
 UNII-YP6748BALI

 94 98  0  0  0  0  0  0  0  0999 V2000
    2.6263    0.8652    2.9222 C   0  0  0  0  0
    2.1906    1.5160    1.6193 C   0  0  0  0  0
    2.7595    2.8821    1.4197 C   0  0  0  0  0
    4.0841    3.0343    1.3059 N   0  0  0  0  0
    4.2712    4.3427    0.9488 N   0  0  0  0  0
    3.0561    5.0428    1.0344 C   0  0  0  0  0
    2.0714    4.1070    1.2477 C   0  0  0  0  0
    0.7210    4.3091    1.2545 N   0  0  0  0  0
    0.0237    4.3371    2.5437 C   0  0  0  0  0
   -0.2073    5.7472    3.0144 C   0  0  0  0  0
   -1.5698    6.3903    2.8978 C   0  0  0  0  0
   -1.0339    6.0111    4.2482 C   0  0  0  0  0
    0.0790    4.9453    0.0965 C   0  0  0  0  0
   -0.4024    3.8955   -0.9293 C   0  0  0  0  0
   -1.6223    3.0977   -0.4436 C   0  0  0  0  0
   -2.8863    3.9508   -0.4270 C   0  0  0  0  0
   -3.1318    4.5238   -1.7095 O   0  0  0  0  0
   -2.0678    5.3632   -2.1533 C   0  0  0  0  0
   -0.7667    4.5750   -2.2614 C   0  0  0  0  0
    3.0791    6.4550    0.8463 C   0  0  0  0  0
    4.2215    7.0601    0.4844 C   0  0  0  0  0
    5.4374    6.3029    0.2643 C   0  0  0  0  0
    5.4667    4.9762    0.5215 C   0  0  0  0  0
    6.7128    4.2153    0.2480 C   0  0  0  0  0
    7.9380    4.5464    0.8613 C   0  0  0  0  0
    9.1060    3.8232    0.5765 C   0  0  0  0  0
    9.0925    2.7868   -0.3635 C   0  0  0  0  0
    7.8918    2.4792   -1.0109 C   0  0  0  0  0
    6.7137    3.1685   -0.6948 C   0  0  0  0  0
    5.5590    2.9016   -1.3937 O   0  0  0  0  0
    5.1804    1.5273   -1.2969 C   0  0  0  0  0
   10.3595    2.0628   -0.7283 C   0  0  0  0  0
   10.9867    2.7842   -1.7854 O   0  0  0  0  0
   12.1495    2.1203   -2.2556 C   0  0  0  0  0
    7.9698    5.5706    1.7812 O   0  0  0  0  0
    8.9414    6.5650    1.4521 C   0  0  0  0  0
    0.6604   -1.3277   -1.2326 C   0  0  0  0  0
    2.1113   -1.6097   -1.4931 C   0  0  0  0  0
    2.6818   -1.2638   -2.7260 C   0  0  0  0  0
    4.0264   -1.5348   -2.9849 C   0  0  0  0  0
    4.8020   -2.1665   -2.0093 C   0  0  0  0  0
    4.2452   -2.5230   -0.7780 C   0  0  0  0  0
    2.8988   -2.2519   -0.5277 C   0  0  0  0  0
    6.5237   -2.4524   -2.3061 S   0  0  0  0  0
    6.9817   -1.5028   -3.3008 O   0  0  0  0  0
    7.1994   -2.5850   -1.0367 O   0  0  0  0  0
    6.5667   -3.8924   -3.0338 O   0  0  0  0  0
    2.1830   -0.1322    3.0131 H   0  0  0  0  0
    2.3104    1.4596    3.7865 H   0  0  0  0  0
    3.7150    0.7531    2.9697 H   0  0  0  0  0
    1.0955    1.5535    1.5912 H   0  0  0  0  0
    2.4981    0.8799    0.7799 H   0  0  0  0  0
    0.6005    3.8014    3.3081 H   0  0  0  0  0
   -0.9289    3.8039    2.4527 H   0  0  0  0  0
    0.6742    6.3666    2.8918 H   0  0  0  0  0
   -2.3974    5.8080    2.5097 H   0  0  0  0  0
   -1.6116    7.4418    2.6391 H   0  0  0  0  0
   -0.7162    6.8119    4.9074 H   0  0  0  0  0
   -1.4882    5.1709    4.7602 H   0  0  0  0  0
    0.7803    5.6203   -0.4055 H   0  0  0  0  0
   -0.7503    5.5824    0.4132 H   0  0  0  0  0
    0.4184    3.1920   -1.1195 H   0  0  0  0  0
   -1.4455    2.6518    0.5392 H   0  0  0  0  0
   -1.7800    2.2660   -1.1424 H   0  0  0  0  0
   -3.7494    3.3259   -0.1741 H   0  0  0  0  0
   -2.8369    4.7466    0.3231 H   0  0  0  0  0
   -2.3437    5.7561   -3.1380 H   0  0  0  0  0
   -1.9719    6.2214   -1.4789 H   0  0  0  0  0
   -0.8964    3.7922   -3.0195 H   0  0  0  0  0
    0.0449    5.2251   -2.6059 H   0  0  0  0  0
    2.1734    7.0283    1.0047 H   0  0  0  0  0
    4.2602    8.1348    0.3411 H   0  0  0  0  0
    6.3027    6.8396   -0.1092 H   0  0  0  0  0
   10.0363    4.0711    1.0795 H   0  0  0  0  0
    7.8829    1.7171   -1.7863 H   0  0  0  0  0
    5.4055    1.0938   -0.3154 H   0  0  0  0  0
    5.6718    0.9520   -2.0854 H   0  0  0  0  0
    4.1005    1.4660   -1.4541 H   0  0  0  0  0
   10.1309    1.0385   -1.0478 H   0  0  0  0  0
   11.0308    2.0070    0.1369 H   0  0  0  0  0
   12.5781    2.7119   -3.0694 H   0  0  0  0  0
   11.8968    1.1282   -2.6427 H   0  0  0  0  0
   12.8918    2.0361   -1.4562 H   0  0  0  0  0
    8.9659    6.7759    0.3765 H   0  0  0  0  0
    9.9327    6.2687    1.8079 H   0  0  0  0  0
    8.6613    7.4881    1.9663 H   0  0  0  0  0
    0.3968   -0.3228   -1.5795 H   0  0  0  0  0
    0.4325   -1.3735   -0.1629 H   0  0  0  0  0
    0.0373   -2.0620   -1.7526 H   0  0  0  0  0
    2.0804   -0.7705   -3.4877 H   0  0  0  0  0
    4.4586   -1.2412   -3.9388 H   0  0  0  0  0
    4.8482   -3.0064   -0.0127 H   0  0  0  0  0
    2.4697   -2.5373    0.4311 H   0  0  0  0  0
    7.1823   -3.8225   -3.7932 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 53  1  0  0  0
  9 54  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 10 55  1  0  0  0
 11 12  1  0  0  0
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 11 57  1  0  0  0
 12 58  1  0  0  0
 12 59  1  0  0  0
 13 14  1  0  0  0
 13 60  1  0  0  0
 13 61  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 62  1  0  0  0
 15 16  1  0  0  0
 15 63  1  0  0  0
 15 64  1  0  0  0
 16 17  1  0  0  0
 16 65  1  0  0  0
 16 66  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 67  1  0  0  0
 18 68  1  0  0  0
 19 69  1  0  0  0
 19 70  1  0  0  0
 20 21  2  0  0  0
 20 71  1  0  0  0
 21 22  1  0  0  0
 21 72  1  0  0  0
 22 23  2  0  0  0
 22 73  1  0  0  0
 23 24  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 35  1  0  0  0
 26 27  2  0  0  0
 26 74  1  0  0  0
 27 28  1  0  0  0
 27 32  1  0  0  0
 28 29  2  0  0  0
 28 75  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 76  1  0  0  0
 31 77  1  0  0  0
 31 78  1  0  0  0
 32 33  1  0  0  0
 32 79  1  0  0  0
 32 80  1  0  0  0
 33 34  1  0  0  0
 34 81  1  0  0  0
 34 82  1  0  0  0
 34 83  1  0  0  0
 35 36  1  0  0  0
 36 84  1  0  0  0
 36 85  1  0  0  0
 36 86  1  0  0  0
 37 38  1  0  0  0
 37 87  1  0  0  0
 37 88  1  0  0  0
 37 89  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 90  1  0  0  0
 40 41  2  0  0  0
 40 91  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 92  1  0  0  0
 43 93  1  0  0  0
 44 47  1  0  0  0
 44 46  2  0  0  0
 44 45  2  0  0  0
 47 94  1  0  0  0
M  END

