
    1.1524    4.8538   -7.5907 H   0  0  0  0  0
   -0.0868    6.9778   -4.2650 H   0  0  0  0  0
    1.8239    7.2862   -0.6879 H   0  0  0  0  0
    4.9360    5.1870   -1.9415 H   0  0  0  0  0
    6.3511    6.0696   -1.4379 H   0  0  0  0  0
    4.9094    6.9647   -1.9538 H   0  0  0  0  0
    5.1526    7.2992    1.8273 H   0  0  0  0  0
    5.1693    8.2346    0.3156 H   0  0  0  0  0
    6.5278    7.1754    0.7484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 21 22  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL433377

>  <PubChem CID>
44330272

>  <Formula>
C18H19N3O4

>  <Molecular Weight>
341.367000

>  <IUPAC Name>
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]pyrazine-2-carboxamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=NC=CN=C3)O)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=NC=CN=C3)O)(C)C

>  <InChI Std. ID>
InChI=1S/C18H19N3O4/c1-10(22)11-4-5-14-12(8-11)15(16(23)18(2,3)25-14)21-17(24)13-9-19-6-7-20-13/h4-9,15-16,23H,1-3H3,(H,21,24)/t15-,16+/m0/s1

>  <InChI Key>
KLVRLMUZFVRPQR-JKSUJKDBSA-N

