
 CHEMBL3929285

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.1265    0.1541    0.3863 C   0  0  0  0  0
    0.3621    1.6059    0.7545 C   0  0  0  0  0
    1.7562    1.8458    0.3678 N   0  0  0  0  0
    2.4674    0.6348    0.8092 C   0  0  0  0  0
    1.4721   -0.5263    0.6598 C   0  0  0  0  0
    1.7800   -1.5733   -0.3895 C   0  0  0  0  0
    2.4385   -1.2951   -1.5943 C   0  0  0  0  0
    2.6717   -2.3077   -2.5382 C   0  0  0  0  0
    2.2426   -3.6171   -2.3030 C   0  0  0  0  0
    1.5671   -3.8878   -1.1120 C   0  0  0  0  0
    1.3373   -2.8819   -0.1701 C   0  0  0  0  0
    2.5097   -4.5931   -3.2883 N   0  0  0  0  0
    2.2033   -5.9401   -3.2092 C   0  0  0  0  0
    1.6657   -6.5028   -2.2630 O   0  0  0  0  0
    2.5791   -6.7147   -4.3839 C   0  0  0  0  0
    2.3697   -8.0674   -4.5279 C   0  0  0  0  0
    2.8532   -8.3831   -5.7681 N   0  0  0  0  0
    3.3516   -7.2602   -6.3514 N   0  0  0  0  0
    3.1840   -6.2374   -5.5145 N   0  0  0  0  0
    2.8513   -9.6537   -6.3982 C   0  0  0  0  0
    2.2946  -10.7649   -5.7476 C   0  0  0  0  0
    2.2680  -12.0156   -6.3723 C   0  0  0  0  0
    2.7954  -12.1739   -7.6510 C   0  0  0  0  0
    3.3761  -11.0726   -8.2886 C   0  0  0  0  0
    3.3986   -9.8134   -7.6753 C   0  0  0  0  0
    2.8252  -13.3416   -8.3589 O   0  0  0  0  0
    1.8861  -14.3501   -7.9998 C   0  0  0  0  0
    2.1880  -14.8548   -6.7790 F   0  0  0  0  0
    0.6368  -13.8276   -7.9464 F   0  0  0  0  0
   -0.6805   -0.2900    0.9792 H   0  0  0  0  0
   -0.1598    0.0796   -0.6706 H   0  0  0  0  0
    0.2398    1.7639    1.8324 H   0  0  0  0  0
   -0.3234    2.2796    0.2320 H   0  0  0  0  0
    1.7994    1.8868   -0.6514 H   0  0  0  0  0
    3.4101    0.5029    0.2707 H   0  0  0  0  0
    2.7258    0.7598    1.8686 H   0  0  0  0  0
    1.4233   -1.0280    1.6371 H   0  0  0  0  0
    2.7765   -0.2875   -1.8237 H   0  0  0  0  0
    3.1937   -2.0505   -3.4566 H   0  0  0  0  0
    1.1893   -4.8754   -0.8713 H   0  0  0  0  0
    0.7996   -3.1383    0.7410 H   0  0  0  0  0
    2.9821   -4.2928   -4.1341 H   0  0  0  0  0
    1.9224   -8.7785   -3.8520 H   0  0  0  0  0
    1.8646  -10.7016   -4.7521 H   0  0  0  0  0
    1.8296  -12.8448   -5.8243 H   0  0  0  0  0
    3.8039  -11.1900   -9.2819 H   0  0  0  0  0
    3.8436   -8.9769   -8.2107 H   0  0  0  0  0
    1.9078  -15.1578   -8.7357 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 26  1  0  0  0
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 26 27  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3929285

>  <PubChem CID>
73426214

>  <Formula>
C20H19F2N5O2

>  <Molecular Weight>
399.402000

>  <IUPAC Name>
1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CNCC1C2=CC=C(C=C2)NC(=O)C3=CN(N=N3)C4=CC=C(C=C4)OC(F)F

>  <Isomeric SMILES>
C1CNCC1C2=CC=C(C=C2)NC(=O)C3=CN(N=N3)C4=CC=C(C=C4)OC(F)F

>  <InChI Std. ID>
InChI=1S/C20H19F2N5O2/c21-20(22)29-17-7-5-16(6-8-17)27-12-18(25-26-27)19(28)24-15-3-1-13(2-4-15)14-9-10-23-11-14/h1-8,12,14,20,23H,9-11H2,(H,24,28)

>  <InChI Key>
ASSNHRVAIIIIMI-UHFFFAOYSA-N