>  <Chemical Name>
UNII-YP6748BALI

>  <PubChem CID>
60155541

>  <Formula>
C36H47N3O7S

>  <Molecular Weight>
665.846000

>  <IUPAC Name>
N-(cyclopropylmethyl)-7-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-2-ethyl-N-(oxan-4-ylmethyl)pyrazolo[1,5-a]pyridin-3-amine;4-methylbenzenesulfonic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=NN2C(=C1N(CC3CC3)CC4CCOCC4)C=CC=C2C5=C(C=C(C=C5OC)COC)OC.CC1=CC=C(C=C1)S(=O)(=O)O

>  <Isomeric SMILES>
CCC1=NN2C(=C1N(CC3CC3)CC4CCOCC4)C=CC=C2C5=C(C=C(C=C5OC)COC)OC.CC1=CC=C(C=C1)S(=O)(=O)O

>  <InChI Std. ID>
InChI=1S/C29H39N3O4.C7H8O3S/c1-5-23-29(31(17-20-9-10-20)18-21-11-13-36-14-12-21)25-8-6-7-24(32(25)30-23)28-26(34-3)15-22(19-33-2)16-27(28)35-4;1-6-2-4-7(5-3-6)11(8,9)10/h6-8,15-16,20-21H,5,9-14,17-19H2,1-4H3;2-5H,1H3,(H,8,9,10)

>  <InChI Key>
NOWKXPVUFWKFHF-UHFFFAOYSA-N

