
 CHEMBL3115388

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.8682   -1.2857   -0.5626 C   0  0  0  0  0
    2.6712   -0.0192   -0.2287 C   0  0  0  0  0
    1.8367    1.1862   -0.0981 N   0  0  0  0  0
    0.8866    1.2451    1.0362 C   0  0  0  0  0
   -0.3100    0.3357    0.8052 C   0  0  0  0  0
   -0.2051   -1.0404    0.5877 C   0  0  0  0  0
    1.0118   -1.7160    0.5432 N   0  0  0  0  0
   -1.2864   -1.8220    0.3972 N   0  0  0  0  0
   -2.5273   -1.2641    0.3862 C   0  0  0  0  0
   -2.7125    0.0989    0.5817 C   0  0  0  0  0
   -1.5962    0.8993    0.7934 C   0  0  0  0  0
   -3.7416   -2.1472    0.1461 C   0  0  0  0  0
   -4.6276   -2.1052    1.1860 F   0  0  0  0  0
   -4.4578   -1.7599   -0.9516 F   0  0  0  0  0
   -3.4603   -3.4671   -0.0448 F   0  0  0  0  0
    1.5115    1.0283    2.4201 C   0  0  0  0  0
    2.5200    2.1011    2.7036 C   0  0  0  0  0
    3.7123    2.0487    2.4511 O   0  0  0  0  0
    1.9782    3.1902    3.2776 O   0  0  0  0  0
    1.6734    2.1351   -1.1112 C   0  0  0  0  0
    0.7790    2.9868   -1.0591 O   0  0  0  0  0
    2.6468    2.1623   -2.2830 C   0  0  0  0  0
    2.1223    1.4805   -3.5228 C   0  0  0  0  0
    1.1098    2.0896   -4.2802 C   0  0  0  0  0
    0.6359    1.4923   -5.4502 C   0  0  0  0  0
    1.1826    0.2859   -5.8883 C   0  0  0  0  0
    2.1780   -0.3365   -5.1345 C   0  0  0  0  0
    2.6488    0.2586   -3.9612 C   0  0  0  0  0
   -0.2970    2.2067   -6.1662 O   0  0  0  0  0
   -1.3383    1.5273   -6.7542 C   0  0  0  0  0
   -1.7226    1.9592   -8.0272 C   0  0  0  0  0
   -2.8046    1.3572   -8.6694 C   0  0  0  0  0
   -3.4999    0.3384   -8.0270 C   0  0  0  0  0
   -3.1392   -0.0837   -6.7511 C   0  0  0  0  0
   -2.0596    0.5202   -6.1042 C   0  0  0  0  0
   -4.5403   -0.2381   -8.6425 F   0  0  0  0  0
    2.5791   -2.0975   -0.7549 H   0  0  0  0  0
    1.2868   -1.1535   -1.4838 H   0  0  0  0  0
    3.4250    0.1116   -1.0032 H   0  0  0  0  0
    3.2293   -0.1542    0.7032 H   0  0  0  0  0
    0.5005    2.2726    1.0658 H   0  0  0  0  0
    1.4806   -1.6604    1.4391 H   0  0  0  0  0
   -3.7072    0.5358    0.5628 H   0  0  0  0  0
   -1.7327    1.9706    0.9323 H   0  0  0  0  0
    2.0091    0.0620    2.5370 H   0  0  0  0  0
    0.7444    1.0574    3.2054 H   0  0  0  0  0
    2.7281    3.8132    3.3894 H   0  0  0  0  0
    3.6376    1.7958   -2.0041 H   0  0  0  0  0
    2.8259    3.2203   -2.5217 H   0  0  0  0  0
    0.6905    3.0443   -3.9658 H   0  0  0  0  0
    0.8534   -0.1690   -6.8183 H   0  0  0  0  0
    2.6021   -1.2783   -5.4743 H   0  0  0  0  0
    3.4465   -0.2330   -3.4104 H   0  0  0  0  0
   -1.1794    2.7643   -8.5150 H   0  0  0  0  0
   -3.1132    1.6795   -9.6584 H   0  0  0  0  0
   -3.7054   -0.8719   -6.2652 H   0  0  0  0  0
   -1.7955    0.2086   -5.0972 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 44  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 54  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 56  1  0  0  0
 35 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3115388

>  <PubChem CID>
76328698

>  <Formula>
C25H21F4N3O4

>  <Molecular Weight>
503.454000

>  <IUPAC Name>
2-[(5R)-4-[2-[3-(4-fluorophenoxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CN(C(C2=C(N1)N=C(C=C2)C(F)(F)F)CC(=O)O)C(=O)CC3=CC(=CC=C3)OC4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN([C@@H](C2=C(N1)N=C(C=C2)C(F)(F)F)CC(=O)O)C(=O)CC3=CC(=CC=C3)OC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C25H21F4N3O4/c26-16-4-6-17(7-5-16)36-18-3-1-2-15(12-18)13-22(33)32-11-10-30-24-19(20(32)14-23(34)35)8-9-21(31-24)25(27,28)29/h1-9,12,20H,10-11,13-14H2,(H,30,31)(H,34,35)/t20-/m1/s1

>  <InChI Key>
DZNWQESWFVZQIO-HXUWFJFHSA-N

