
 CHEMBL605971

 51 55  0  0  0  0  0  0  0  0999 V2000
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    3.5387    0.6741   -0.2571 C   0  0  0  0  0
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    6.2523   -1.6476   -0.6852 C   0  0  0  0  0
    5.0012   -1.0271   -0.6163 C   0  0  0  0  0
    3.7877   -1.5210   -0.8867 N   0  0  0  0  0
    8.3788    1.3502    0.2248 N   0  0  0  0  0
    8.3797    2.7937    0.5072 C   0  0  0  0  0
    9.4655    3.3621   -0.4020 C   0  0  0  0  0
   10.5011    2.2480   -0.4231 C   0  0  0  0  0
    9.6171    0.9833   -0.4868 C   0  0  0  0  0
   11.4500    2.4142   -1.5232 N   0  0  0  0  0
    2.6017    2.1307    0.0645 S   0  0  0  0  0
    1.5157    2.1296   -0.8947 O   0  0  0  0  0
    2.3362    2.0433    1.4873 O   0  0  0  0  0
    3.6009    3.5665   -0.2492 C   0  0  0  0  0
    3.8478    4.4157    0.8429 C   0  0  0  0  0
    4.6366    5.5468    0.6807 C   0  0  0  0  0
    5.1759    5.8351   -0.5681 C   0  0  0  0  0
    4.9319    5.0106   -1.6767 C   0  0  0  0  0
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    3.9183    3.0732   -2.7138 C   0  0  0  0  0
    4.1264    3.8478   -1.5430 C   0  0  0  0  0
    1.3578   -1.8441   -0.8788 H   0  0  0  0  0
    1.1836   -0.2799   -1.7169 H   0  0  0  0  0
    0.9847   -0.3878    0.0767 H   0  0  0  0  0
    5.7893    2.1876    0.5113 H   0  0  0  0  0
    8.3207   -1.2431   -0.4048 H   0  0  0  0  0
    6.3828   -2.6827   -0.9679 H   0  0  0  0  0
    8.6401    2.9462    1.5606 H   0  0  0  0  0
    7.4443    3.3174    0.3042 H   0  0  0  0  0
    9.0495    3.5348   -1.4029 H   0  0  0  0  0
    9.8632    4.3110   -0.0295 H   0  0  0  0  0
   11.0558    2.2523    0.5240 H   0  0  0  0  0
    9.3988    0.7316   -1.5325 H   0  0  0  0  0
   10.1263    0.1379   -0.0114 H   0  0  0  0  0
   10.9469    2.4384   -2.4106 H   0  0  0  0  0
   12.0636    1.6009   -1.5727 H   0  0  0  0  0
    3.4317    4.2022    1.8258 H   0  0  0  0  0
    4.8291    6.2047    1.5248 H   0  0  0  0  0
    5.7881    6.7314   -0.6746 H   0  0  0  0  0
    6.1038    6.2411   -3.0256 H   0  0  0  0  0
    5.7012    4.8414   -5.0035 H   0  0  0  0  0
    4.2948    2.8083   -4.8209 H   0  0  0  0  0
    3.2994    2.1786   -2.7026 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 31  1  0  0  0
  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
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  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL605971

>  <PubChem CID>
45378934

>  <Formula>
C22H22N4O2S

>  <Molecular Weight>
406.504000

>  <IUPAC Name>
(3R)-1-(2-methyl-3-naphthalen-1-ylsulfonylindazol-5-yl)pyrrolidin-3-amine

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=C2C=C(C=CC2=N1)N3CCC(C3)N)S(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <Isomeric SMILES>
CN1C(=C2C=C(C=CC2=N1)N3CC[C@H](C3)N)S(=O)(=O)C4=CC=CC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C22H22N4O2S/c1-25-22(29(27,28)21-8-4-6-15-5-2-3-7-18(15)21)19-13-17(9-10-20(19)24-25)26-12-11-16(23)14-26/h2-10,13,16H,11-12,14,23H2,1H3/t16-/m1/s1

>  <InChI Key>
AUNJSZUSKBJRIJ-MRXNPFEDSA-N

