
 CHEMBL2182030

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.5917   -1.0753   -0.1612 C   0  0  0  0  0
    3.0006   -0.6374   -0.0545 C   0  0  0  0  0
    3.6237    0.5970   -0.1759 C   0  0  0  0  0
    4.9907    0.2844   -0.1171 N   0  0  0  0  0
    5.1400   -1.0569   -0.0154 N   0  0  0  0  0
    3.9492   -1.6141    0.0703 N   0  0  0  0  0
    6.1357    1.1258   -0.1643 C   0  0  0  0  0
    6.0768    2.4958    0.1087 C   0  0  0  0  0
    7.2385    3.2825    0.0157 C   0  0  0  0  0
    8.4822    2.7288   -0.3385 C   0  0  0  0  0
    8.5244    1.3451   -0.5674 C   0  0  0  0  0
    7.3763    0.5524   -0.4780 C   0  0  0  0  0
    9.7066    3.5514   -0.4566 C   0  0  0  0  0
   10.0178    4.5544    0.4709 C   0  0  0  0  0
   11.1960    5.3087    0.3587 C   0  0  0  0  0
   12.1266    5.0893   -0.6714 C   0  0  0  0  0
   11.8129    4.0808   -1.5936 C   0  0  0  0  0
   10.6257    3.3400   -1.4976 C   0  0  0  0  0
   13.4185    5.9133   -0.7600 C   0  0  0  0  0
   13.9257    6.3297   -2.1434 C   0  0  0  0  0
   13.2748    7.3508   -1.2663 C   0  0  0  0  0
   14.4123    5.7059    0.3504 C   0  0  0  0  0
   14.1497    5.8181    1.5366 O   0  0  0  0  0
   15.6667    5.4250   -0.0659 O   0  0  0  0  0
    3.0759    1.8442   -0.4697 N   0  0  0  0  0
    1.7743    2.3134   -0.1498 C   0  0  0  0  0
    1.4663    3.3990   -0.6046 O   0  0  0  0  0
    1.0553    1.5483    0.6881 O   0  0  0  0  0
   -0.2327    2.0572    1.0739 C   0  0  0  0  0
   -1.3113    1.3991    0.2160 C   0  0  0  0  0
   -0.3467    1.8267    2.5632 C   0  0  0  0  0
   -0.0009    2.8675    3.4438 C   0  0  0  0  0
   -0.0448    2.6806    4.8273 C   0  0  0  0  0
   -0.4304    1.4501    5.3550 C   0  0  0  0  0
   -0.7675    0.4062    4.4975 C   0  0  0  0  0
   -0.7171    0.5971    3.1185 C   0  0  0  0  0
   -1.0132   -0.4433    2.3282 F   0  0  0  0  0
    1.5377   -2.1220   -0.4808 H   0  0  0  0  0
    1.0461   -0.4870   -0.9043 H   0  0  0  0  0
    1.0915   -1.0045    0.8078 H   0  0  0  0  0
    5.1731    2.9868    0.4545 H   0  0  0  0  0
    7.1642    4.3490    0.2277 H   0  0  0  0  0
    9.4685    0.8579   -0.8106 H   0  0  0  0  0
    7.4777   -0.5148   -0.6768 H   0  0  0  0  0
    9.3622    4.7507    1.3163 H   0  0  0  0  0
   11.4043    6.0694    1.1113 H   0  0  0  0  0
   12.4984    3.8596   -2.4088 H   0  0  0  0  0
   10.4312    2.5867   -2.2590 H   0  0  0  0  0
   13.3869    6.0175   -3.0300 H   0  0  0  0  0
   14.9965    6.4040   -2.3036 H   0  0  0  0  0
   13.9068    8.1154   -0.8292 H   0  0  0  0  0
   12.2909    7.7062   -1.5512 H   0  0  0  0  0
   16.1749    5.3712    0.7700 H   0  0  0  0  0
    3.6392    2.5211   -0.9615 H   0  0  0  0  0
   -0.3041    3.1406    0.9006 H   0  0  0  0  0
   -1.2097    0.3100    0.1848 H   0  0  0  0  0
   -1.2181    1.7343   -0.8236 H   0  0  0  0  0
   -2.3170    1.6494    0.5693 H   0  0  0  0  0
    0.3083    3.8384    3.0596 H   0  0  0  0  0
    0.2249    3.4957    5.4955 H   0  0  0  0  0
   -0.4633    1.3041    6.4321 H   0  0  0  0  0
   -1.0622   -0.5606    4.8951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 53  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 33 34  2  0  0  0
 33 60  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2182030

>  <PubChem CID>
71461120

>  <Formula>
C28H25FN4O4

>  <Molecular Weight>
500.530000

>  <IUPAC Name>
1-[4-[4-[5-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-4-methyltriazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O)NC(=O)OC(C)C5=CC=CC=C5F

>  <Isomeric SMILES>
CC1=C(N(N=N1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4(CC4)C(=O)O)NC(=O)O[C@H](C)C5=CC=CC=C5F

>  <InChI Std. ID>
InChI=1S/C28H25FN4O4/c1-17-25(30-27(36)37-18(2)23-5-3-4-6-24(23)29)33(32-31-17)22-13-9-20(10-14-22)19-7-11-21(12-8-19)28(15-16-28)26(34)35/h3-14,18H,15-16H2,1-2H3,(H,30,36)(H,34,35)/t18-/m1/s1

>  <InChI Key>
DHWSJRFMKGNOLK-GOSISDBHSA-N

