
 CHEMBL473532

 51 53  0  0  0  0  0  0  0  0999 V2000
    8.0843    3.1433    4.5936 C   0  0  0  0  0
    8.0393    3.3870    3.1571 N   0  0  0  0  0
    9.3047    3.7451    2.5192 C   0  0  0  0  0
   10.1398    2.5247    2.1941 C   0  0  0  0  0
    9.9345    1.8292    0.9923 C   0  0  0  0  0
   10.6811    0.6863    0.6956 C   0  0  0  0  0
   11.6274    0.2225    1.6055 C   0  0  0  0  0
   11.8365    0.8941    2.8079 C   0  0  0  0  0
   11.0984    2.0442    3.0996 C   0  0  0  0  0
   12.5417   -1.1905    1.2469 Cl  0  0  0  0  0
    6.9109    3.2485    2.3458 C   0  0  0  0  0
    6.9305    3.5898    1.1578 O   0  0  0  0  0
    5.6128    2.7074    3.0005 C   0  0  0  0  0
    4.9321    3.7855    3.8507 C   0  0  0  0  0
    4.0296    4.4986    2.8496 C   0  0  0  0  0
    3.5322    3.3680    1.9646 C   0  0  0  0  0
    4.5795    2.3628    2.0211 N   0  0  0  0  0
    4.6927    1.2302    1.2452 C   0  0  0  0  0
    5.7024    0.5309    1.2670 O   0  0  0  0  0
    3.5628    0.9430    0.5126 N   0  0  0  0  0
    3.4641   -0.0803   -0.4515 C   0  0  0  0  0
    2.2226   -0.6953   -0.6360 C   0  0  0  0  0
    2.0560   -1.7328   -1.5499 C   0  0  0  0  0
    3.1402   -2.1583   -2.3301 C   0  0  0  0  0
    4.3762   -1.5053   -2.1832 C   0  0  0  0  0
    4.5397   -0.4799   -1.2446 C   0  0  0  0  0
    2.9940   -3.2903   -3.3160 C   0  0  0  0  0
    3.0693   -2.8682   -4.6077 F   0  0  0  0  0
    3.9616   -4.2375   -3.1727 F   0  0  0  0  0
    1.8079   -3.9520   -3.2074 F   0  0  0  0  0
    1.1733   -0.3097    0.1080 F   0  0  0  0  0
    7.1360    2.8031    5.0044 H   0  0  0  0  0
    8.3557    4.0826    5.0874 H   0  0  0  0  0
    8.8410    2.3881    4.8182 H   0  0  0  0  0
    9.8559    4.4201    3.1855 H   0  0  0  0  0
    9.1275    4.3138    1.5985 H   0  0  0  0  0
    9.1800    2.1718    0.2847 H   0  0  0  0  0
   10.5097    0.1609   -0.2403 H   0  0  0  0  0
   12.5681    0.5261    3.5223 H   0  0  0  0  0
   11.2691    2.5559    4.0435 H   0  0  0  0  0
    5.8560    1.8066    3.5741 H   0  0  0  0  0
    5.6182    4.4836    4.3376 H   0  0  0  0  0
    4.3161    3.3114    4.6253 H   0  0  0  0  0
    3.2141    5.0481    3.3278 H   0  0  0  0  0
    4.6192    5.2095    2.2588 H   0  0  0  0  0
    2.6136    2.9276    2.3669 H   0  0  0  0  0
    3.3566    3.6852    0.9321 H   0  0  0  0  0
    2.6918    1.2050    0.9528 H   0  0  0  0  0
    1.0820   -2.2078   -1.6356 H   0  0  0  0  0
    5.2279   -1.8004   -2.7966 H   0  0  0  0  0
    5.5089    0.0073   -1.1543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 31  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL473532

>  <PubChem CID>
25233755

>  <Formula>
C21H20ClF4N3O2

>  <Molecular Weight>
457.854000

>  <IUPAC Name>
(2R)-2-N-[(4-chlorophenyl)methyl]-1-N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-N-methylpyrrolidine-1,2-dicarboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)Cl)C(=O)C2CCCN2C(=O)NC3=C(C=C(C=C3)C(F)(F)F)F

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)Cl)C(=O)[C@H]2CCCN2C(=O)NC3=C(C=C(C=C3)C(F)(F)F)F

>  <InChI Std. ID>
InChI=1S/C21H20ClF4N3O2/c1-28(12-13-4-7-15(22)8-5-13)19(30)18-3-2-10-29(18)20(31)27-17-9-6-14(11-16(17)23)21(24,25)26/h4-9,11,18H,2-3,10,12H2,1H3,(H,27,31)/t18-/m1/s1

>  <InChI Key>
CBWXWWZGSKPBOX-GOSISDBHSA-N

