
 CHEMBL3356408

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.8054   -1.3174   -0.5944 C   0  0  0  0  0
    2.6301   -0.0495   -0.3082 C   0  0  0  0  0
    1.8354    1.1908   -0.2322 N   0  0  0  0  0
    0.8601    1.3120    0.8779 C   0  0  0  0  0
   -0.3661    0.4603    0.5866 C   0  0  0  0  0
   -0.3114   -0.9243    0.4081 C   0  0  0  0  0
    0.8745   -1.6510    0.4844 N   0  0  0  0  0
   -1.4006   -1.6517    0.0924 N   0  0  0  0  0
   -2.5967   -1.0284   -0.0845 C   0  0  0  0  0
   -2.7315    0.3452    0.0770 C   0  0  0  0  0
   -1.6084    1.0903    0.4159 C   0  0  0  0  0
   -3.8113   -1.8457   -0.4946 C   0  0  0  0  0
   -4.8337   -1.7452    0.4072 F   0  0  0  0  0
   -4.3405   -1.4296   -1.6839 F   0  0  0  0  0
   -3.5804   -3.1813   -0.6421 F   0  0  0  0  0
    1.4216    1.0758    2.2847 C   0  0  0  0  0
    2.4202    2.1405    2.6224 C   0  0  0  0  0
    3.6223    2.0821    2.4244 O   0  0  0  0  0
    1.8602    3.2274    3.1810 O   0  0  0  0  0
    1.7339    2.1369   -1.2553 C   0  0  0  0  0
    0.9755    3.1101   -1.1565 O   0  0  0  0  0
    2.5535    1.9884   -2.5329 C   0  0  0  0  0
    1.7454    1.3919   -3.6609 C   0  0  0  0  0
    0.7900    2.1685   -4.3331 C   0  0  0  0  0
    0.0073    1.6178   -5.3495 C   0  0  0  0  0
    0.1589    0.2765   -5.6993 C   0  0  0  0  0
    1.1043   -0.5135   -5.0376 C   0  0  0  0  0
    1.9028    0.0502   -4.0314 C   0  0  0  0  0
    1.2861   -1.9502   -5.3454 C   0  0  0  0  0
    2.0370   -2.7097   -4.7578 O   0  0  0  0  0
    0.5267   -2.3692   -6.3728 O   0  0  0  0  0
    2.5014   -2.1582   -0.6957 H   0  0  0  0  0
    1.2743   -1.2353   -1.5492 H   0  0  0  0  0
    3.4019    0.0316   -1.0724 H   0  0  0  0  0
    3.1721   -0.1594    0.6368 H   0  0  0  0  0
    0.5184    2.3549    0.8925 H   0  0  0  0  0
    1.2947   -1.5712    1.4012 H   0  0  0  0  0
   -3.6896    0.8341   -0.0772 H   0  0  0  0  0
   -1.6990    2.1711    0.5127 H   0  0  0  0  0
    1.9096    0.1073    2.4193 H   0  0  0  0  0
    0.6208    1.1054    3.0356 H   0  0  0  0  0
    2.6076    3.8456    3.3284 H   0  0  0  0  0
    3.4904    1.4513   -2.3832 H   0  0  0  0  0
    2.8760    2.9969   -2.8266 H   0  0  0  0  0
    0.6412    3.2123   -4.0562 H   0  0  0  0  0
   -0.7302    2.2330   -5.8592 H   0  0  0  0  0
   -0.4691   -0.1443   -6.4810 H   0  0  0  0  0
    2.6426   -0.5724   -3.5318 H   0  0  0  0  0
    0.7359   -3.3234   -6.4513 H   0  0  0  0  0
  1  2  1  0  0  0
  1  7  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  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 36  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 37  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 38  1  0  0  0
 11 39  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 40  1  0  0  0
 16 41  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 48  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356408

>  <PubChem CID>
118721526

>  <Formula>
C20H18F3N3O5

>  <Molecular Weight>
437.375000

>  <IUPAC Name>
3-[2-[(5R)-5-(carboxymethyl)-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]-2-oxoethyl]benzoic acid

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
3

>  <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)C(=O)O

>  <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)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H18F3N3O5/c21-20(22,23)15-5-4-13-14(10-17(28)29)26(7-6-24-18(13)25-15)16(27)9-11-2-1-3-12(8-11)19(30)31/h1-5,8,14H,6-7,9-10H2,(H,24,25)(H,28,29)(H,30,31)/t14-/m1/s1

>  <InChI Key>
BUUHEMAERBFGQP-CQSZACIVSA-N

