
 CHEMBL2011456

 57 60  0  0  0  0  0  0  0  0999 V2000
    2.5800   -0.6513   -1.4495 C   0  0  0  0  0
    2.2324    0.6726   -1.8562 O   0  0  0  0  0
    2.9838    1.6034   -1.1876 C   0  0  0  0  0
    2.3777    2.5006   -0.2973 C   0  0  0  0  0
    3.1424    3.5170    0.2956 C   0  0  0  0  0
    4.5001    3.6650   -0.0245 C   0  0  0  0  0
    5.0942    2.7578   -0.9127 C   0  0  0  0  0
    4.3391    1.7393   -1.4981 C   0  0  0  0  0
    5.3126    4.7756    0.5872 C   0  0  0  0  0
    5.8428    4.4311    1.9526 C   0  0  0  0  0
    5.2597    4.5891    3.0130 O   0  0  0  0  0
    7.0711    3.8808    1.9164 O   0  0  0  0  0
    0.9234    2.3944    0.0388 C   0  0  0  0  0
    0.4946    1.2443    0.4366 N   0  0  0  0  0
   -0.9170    1.1488    0.7722 C   0  0  0  0  0
   -1.1531    1.8758    2.0837 C   0  0  0  0  0
   -1.3331    1.2358    3.1233 O   0  0  0  0  0
   -1.2443    3.2714    2.0245 N   0  0  0  0  0
   -0.8572    4.0510    0.8712 C   0  0  0  0  0
   -1.4258    5.3278    0.6768 C   0  0  0  0  0
   -1.1302    6.1241   -0.4347 C   0  0  0  0  0
   -0.2524    5.6656   -1.4005 C   0  0  0  0  0
    0.3502    4.4239   -1.2337 C   0  0  0  0  0
    0.0844    3.6289   -0.0965 C   0  0  0  0  0
   -1.7867    3.9296    3.2241 C   0  0  0  0  0
   -3.3033    4.0645    3.2274 C   0  0  0  0  0
   -4.1343    2.9378    3.1718 C   0  0  0  0  0
   -5.5237    3.0745    3.1288 C   0  0  0  0  0
   -6.1152    4.3373    3.1354 C   0  0  0  0  0
   -5.3045    5.4641    3.2585 C   0  0  0  0  0
   -3.9116    5.3263    3.3155 C   0  0  0  0  0
   -7.4776    4.3339    3.0467 O   0  0  0  0  0
   -8.0853    5.5123    2.5451 C   0  0  0  0  0
   -9.3834    5.2490    2.2753 F   0  0  0  0  0
   -8.0416    6.5055    3.4585 F   0  0  0  0  0
   -7.4974    5.9268    1.4022 F   0  0  0  0  0
    3.4590   -0.9971   -2.0038 H   0  0  0  0  0
    1.7430   -1.3108   -1.6996 H   0  0  0  0  0
    2.7592   -0.7247   -0.3700 H   0  0  0  0  0
    2.6784    4.1964    1.0081 H   0  0  0  0  0
    6.1492    2.8461   -1.1664 H   0  0  0  0  0
    4.8064    1.0685   -2.2128 H   0  0  0  0  0
    4.7064    5.6860    0.6745 H   0  0  0  0  0
    6.1483    5.0535   -0.0673 H   0  0  0  0  0
    7.2654    3.6727    2.8553 H   0  0  0  0  0
   -1.1762    0.0931    0.9162 H   0  0  0  0  0
   -1.5820    1.5175   -0.0175 H   0  0  0  0  0
   -2.1529    5.7356    1.3671 H   0  0  0  0  0
   -1.6057    7.0953   -0.5459 H   0  0  0  0  0
   -0.0300    6.2714   -2.2753 H   0  0  0  0  0
    1.0425    4.0810   -2.0014 H   0  0  0  0  0
   -1.3026    4.9069    3.3466 H   0  0  0  0  0
   -1.5026    3.3636    4.1202 H   0  0  0  0  0
   -3.7138    1.9358    3.1640 H   0  0  0  0  0
   -6.1439    2.1820    3.0741 H   0  0  0  0  0
   -5.7176    6.4663    3.3192 H   0  0  0  0  0
   -3.3042    6.2241    3.4166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 45  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 15 47  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  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 51  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 28 29  2  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2011456

>  <PubChem CID>
70691517

>  <Formula>
C26H21F3N2O5

>  <Molecular Weight>
498.458000

>  <IUPAC Name>
2-[4-methoxy-3-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CC(=O)O)C2=NCC(=O)N(C3=CC=CC=C32)CC4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CC(=O)O)C2=NCC(=O)N(C3=CC=CC=C32)CC4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H21F3N2O5/c1-35-22-11-8-17(13-24(33)34)12-20(22)25-19-4-2-3-5-21(19)31(23(32)14-30-25)15-16-6-9-18(10-7-16)36-26(27,28)29/h2-12H,13-15H2,1H3,(H,33,34)

>  <InChI Key>
BAKJCGFRICITDM-UHFFFAOYSA-N

