
 CHEMBL598868

 39 41  0  0  0  0  0  0  0  0999 V2000
   11.9678   -1.9968    1.7561 C   0  0  0  0  0
   11.1622   -0.8160    1.6172 N   0  0  0  0  0
   10.2176   -0.7020    0.6639 N   0  0  0  0  0
    9.6130    0.4323    1.0568 C   0  0  0  0  0
   10.2079    0.9817    2.1713 N   0  0  0  0  0
   11.1960    0.1720    2.5206 N   0  0  0  0  0
    8.4159    1.0091    0.4575 C   0  0  0  0  0
    8.3573    2.4138    0.3744 C   0  0  0  0  0
    7.2567    3.0816   -0.1507 C   0  0  0  0  0
    6.1787    2.3434   -0.6032 C   0  0  0  0  0
    6.2036    0.9497   -0.5374 C   0  0  0  0  0
    7.3170    0.2431   -0.0164 C   0  0  0  0  0
    7.2376   -1.2386    0.0013 C   0  0  0  0  0
    7.5104   -2.0076    1.1393 C   0  0  0  0  0
    7.4515   -3.3967    1.0760 C   0  0  0  0  0
    7.0545   -4.0195   -0.1006 C   0  0  0  0  0
    6.7171   -3.3080   -1.2085 N   0  0  0  0  0
    6.8472   -1.9586   -1.1360 C   0  0  0  0  0
    6.9879   -5.5306   -0.1529 C   0  0  0  0  0
    6.3512   -6.0270   -1.3626 N   0  0  0  0  0
    7.1130   -6.3666   -2.4492 C   0  0  0  0  0
    8.3378   -6.4316   -2.4685 O   0  0  0  0  0
    6.3386   -6.6819   -3.5466 N   0  0  0  0  0
    7.0842   -7.2013   -4.6395 O   0  0  0  0  0
    7.7706   -4.1204    2.1584 F   0  0  0  0  0
    4.8012    3.1441   -1.2492 Cl  0  0  0  0  0
    9.3883    3.1662    0.7900 F   0  0  0  0  0
   12.7675   -1.9591    1.0151 H   0  0  0  0  0
   11.3344   -2.8739    1.5976 H   0  0  0  0  0
   12.3878   -2.0303    2.7660 H   0  0  0  0  0
    7.2605    4.1660   -0.1950 H   0  0  0  0  0
    5.3282    0.4030   -0.8885 H   0  0  0  0  0
    7.8004   -1.5460    2.0784 H   0  0  0  0  0
    6.6161   -1.4493   -2.0704 H   0  0  0  0  0
    6.3758   -5.8889    0.6816 H   0  0  0  0  0
    7.9960   -5.9482   -0.0575 H   0  0  0  0  0
    5.5015   -5.5377   -1.6094 H   0  0  0  0  0
    5.4799   -7.1862   -3.3575 H   0  0  0  0  0
    8.0108   -7.0753   -4.3344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 26  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 25  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 18 34  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL598868

>  <PubChem CID>
46230892

>  <Formula>
C15H12ClF2N7O2

>  <Molecular Weight>
395.755000

>  <IUPAC Name>
1-[[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoropyridin-2-yl]methyl]-3-hydroxyurea

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN1N=C(N=N1)C2=C(C=C(C=C2C3=CC(=C(N=C3)CNC(=O)NO)F)Cl)F

>  <Isomeric SMILES>
CN1N=C(N=N1)C2=C(C=C(C=C2C3=CC(=C(N=C3)CNC(=O)NO)F)Cl)F

>  <InChI Std. ID>
InChI=1S/C15H12ClF2N7O2/c1-25-22-14(21-24-25)13-9(3-8(16)4-11(13)18)7-2-10(17)12(19-5-7)6-20-15(26)23-27/h2-5,27H,6H2,1H3,(H2,20,23,26)

>  <InChI Key>
BZNHUFACHKTUTC-UHFFFAOYSA-N

