
 CHEMBL329773

 64 67  0  0  0  0  0  0  0  0999 V2000
    5.5971    6.5360   -0.0836 C   0  0  0  0  0
    6.6961    5.6379   -0.4029 N   0  0  0  0  0
    7.6986    6.1846   -1.3139 C   0  0  0  0  0
    6.9786    4.4355    0.2279 C   0  0  0  0  0
    8.0008    3.7803    0.0338 O   0  0  0  0  0
    6.0572    3.8529    1.2030 C   0  0  0  0  0
    6.5217    3.7933    2.5218 C   0  0  0  0  0
    5.9545    3.1095    3.5493 N   0  0  0  0  0
    4.8959    2.3181    3.2025 C   0  0  0  0  0
    4.2151    1.3184    3.9765 C   0  0  0  0  0
    3.3105    0.6993    3.0515 C   0  0  0  0  0
    3.4434    1.3188    1.7929 N   0  0  0  0  0
    4.3489    2.2926    1.8991 N   0  0  0  0  0
    4.8996    3.1683    0.8240 C   0  0  0  0  0
    4.3067    3.1662   -0.4294 N   0  0  0  0  0
    2.8604    3.4308   -0.5453 C   0  0  0  0  0
    2.4763    4.8346   -0.0796 C   0  0  0  0  0
    0.9671    5.1141   -0.1559 C   0  0  0  0  0
    0.3865    5.0090   -1.5038 N   0  0  0  0  0
    0.9303    6.0427   -2.4180 C   0  0  0  0  0
    0.2464    6.1199   -3.8059 C   0  0  0  0  0
   -1.2216    6.2471   -3.7033 N   0  0  0  0  0
   -1.7969    5.2220   -2.7964 C   0  0  0  0  0
   -1.0822    5.2295   -1.4228 C   0  0  0  0  0
   -1.9634    6.5447   -4.8761 C   0  0  0  0  0
   -1.4150    6.8392   -6.1596 C   0  0  0  0  0
   -2.2405    7.1185   -7.2657 C   0  0  0  0  0
   -3.6138    7.1783   -7.1140 C   0  0  0  0  0
   -4.1903    6.9535   -5.8809 C   0  0  0  0  0
   -3.3739    6.6521   -4.7840 C   0  0  0  0  0
   -4.3873    7.4656   -8.1684 F   0  0  0  0  0
   -0.0578    6.7629   -6.3741 O   0  0  0  0  0
    0.5019    7.8657   -7.0913 C   0  0  0  0  0
    4.4719    0.8872    5.5735 Cl  0  0  0  0  0
    4.9448    6.1268    0.6872 H   0  0  0  0  0
    5.0236    6.7123   -0.9986 H   0  0  0  0  0
    6.0028    7.4860    0.2739 H   0  0  0  0  0
    7.2033    6.5305   -2.2252 H   0  0  0  0  0
    8.4579    5.4455   -1.5821 H   0  0  0  0  0
    8.1903    7.0287   -0.8200 H   0  0  0  0  0
    7.4470    4.3049    2.7965 H   0  0  0  0  0
    2.6348   -0.1324    3.1677 H   0  0  0  0  0
    3.0222    1.0344    0.9066 H   0  0  0  0  0
    4.8404    3.7121   -1.1111 H   0  0  0  0  0
    2.2775    2.6873    0.0033 H   0  0  0  0  0
    2.5953    3.3053   -1.6009 H   0  0  0  0  0
    3.0229    5.5808   -0.6621 H   0  0  0  0  0
    2.7847    4.9740    0.9639 H   0  0  0  0  0
    0.7786    6.1096    0.2682 H   0  0  0  0  0
    0.4655    4.3945    0.5045 H   0  0  0  0  0
    1.9923    5.8441   -2.6008 H   0  0  0  0  0
    0.8591    7.0318   -1.9459 H   0  0  0  0  0
    0.6800    7.0083   -4.2732 H   0  0  0  0  0
    0.5072    5.2253   -4.3862 H   0  0  0  0  0
   -2.8535    5.3964   -2.5778 H   0  0  0  0  0
   -1.7119    4.2296   -3.2566 H   0  0  0  0  0
   -1.2899    6.1906   -0.9307 H   0  0  0  0  0
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   -1.8252    7.2852   -8.2539 H   0  0  0  0  0
   -5.2682    7.0176   -5.7696 H   0  0  0  0  0
   -3.8850    6.5323   -3.8343 H   0  0  0  0  0
    0.8723    7.5067   -8.0560 H   0  0  0  0  0
    1.3540    8.2426   -6.5169 H   0  0  0  0  0
   -0.1869    8.7040   -7.2455 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
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 16 17  1  0  0  0
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 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
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 20 52  1  0  0  0
 21 22  1  0  0  0
 21 53  1  0  0  0
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 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 59  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 61  1  0  0  0
 32 33  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  CHG  1  13   1
M  END

>  <Chemical Name>
CHEMBL329773

>  <PubChem CID>
10577066

>  <Formula>
C23H30ClFN7O2+

>  <Molecular Weight>
490.988000

>  <IUPAC Name>
3-chloro-7-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-8-ium-6-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)C(=O)C1=CN=C2C(=CN[N+]2=C1NCCCN3CCN(CC3)C4=C(C=C(C=C4)F)OC)Cl

>  <Isomeric SMILES>
CN(C)C(=O)C1=CN=C2C(=CN[N+]2=C1NCCCN3CCN(CC3)C4=C(C=C(C=C4)F)OC)Cl

>  <InChI Std. ID>
InChI=1S/C23H29ClFN7O2/c1-29(2)23(33)17-14-27-22-18(24)15-28-32(22)21(17)26-7-4-8-30-9-11-31(12-10-30)19-6-5-16(25)13-20(19)34-3/h5-6,13-15H,4,7-12H2,1-3H3,(H,26,27,28,33)/p+1

>  <InChI Key>
IIXNABCIGLQFIV-UHFFFAOYSA-O

