
 NVP-QAV680

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.2321   -0.7973   -0.7681 C   0  0  0  0  0
    2.6795   -0.6539   -0.4418 C   0  0  0  0  0
    3.6592   -1.6378   -0.3303 C   0  0  0  0  0
    4.8972   -0.9734   -0.0702 C   0  0  0  0  0
    4.6267    0.3871    0.0290 C   0  0  0  0  0
    3.2776    0.5651   -0.1686 N   0  0  0  0  0
    2.6299    1.8745   -0.1473 C   0  0  0  0  0
    1.6029    2.0023    0.9573 C   0  0  0  0  0
    1.9626    1.8188    2.3029 C   0  0  0  0  0
    1.0117    1.9494    3.3176 C   0  0  0  0  0
   -0.3077    2.2641    2.9861 C   0  0  0  0  0
   -0.6780    2.4804    1.6577 C   0  0  0  0  0
    0.2773    2.3500    0.6486 C   0  0  0  0  0
   -1.5190    2.4488    4.2729 S   0  0  0  0  0
   -0.8162    2.8036    5.4906 O   0  0  0  0  0
   -2.5830    3.2899    3.7563 O   0  0  0  0  0
   -2.1633    0.8079    4.4657 C   0  0  0  0  0
    5.5154    1.3730    0.2755 N   0  0  0  0  0
    6.7840    0.9288    0.4123 C   0  0  0  0  0
    7.1910   -0.3944    0.3328 C   0  0  0  0  0
    6.2340   -1.3791    0.0924 C   0  0  0  0  0
    3.4630   -3.1177   -0.4574 C   0  0  0  0  0
    3.6391   -3.6189   -1.8693 C   0  0  0  0  0
    4.3620   -3.1736   -2.7449 O   0  0  0  0  0
    2.9245   -4.7433   -2.1008 O   0  0  0  0  0
    1.0458   -1.7272   -1.3149 H   0  0  0  0  0
    0.8791    0.0198   -1.4040 H   0  0  0  0  0
    0.6347   -0.8198    0.1482 H   0  0  0  0  0
    2.1801    2.0138   -1.1371 H   0  0  0  0  0
    3.3865    2.6568   -0.0252 H   0  0  0  0  0
    2.9924    1.5775    2.5662 H   0  0  0  0  0
    1.3120    1.8146    4.3547 H   0  0  0  0  0
   -1.6975    2.7596    1.3997 H   0  0  0  0  0
   -0.0201    2.5251   -0.3838 H   0  0  0  0  0
   -2.6068    0.4850    3.5219 H   0  0  0  0  0
   -2.9289    0.8345    5.2444 H   0  0  0  0  0
   -1.3545    0.1386    4.7646 H   0  0  0  0  0
    7.5163    1.7116    0.5968 H   0  0  0  0  0
    8.2368   -0.6561    0.4500 H   0  0  0  0  0
    6.5201   -2.4223    0.0137 H   0  0  0  0  0
    2.4548   -3.3765   -0.1126 H   0  0  0  0  0
    4.1725   -3.6551    0.1816 H   0  0  0  0  0
    3.1463   -4.9690   -3.0290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4 21  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 35  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
NVP-QAV680

>  <PubChem CID>
11508736

>  <Formula>
C18H18N2O4S

>  <Molecular Weight>
358.412000

>  <IUPAC Name>
2-[2-methyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolo[2,3-b]pyridin-3-yl]acetic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC3=CC=C(C=C3)S(=O)(=O)C)N=CC=C2)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C18H18N2O4S/c1-12-16(10-17(21)22)15-4-3-9-19-18(15)20(12)11-13-5-7-14(8-6-13)25(2,23)24/h3-9H,10-11H2,1-2H3,(H,21,22)

>  <InChI Key>
YOPFAMROKXHVCQ-UHFFFAOYSA-N

