
 CHEMBL221984

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.6985    3.2235   -1.4123 C   0  0  0  0  0
    2.1048    1.7964   -1.0272 C   0  0  0  0  0
    2.2183    0.8548   -2.2192 C   0  0  0  0  0
    2.8428    1.2155   -3.4224 C   0  0  0  0  0
    3.0630    0.2687   -4.4352 C   0  0  0  0  0
    2.7065   -1.0749   -4.2586 C   0  0  0  0  0
    2.0445   -1.4192   -3.0684 C   0  0  0  0  0
    1.7867   -0.4700   -2.0779 C   0  0  0  0  0
    3.0000   -2.1257   -5.2606 C   0  0  0  0  0
    4.3059   -2.4698   -5.7101 C   0  0  0  0  0
    4.4319   -3.5807   -6.5654 C   0  0  0  0  0
    3.3347   -4.3090   -7.0200 C   0  0  0  0  0
    2.0600   -3.9519   -6.6142 C   0  0  0  0  0
    1.8992   -2.8762   -5.7439 C   0  0  0  0  0
    5.6438   -4.0051   -6.9550 F   0  0  0  0  0
    5.5134   -1.7600   -5.2539 C   0  0  0  0  0
    5.7141   -1.2778   -4.0364 N   0  0  0  0  0
    6.9320   -0.6556   -4.0384 N   0  0  0  0  0
    7.5069   -0.7501   -5.2231 N   0  0  0  0  0
    6.6406   -1.4442   -5.9845 N   0  0  0  0  0
    6.9871   -1.6970   -7.3552 C   0  0  0  0  0
    3.4149    1.7804   -0.3515 N   0  0  0  0  0
    3.4137    2.1701    0.9884 C   0  0  0  0  0
    4.0152    3.3572    1.2130 N   0  0  0  0  0
    3.9676    3.8739    2.4593 C   0  0  0  0  0
    3.3114    3.2711    3.5101 C   0  0  0  0  0
    2.7147    2.0404    3.2720 C   0  0  0  0  0
    2.8128    1.4267    2.0146 C   0  0  0  0  0
    2.2782    0.1291    1.8572 N   0  0  0  0  0
    2.7610   -0.9520    1.1749 C   0  0  0  0  0
    2.0252   -1.9463    1.1134 O   0  0  0  0  0
    4.1742   -1.0065    0.6336 C   0  0  0  0  0
    4.9680   -1.8963    1.4865 C   0  0  0  0  0
    5.6156   -2.5649    2.1791 N   0  0  0  0  0
    1.9064    1.2616    4.5893 Cl  0  0  0  0  0
    1.5334    3.8343   -0.5174 H   0  0  0  0  0
    0.7689    3.2232   -1.9914 H   0  0  0  0  0
    2.4674    3.7302   -2.0059 H   0  0  0  0  0
    1.3166    1.4078   -0.3692 H   0  0  0  0  0
    3.2079    2.2278   -3.5786 H   0  0  0  0  0
    3.5660    0.5873   -5.3454 H   0  0  0  0  0
    1.7502   -2.4510   -2.8818 H   0  0  0  0  0
    1.2833   -0.7962   -1.1705 H   0  0  0  0  0
    3.4894   -5.1609   -7.6752 H   0  0  0  0  0
    1.1949   -4.5186   -6.9487 H   0  0  0  0  0
    0.8897   -2.6258   -5.4143 H   0  0  0  0  0
    6.0867   -1.7630   -7.9666 H   0  0  0  0  0
    7.5608   -2.6270   -7.3970 H   0  0  0  0  0
    7.6063   -0.8749   -7.7282 H   0  0  0  0  0
    4.0332    2.4497   -0.8124 H   0  0  0  0  0
    4.4793    4.8238    2.5875 H   0  0  0  0  0
    3.2856    3.7374    4.4884 H   0  0  0  0  0
    1.5272   -0.1312    2.4910 H   0  0  0  0  0
    4.6721   -0.0437    0.6101 H   0  0  0  0  0
    4.1345   -1.3880   -0.3925 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 22  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 54  1  0  0  0
 32 55  1  0  0  0
 33 34  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL221984

>  <PubChem CID>
11466010

>  <Formula>
C24H20ClFN8O

>  <Molecular Weight>
490.927000

>  <IUPAC Name>
N-[4-chloro-2-[[(1R)-1-[4-[3-fluoro-2-(1-methyltetrazol-5-yl)phenyl]phenyl]ethyl]amino]pyridin-3-yl]-2-cyanoacetamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C3=NN=NN3C)NC4=NC=CC(=C4NC(=O)CC#N)Cl

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)C2=C(C(=CC=C2)F)C3=NN=NN3C)NC4=NC=CC(=C4NC(=O)CC#N)Cl

>  <InChI Std. ID>
InChI=1S/C24H20ClFN8O/c1-14(29-23-22(18(25)11-13-28-23)30-20(35)10-12-27)15-6-8-16(9-7-15)17-4-3-5-19(26)21(17)24-31-32-33-34(24)2/h3-9,11,13-14H,10H2,1-2H3,(H,28,29)(H,30,35)/t14-/m1/s1

>  <InChI Key>
LDODQIRPEQMWDH-CQSZACIVSA-N

