
 CHEMBL598444

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4335    2.7690   -4.3243 C   0  0  0  0  0
    3.7890    3.8740   -3.4299 N   0  0  0  0  0
    3.0676    5.0829   -3.8385 C   0  0  0  0  0
    3.5219    3.5437   -2.0141 C   0  0  0  0  0
    4.3216    2.3422   -1.4993 C   0  0  0  0  0
    4.2039    2.4593    0.0182 C   0  0  0  0  0
    4.1114    3.8989    0.2691 N   0  0  0  0  0
    3.9430    4.6308   -0.9884 C   0  0  0  0  0
    4.4524    4.4837    1.4764 C   0  0  0  0  0
    4.5802    3.6739    2.6327 C   0  0  0  0  0
    4.9494    4.3572    3.7916 C   0  0  0  0  0
    5.1677    3.8239    5.0420 C   0  0  0  0  0
    5.5126    4.9161    5.7954 N   0  0  0  0  0
    5.5297    6.0895    5.1379 N   0  0  0  0  0
    5.1807    5.7749    3.8828 C   0  0  0  0  0
    5.0337    6.5969    2.7578 C   0  0  0  0  0
    4.6643    5.9020    1.5768 C   0  0  0  0  0
    5.1329    2.2623    5.8360 S   0  0  0  0  0
    6.2854    2.3219    6.7181 O   0  0  0  0  0
    3.8042    2.1621    6.3993 O   0  0  0  0  0
    5.4185    0.9921    4.6241 C   0  0  0  0  0
    6.7638    0.6279    4.4331 C   0  0  0  0  0
    7.1063   -0.3144    3.4744 C   0  0  0  0  0
    6.1111   -0.8962    2.6975 C   0  0  0  0  0
    4.7602   -0.5617    2.8749 C   0  0  0  0  0
    3.8003   -1.1587    2.0409 C   0  0  0  0  0
    2.4484   -0.8509    2.1595 C   0  0  0  0  0
    2.0383    0.0537    3.1241 C   0  0  0  0  0
    2.9808    0.6563    3.9626 C   0  0  0  0  0
    4.3730    0.3808    3.8656 C   0  0  0  0  0
    4.0453    1.8835   -4.1246 H   0  0  0  0  0
    3.6322    3.0397   -5.3678 H   0  0  0  0  0
    2.3771    2.4911   -4.2371 H   0  0  0  0  0
    3.2785    5.3213   -4.8873 H   0  0  0  0  0
    3.3951    5.9531   -3.2603 H   0  0  0  0  0
    1.9834    4.9745   -3.7216 H   0  0  0  0  0
    2.4510    3.3324   -1.8753 H   0  0  0  0  0
    5.3756    2.4239   -1.7956 H   0  0  0  0  0
    3.9408    1.3798   -1.8545 H   0  0  0  0  0
    3.2952    1.9617    0.3750 H   0  0  0  0  0
    5.0786    1.9961    0.4878 H   0  0  0  0  0
    3.1679    5.4009   -0.9072 H   0  0  0  0  0
    4.8925    5.0944   -1.2829 H   0  0  0  0  0
    4.3959    2.6169    2.5894 H   0  0  0  0  0
    5.7685    4.9105    6.7786 H   0  0  0  0  0
    5.1949    7.6652    2.7868 H   0  0  0  0  0
    4.5505    6.5153    0.6844 H   0  0  0  0  0
    7.5590    1.0836    5.0216 H   0  0  0  0  0
    8.1476   -0.5893    3.3237 H   0  0  0  0  0
    6.4042   -1.6211    1.9396 H   0  0  0  0  0
    4.1017   -1.8736    1.2772 H   0  0  0  0  0
    1.7198   -1.3181    1.5024 H   0  0  0  0  0
    0.9848    0.3024    3.2294 H   0  0  0  0  0
    2.5861    1.3666    4.6832 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>
CHEMBL598444

>  <PubChem CID>
25117676

>  <Formula>
C23H24N4O2S

>  <Molecular Weight>
420.531000

>  <IUPAC Name>
(3R)-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-/m1/s1

>  <InChI Key>
ADEIHMYSULIEAK-GOSISDBHSA-N

