
 DORA-22

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.6258    1.4495   -0.8412 C   0  0  0  0  0
    1.8672    0.6615   -0.4128 C   0  0  0  0  0
    1.8959   -0.7497   -1.0283 C   0  0  0  0  0
    2.1437   -0.7151   -2.5427 C   0  0  0  0  0
    3.3606    0.1505   -2.9456 C   0  0  0  0  0
    3.3682    1.4897   -2.1971 C   0  0  0  0  0
    3.1375    1.3241   -0.7610 N   0  0  0  0  0
    4.2734    1.3435    0.0671 C   0  0  0  0  0
    5.4249    1.3391   -0.3715 O   0  0  0  0  0
    4.1226    1.3916    1.5412 C   0  0  0  0  0
    4.5664    2.5174    2.2744 C   0  0  0  0  0
    4.4357    2.4693    3.6832 C   0  0  0  0  0
    3.9192    1.3484    4.3351 C   0  0  0  0  0
    3.5586    0.2389    3.5892 C   0  0  0  0  0
    3.6786    0.2382    2.2071 C   0  0  0  0  0
    3.0963   -0.8533    4.2103 F   0  0  0  0  0
    5.2132    3.6901    1.6602 C   0  0  0  0  0
    4.7489    4.1559    0.4879 N   0  0  0  0  0
    5.4367    5.1767   -0.0603 C   0  0  0  0  0
    6.5248    5.7721    0.5332 C   0  0  0  0  0
    6.8841    5.2610    1.7552 C   0  0  0  0  0
    6.2464    4.2329    2.3428 N   0  0  0  0  0
    4.6922   -0.5965   -2.7610 C   0  0  0  0  0
    4.6605   -1.7548   -3.6010 O   0  0  0  0  0
    5.6911   -2.6263   -3.3917 C   0  0  0  0  0
    6.3185   -3.0227   -4.5203 N   0  0  0  0  0
    7.2641   -3.9830   -4.3871 C   0  0  0  0  0
    7.5974   -4.5666   -3.1784 C   0  0  0  0  0
    6.9375   -4.1548   -2.0327 C   0  0  0  0  0
    5.9563   -3.1716   -2.1396 C   0  0  0  0  0
    8.5277   -5.5267   -3.1139 F   0  0  0  0  0
    0.6401    2.4549   -0.4089 H   0  0  0  0  0
   -0.2805    0.9428   -0.4907 H   0  0  0  0  0
    0.5371    1.5566   -1.9259 H   0  0  0  0  0
    1.7831    0.5588    0.6685 H   0  0  0  0  0
    0.9593   -1.2782   -0.8189 H   0  0  0  0  0
    2.6968   -1.3350   -0.5589 H   0  0  0  0  0
    2.2527   -1.7412   -2.9129 H   0  0  0  0  0
    1.2509   -0.3155   -3.0384 H   0  0  0  0  0
    3.2628    0.3584   -4.0202 H   0  0  0  0  0
    4.3021    2.0341   -2.3778 H   0  0  0  0  0
    2.5712    2.1339   -2.5865 H   0  0  0  0  0
    4.7627    3.3191    4.2835 H   0  0  0  0  0
    3.8281    1.3291    5.4168 H   0  0  0  0  0
    3.4309   -0.6668    1.6633 H   0  0  0  0  0
    5.0788    5.5067   -1.0311 H   0  0  0  0  0
    7.0619    6.5870    0.0694 H   0  0  0  0  0
    7.7236    5.6660    2.3121 H   0  0  0  0  0
    4.8235   -0.8611   -1.7089 H   0  0  0  0  0
    5.5281    0.0425   -3.0730 H   0  0  0  0  0
    7.7545   -4.2912   -5.3042 H   0  0  0  0  0
    7.1699   -4.6090   -1.0761 H   0  0  0  0  0
    5.3959   -2.8747   -1.2618 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 16  1  0  0  0
 15 45  1  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
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 20 21  1  0  0  0
 20 47  1  0  0  0
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 23 24  1  0  0  0
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 24 25  1  0  0  0
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 27 28  2  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
DORA-22

>  <PubChem CID>
25126515

>  <Formula>
C23H22F2N4O2

>  <Molecular Weight>
424.452000

>  <IUPAC Name>
[(2R,5R)-5-[(5-fluoropyridin-2-yl)oxymethyl]-2-methylpiperidin-1-yl]-(5-fluoro-2-pyrimidin-2-ylphenyl)methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCC(CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F

>  <Isomeric SMILES>
C[C@@H]1CC[C@H](CN1C(=O)C2=C(C=CC(=C2)F)C3=NC=CC=N3)COC4=NC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H22F2N4O2/c1-15-3-4-16(14-31-21-8-6-18(25)12-28-21)13-29(15)23(30)20-11-17(24)5-7-19(20)22-26-9-2-10-27-22/h2,5-12,15-16H,3-4,13-14H2,1H3/t15-,16-/m1/s1

>  <InChI Key>
ADNQCBKNFSDDHY-HZPDHXFCSA-N

