
 CHEMBL22630

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.1147   -1.1453    1.7789 C   0  0  0  0  0
   -0.4781    0.2252    1.5265 C   0  0  0  0  0
   -0.2815    0.4776    0.0385 C   0  0  0  0  0
    0.8333   -0.4891   -0.3558 C   0  0  0  0  0
    1.3004   -0.5163   -1.4882 O   0  0  0  0  0
    1.0450   -1.3883    0.6970 N   0  0  0  0  0
    1.9180   -2.5206    0.6797 C   0  0  0  0  0
    2.8248   -2.7304   -0.3703 C   0  0  0  0  0
    3.6771   -3.8438   -0.3919 C   0  0  0  0  0
    3.6513   -4.7711    0.6437 C   0  0  0  0  0
    2.7698   -4.5845    1.7008 C   0  0  0  0  0
    1.9176   -3.4781    1.7125 C   0  0  0  0  0
    1.0767   -3.3793    2.7537 F   0  0  0  0  0
   -1.4494    0.1412   -0.7815 N   0  0  0  0  0
   -2.5795    0.9277   -0.7173 C   0  0  0  0  0
   -2.6921    1.8513    0.0795 O   0  0  0  0  0
   -3.6745    0.6203   -1.6650 C   0  0  0  0  0
   -3.8422   -0.6219   -2.2765 C   0  0  0  0  0
   -4.9431   -0.8369   -3.1220 C   0  0  0  0  0
   -5.1645   -2.0769   -3.7478 C   0  0  0  0  0
   -6.2744   -2.2636   -4.5703 C   0  0  0  0  0
   -7.1648   -1.2155   -4.7733 C   0  0  0  0  0
   -6.9419    0.0166   -4.1526 C   0  0  0  0  0
   -5.8475    0.2295   -3.3264 C   0  0  0  0  0
   -5.6880    1.4287   -2.7419 N   0  0  0  0  0
   -4.6218    1.5992   -1.9213 C   0  0  0  0  0
    0.2142    1.2303    2.4047 C   0  0  0  0  0
   -0.0658    1.4506    3.5727 O   0  0  0  0  0
    1.2849    1.8231    1.8511 O   0  0  0  0  0
    0.6261   -1.1949    2.7455 H   0  0  0  0  0
   -0.6682   -1.9114    1.7288 H   0  0  0  0  0
   -1.5349    0.2530    1.8162 H   0  0  0  0  0
    0.0141    1.5044   -0.2011 H   0  0  0  0  0
    2.9083   -2.0371   -1.2017 H   0  0  0  0  0
    4.3633   -3.9779   -1.2256 H   0  0  0  0  0
    4.3140   -5.6322    0.6260 H   0  0  0  0  0
    2.7316   -5.2949    2.5210 H   0  0  0  0  0
   -1.2587   -0.3555   -1.6464 H   0  0  0  0  0
   -3.1516   -1.4362   -2.0794 H   0  0  0  0  0
   -4.4772   -2.9060   -3.5954 H   0  0  0  0  0
   -6.4455   -3.2245   -5.0492 H   0  0  0  0  0
   -8.0354   -1.3505   -5.4101 H   0  0  0  0  0
   -7.6444    0.8316   -4.3120 H   0  0  0  0  0
   -4.5562    2.5830   -1.4619 H   0  0  0  0  0
    1.6306    2.4060    2.5625 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 33  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 26  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 44  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL22630

>  <PubChem CID>
44458114

>  <Formula>
C21H16FN3O4

>  <Molecular Weight>
393.374000

>  <IUPAC Name>
(3S,4S)-1-(2-fluorophenyl)-5-oxo-4-(quinoline-3-carbonylamino)pyrrolidine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C(C(=O)N1C2=CC=CC=C2F)NC(=O)C3=CC4=CC=CC=C4N=C3)C(=O)O

>  <Isomeric SMILES>
C1[C@@H]([C@@H](C(=O)N1C2=CC=CC=C2F)NC(=O)C3=CC4=CC=CC=C4N=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H16FN3O4/c22-15-6-2-4-8-17(15)25-11-14(21(28)29)18(20(25)27)24-19(26)13-9-12-5-1-3-7-16(12)23-10-13/h1-10,14,18H,11H2,(H,24,26)(H,28,29)/t14-,18-/m0/s1

>  <InChI Key>
AWUOWMONZJSVLQ-KSSFIOAISA-N

