
 CHEMBL597009

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.1549    1.8109   -2.1374 C   0  0  0  0  0
    0.9262    2.9855   -1.7187 N   0  0  0  0  0
    0.0728    4.1759   -1.7932 C   0  0  0  0  0
    1.4793    2.8142   -0.3598 C   0  0  0  0  0
    2.4553    1.6383   -0.2209 C   0  0  0  0  0
    3.1133    1.9048    1.1311 C   0  0  0  0  0
    3.1832    3.3609    1.2072 N   0  0  0  0  0
    2.3612    3.9816    0.1658 C   0  0  0  0  0
    3.8188    4.0568    2.2150 C   0  0  0  0  0
    4.1518    3.3947    3.4226 C   0  0  0  0  0
    4.8049    4.2044    4.3523 C   0  0  0  0  0
    5.2269    3.8370    5.6073 C   0  0  0  0  0
    5.7936    4.9797    6.1043 N   0  0  0  0  0
    5.7742    6.0378    5.2726 N   0  0  0  0  0
    5.1470    5.5903    4.1743 C   0  0  0  0  0
    4.8210    6.2593    2.9882 C   0  0  0  0  0
    4.1510    5.4466    2.0379 C   0  0  0  0  0
    5.1826    2.4120    6.6178 S   0  0  0  0  0
    6.4196    2.4550    7.3690 O   0  0  0  0  0
    3.9005    2.5236    7.2888 O   0  0  0  0  0
    5.1721    0.9666    5.5890 C   0  0  0  0  0
    4.0406    0.1379    5.6769 C   0  0  0  0  0
    3.9211   -0.9690    4.8480 C   0  0  0  0  0
    4.9281   -1.2530    3.9311 C   0  0  0  0  0
    6.0747   -0.4482    3.8362 C   0  0  0  0  0
    7.0662   -0.7733    2.8967 C   0  0  0  0  0
    8.2205   -0.0049    2.7732 C   0  0  0  0  0
    8.4010    1.0979    3.5935 C   0  0  0  0  0
    7.4239    1.4369    4.5327 C   0  0  0  0  0
    6.2296    0.6841    4.6788 C   0  0  0  0  0
    0.7920    0.9238   -2.2114 H   0  0  0  0  0
   -0.2654    1.9619   -3.1384 H   0  0  0  0  0
   -0.6697    1.5922   -1.4492 H   0  0  0  0  0
   -0.3416    4.2915   -2.8012 H   0  0  0  0  0
    0.6480    5.0865   -1.5968 H   0  0  0  0  0
   -0.7607    4.1301   -1.0827 H   0  0  0  0  0
    0.6561    2.6618    0.3551 H   0  0  0  0  0
    3.2092    1.6636   -1.0185 H   0  0  0  0  0
    1.9673    0.6594   -0.2382 H   0  0  0  0  0
    2.4856    1.5067    1.9366 H   0  0  0  0  0
    4.1038    1.4393    1.1788 H   0  0  0  0  0
    1.7309    4.7852    0.5634 H   0  0  0  0  0
    3.0043    4.3800   -0.6280 H   0  0  0  0  0
    3.8935    2.3628    3.5968 H   0  0  0  0  0
    6.2223    5.0918    7.0186 H   0  0  0  0  0
    5.0622    7.2979    2.8123 H   0  0  0  0  0
    3.8990    5.9249    1.0914 H   0  0  0  0  0
    3.2379    0.3557    6.3802 H   0  0  0  0  0
    3.0436   -1.6081    4.9114 H   0  0  0  0  0
    4.8134   -2.1236    3.2871 H   0  0  0  0  0
    6.9481   -1.6383    2.2466 H   0  0  0  0  0
    8.9783   -0.2712    2.0412 H   0  0  0  0  0
    9.3037    1.6985    3.5095 H   0  0  0  0  0
    7.6321    2.3029    5.1558 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL597009

>  <PubChem CID>
25117677

>  <Formula>
C23H24N4O2S

>  <Molecular Weight>
420.531000

>  <IUPAC Name>
(3S)-N,N-dimethyl-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-amine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1CCN(C1)C2=CC3=C(NN=C3C=C2)S(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
CN(C)[C@H]1CCN(C1)C2=CC3=C(NN=C3C=C2)S(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C23H24N4O2S/c1-26(2)18-12-13-27(15-18)17-10-11-21-20(14-17)23(25-24-21)30(28,29)22-9-5-7-16-6-3-4-8-19(16)22/h3-11,14,18H,12-13,15H2,1-2H3,(H,24,25)/t18-/m0/s1

>  <InChI Key>
ADEIHMYSULIEAK-SFHVURJKSA-N

