
 CHEMBL3953493

 58 62  0  0  0  0  0  0  0  0999 V2000
    9.1931   -0.6781    3.8432 C   0  0  0  0  0
    9.0128    0.1334    2.6022 C   0  0  0  0  0
    7.8899   -0.7813    3.0763 C   0  0  0  0  0
    7.6151   -2.0321    2.2469 C   0  0  0  0  0
    7.3481   -1.9558    0.8642 C   0  0  0  0  0
    7.1167   -3.1018    0.0982 C   0  0  0  0  0
    7.1329   -4.3634    0.6982 C   0  0  0  0  0
    7.3839   -4.4681    2.0687 C   0  0  0  0  0
    7.6164   -3.3133    2.8275 C   0  0  0  0  0
    6.8815   -5.5500   -0.1542 C   0  0  0  0  0
    6.7968   -5.5496   -1.3683 O   0  0  0  0  0
    6.7150   -6.6792    0.5566 O   0  0  0  0  0
    6.7055   -0.1454    3.5823 N   0  0  0  0  0
    6.0843   -0.4869    4.7774 C   0  0  0  0  0
    6.5268   -1.3322    5.5528 O   0  0  0  0  0
    4.7523    0.2806    5.0071 C   0  0  0  0  0
    3.5789   -0.7138    5.1239 C   0  0  0  0  0
    2.9547   -0.8056    6.4831 C   0  0  0  0  0
    3.6030   -1.6069    7.5774 C   0  0  0  0  0
    3.6079   -0.0992    7.6427 C   0  0  0  0  0
    4.8790    0.6621    7.4172 C   0  0  0  0  0
    4.9149    1.2912    6.0883 N   0  0  0  0  0
    3.9318    2.3864    6.0077 C   0  0  0  0  0
    4.0850    3.2188    4.7505 C   0  0  0  0  0
    5.2693    3.9280    4.5080 C   0  0  0  0  0
    5.4415    4.6309    3.3143 C   0  0  0  0  0
    4.4311    4.6393    2.3420 C   0  0  0  0  0
    3.2357    3.9506    2.5985 C   0  0  0  0  0
    3.0624    3.2505    3.7929 C   0  0  0  0  0
    4.6200    5.3463    1.0231 C   0  0  0  0  0
    4.6167    4.4788   -0.0279 F   0  0  0  0  0
    3.6348    6.2495    0.7650 F   0  0  0  0  0
    5.7925    6.0333    0.9329 F   0  0  0  0  0
    9.8863   -1.5108    3.8072 H   0  0  0  0  0
    9.1797   -0.1671    4.7991 H   0  0  0  0  0
    9.5922   -0.1510    1.7310 H   0  0  0  0  0
    8.8896    1.2042    2.7146 H   0  0  0  0  0
    7.3304   -0.9832    0.3786 H   0  0  0  0  0
    6.9230   -3.0029   -0.9682 H   0  0  0  0  0
    7.4039   -5.4385    2.5585 H   0  0  0  0  0
    7.8048   -3.4103    3.8977 H   0  0  0  0  0
    6.5308   -7.3599   -0.1241 H   0  0  0  0  0
    6.3073    0.5959    3.0205 H   0  0  0  0  0
    4.5856    0.8117    4.0627 H   0  0  0  0  0
    3.8709   -1.7164    4.7893 H   0  0  0  0  0
    2.7922   -0.3796    4.4347 H   0  0  0  0  0
    1.8718   -0.8231    6.4338 H   0  0  0  0  0
    2.9527   -2.1422    8.2606 H   0  0  0  0  0
    4.5324   -2.1234    7.3624 H   0  0  0  0  0
    2.9601    0.3822    8.3662 H   0  0  0  0  0
    4.9862    1.4279    8.1965 H   0  0  0  0  0
    5.7476    0.0087    7.5533 H   0  0  0  0  0
    4.0698    3.0740    6.8537 H   0  0  0  0  0
    2.9022    2.0154    6.0835 H   0  0  0  0  0
    6.0709    3.9123    5.2452 H   0  0  0  0  0
    6.3766    5.1624    3.1431 H   0  0  0  0  0
    2.4369    3.9482    1.8580 H   0  0  0  0  0
    2.1328    2.7107    3.9628 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 22  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
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 18 20  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 20 50  1  0  0  0
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 21 52  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3953493

>  <PubChem CID>
71186249

>  <Formula>
C25H25F3N2O3

>  <Molecular Weight>
458.481000

>  <IUPAC Name>
4-[1-[[4-[[4-(trifluoromethyl)phenyl]methyl]-4-azabicyclo[4.1.0]heptane-3-carbonyl]amino]cyclopropyl]benzoic acid

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1(C2=CC=C(C=C2)C(=O)O)NC(=O)C3CC4CC4CN3CC5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC1(C2=CC=C(C=C2)C(=O)O)NC(=O)C3CC4CC4CN3CC5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H25F3N2O3/c26-25(27,28)20-5-1-15(2-6-20)13-30-14-18-11-17(18)12-21(30)22(31)29-24(9-10-24)19-7-3-16(4-8-19)23(32)33/h1-8,17-18,21H,9-14H2,(H,29,31)(H,32,33)

>  <InChI Key>
BEUQPJMSVYNQEM-UHFFFAOYSA-N

