
 CHEMBL99584

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.3669   -0.7556    2.9705 C   0  0  0  0  0
    3.0472    0.1459    1.8071 C   0  0  0  0  0
    2.2035   -0.1615    0.9682 O   0  0  0  0  0
    3.7726    1.4389    1.6782 C   0  0  0  0  0
    3.1705    2.4730    0.9491 C   0  0  0  0  0
    3.7887    3.7315    0.8390 C   0  0  0  0  0
    5.0290    3.9324    1.4446 C   0  0  0  0  0
    5.6444    2.8914    2.1445 C   0  0  0  0  0
    5.0224    1.6469    2.2645 C   0  0  0  0  0
    5.7137    5.1112    1.4397 O   0  0  0  0  0
    5.1863    6.2158    0.6781 C   0  0  0  0  0
    3.6415    6.2029    0.5694 C   0  0  0  0  0
    3.1116    4.8355    0.0761 C   0  0  0  0  0
    3.2559    4.6116   -1.3593 N   0  0  0  0  0
    2.4266    5.2186   -2.2745 C   0  0  0  0  0
    1.5259    5.9815   -1.9385 O   0  0  0  0  0
    2.6636    4.9072   -3.7025 C   0  0  0  0  0
    1.6040    5.0222   -4.5945 C   0  0  0  0  0
    1.7035    4.7615   -5.9225 N   0  0  0  0  0
    2.9184    4.3890   -6.3794 C   0  0  0  0  0
    4.0390    4.2668   -5.5722 C   0  0  0  0  0
    3.9091    4.5333   -4.2100 C   0  0  0  0  0
    3.1714    7.3129   -0.2034 O   0  0  0  0  0
    5.8999    6.2350   -0.6832 C   0  0  0  0  0
    5.6189    7.4786    1.4480 C   0  0  0  0  0
    3.6368   -0.1766    3.8582 H   0  0  0  0  0
    4.1780   -1.4365    2.7005 H   0  0  0  0  0
    2.4743   -1.3358    3.2260 H   0  0  0  0  0
    2.1995    2.3048    0.4817 H   0  0  0  0  0
    6.6153    3.0569    2.6068 H   0  0  0  0  0
    5.5327    0.8596    2.8113 H   0  0  0  0  0
    3.2360    6.3429    1.5817 H   0  0  0  0  0
    2.0340    4.8133    0.2886 H   0  0  0  0  0
    3.9068    3.9001   -1.6596 H   0  0  0  0  0
    0.6145    5.3278   -4.2621 H   0  0  0  0  0
    2.9714    4.1913   -7.4469 H   0  0  0  0  0
    4.9945    3.9794   -5.9982 H   0  0  0  0  0
    4.7870    4.4734   -3.5758 H   0  0  0  0  0
    2.3456    7.0405   -0.6598 H   0  0  0  0  0
    5.7811    5.2893   -1.2182 H   0  0  0  0  0
    6.9812    6.3578   -0.5491 H   0  0  0  0  0
    5.5439    7.0496   -1.3214 H   0  0  0  0  0
    5.1791    7.4885    2.4523 H   0  0  0  0  0
    5.3252    8.3976    0.9311 H   0  0  0  0  0
    6.7056    7.4960    1.5927 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
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  7 10  1  0  0  0
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  9 31  1  0  0  0
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 25 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL99584

>  <PubChem CID>
44330028

>  <Formula>
C19H20N2O4

>  <Molecular Weight>
340.379000

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

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C19H20N2O4/c1-11(22)12-6-7-15-14(9-12)16(17(23)19(2,3)25-15)21-18(24)13-5-4-8-20-10-13/h4-10,16-17,23H,1-3H3,(H,21,24)/t16-,17+/m0/s1

>  <InChI Key>
DVTDRMLUZGAGDK-DLBZAZTESA-N

