
 CHEMBL3969686

 47 50  0  0  0  0  0  0  0  0999 V2000
    4.6325   -3.4292   -2.1018 C   0  0  0  0  0
    5.2618   -2.3308   -1.4428 O   0  0  0  0  0
    4.6112   -1.1388   -1.5870 C   0  0  0  0  0
    3.5848   -0.9808   -2.2387 O   0  0  0  0  0
    5.2634   -0.0675   -0.8671 C   0  0  0  0  0
    6.4562   -0.1136   -0.1715 C   0  0  0  0  0
    6.6251    1.1209    0.3886 N   0  0  0  0  0
    5.6606    1.9964    0.0417 N   0  0  0  0  0
    4.8286    1.2662   -0.7076 C   0  0  0  0  0
    7.7227    1.5346    1.2525 C   0  0  0  0  0
    7.4132    1.3037    2.7128 C   0  0  0  0  0
    7.3600    2.3865    3.6000 C   0  0  0  0  0
    7.1261    2.2300    4.9598 C   0  0  0  0  0
    6.9379    0.9315    5.4997 C   0  0  0  0  0
    6.9295   -0.1506    4.5862 C   0  0  0  0  0
    7.1869    0.0269    3.2243 C   0  0  0  0  0
    6.7595    0.8166    6.9167 C   0  0  0  0  0
    6.7393    2.0021    7.6683 C   0  0  0  0  0
    6.8833    3.2159    7.0235 C   0  0  0  0  0
    7.0925    3.3456    5.6925 N   0  0  0  0  0
    6.7835    4.4902    7.8020 C   0  0  0  0  0
    6.5909    4.5147    9.0105 O   0  0  0  0  0
    6.9016    5.6358    7.0624 N   0  0  0  0  0
    6.6035   -0.4742    7.6441 C   0  0  0  0  0
    7.4476   -1.5767    7.4070 C   0  0  0  0  0
    7.2853   -2.7823    8.0991 C   0  0  0  0  0
    6.3073   -2.8856    9.0772 C   0  0  0  0  0
    5.4829   -1.8102    9.3690 C   0  0  0  0  0
    5.6231   -0.6192    8.6492 C   0  0  0  0  0
    6.1640   -4.0332    9.7521 F   0  0  0  0  0
    5.0978   -4.3499   -1.7388 H   0  0  0  0  0
    4.7953   -3.3575   -3.1810 H   0  0  0  0  0
    3.5631   -3.4747   -1.8716 H   0  0  0  0  0
    7.1629   -0.9163   -0.0137 H   0  0  0  0  0
    3.9336    1.7291   -1.1056 H   0  0  0  0  0
    7.9246    2.5912    1.0398 H   0  0  0  0  0
    8.6135    0.9656    0.9622 H   0  0  0  0  0
    7.5057    3.3976    3.2202 H   0  0  0  0  0
    6.7146   -1.1627    4.9214 H   0  0  0  0  0
    7.1970   -0.8470    2.5764 H   0  0  0  0  0
    6.6115    1.9884    8.7475 H   0  0  0  0  0
    7.0115    5.5696    6.0564 H   0  0  0  0  0
    6.7916    6.5339    7.5091 H   0  0  0  0  0
    8.2525   -1.5101    6.6777 H   0  0  0  0  0
    7.9236   -3.6343    7.8875 H   0  0  0  0  0
    4.7363   -1.9001   10.1519 H   0  0  0  0  0
    4.9535    0.2051    8.8907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 42  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3969686

>  <PubChem CID>
71565805

>  <Formula>
C22H17FN4O3

>  <Molecular Weight>
404.401000

>  <IUPAC Name>
methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]pyrazole-4-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC(=O)C1=CN(N=C1)CC2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
COC(=O)C1=CN(N=C1)CC2=CC3=C(C=C2)C(=CC(=N3)C(=O)N)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H17FN4O3/c1-30-22(29)15-10-25-27(12-15)11-13-2-7-17-18(14-3-5-16(23)6-4-14)9-20(21(24)28)26-19(17)8-13/h2-10,12H,11H2,1H3,(H2,24,28)

>  <InChI Key>
BEAZQDPVQZFXKN-UHFFFAOYSA-N

