
 CHEMBL2179687

 70 72  0  0  0  0  0  0  0  0999 V2000
    7.2230   -8.6609   -1.2796 C   0  0  0  0  0
    7.3793   -7.8101   -0.1233 N   0  0  0  0  0
    7.3231   -8.1807    1.1960 C   0  0  0  0  0
    7.0863   -9.4104    1.8301 C   0  0  0  0  0
    7.0911   -9.4319    3.2289 C   0  0  0  0  0
    7.3303   -8.2743    3.9651 C   0  0  0  0  0
    7.5710   -7.0572    3.3198 C   0  0  0  0  0
    7.5633   -7.0101    1.9114 C   0  0  0  0  0
    7.7341   -5.9944    0.9275 C   0  0  0  0  0
    7.6070   -6.4950   -0.3217 N   0  0  0  0  0
    7.9979   -4.5643    1.1608 C   0  0  0  0  0
    8.2826   -4.0988    2.2606 O   0  0  0  0  0
    7.8871   -3.8005    0.0193 N   0  0  0  0  0
    8.1523   -2.3806   -0.0186 C   0  0  0  0  0
    9.6418   -2.0724   -0.2562 C   0  0  0  0  0
   10.1426   -2.6161   -1.6054 C   0  0  0  0  0
    9.6393   -1.7817   -2.7846 C   0  0  0  0  0
    9.9852   -0.3584   -2.6800 N   0  0  0  0  0
    9.4630    0.2011   -1.4225 C   0  0  0  0  0
    9.9118   -0.5602   -0.1684 C   0  0  0  0  0
   11.4196   -0.0710   -2.8469 C   0  0  0  0  0
   12.0194   -0.5020   -4.1949 C   0  0  0  0  0
   11.3213    0.1434   -5.3935 C   0  0  0  0  0
   11.9701   -0.2921   -6.7112 C   0  0  0  0  0
   11.3147    0.3492   -7.9104 C   0  0  0  0  0
   11.3911    1.7350   -8.1062 C   0  0  0  0  0
   10.7745    2.3318   -9.2061 C   0  0  0  0  0
   10.0838    1.5488  -10.1278 C   0  0  0  0  0
   10.0104    0.1684   -9.9505 C   0  0  0  0  0
   10.6220   -0.4299   -8.8467 C   0  0  0  0  0
    0.5668    0.1546    0.3907 C   0  0  0  0  0
    1.0255   -0.7096   -0.3295 O   0  0  0  0  0
   -0.6785    1.0125    0.0541 C   0  0  0  0  0
   -1.1884    1.7353    0.8962 O   0  0  0  0  0
   -1.0943    0.9387   -1.2072 O   0  0  0  0  0
    1.0702    0.5199    1.5898 O   0  0  0  0  0
    6.4006   -8.2719   -1.8849 H   0  0  0  0  0
    6.9993   -9.6840   -0.9708 H   0  0  0  0  0
    8.1575   -8.6431   -1.8464 H   0  0  0  0  0
    6.8968  -10.3197    1.2695 H   0  0  0  0  0
    6.9028  -10.3680    3.7504 H   0  0  0  0  0
    7.3270   -8.3117    5.0519 H   0  0  0  0  0
    7.7531   -6.1557    3.9001 H   0  0  0  0  0
    7.6894   -4.3207   -0.8321 H   0  0  0  0  0
    7.8337   -1.9467    0.9363 H   0  0  0  0  0
    7.5157   -1.9573   -0.8005 H   0  0  0  0  0
   10.2151   -2.5663    0.5397 H   0  0  0  0  0
    9.8402   -3.6601   -1.7434 H   0  0  0  0  0
   11.2394   -2.6242   -1.6021 H   0  0  0  0  0
   10.0027   -2.2099   -3.7243 H   0  0  0  0  0
    8.5474   -1.8677   -2.8556 H   0  0  0  0  0
    9.7463    1.2575   -1.3316 H   0  0  0  0  0
    8.3666    0.2033   -1.4723 H   0  0  0  0  0
   10.9860   -0.4006   -0.0129 H   0  0  0  0  0
    9.4140   -0.1359    0.7120 H   0  0  0  0  0
   12.0169   -0.5266   -2.0490 H   0  0  0  0  0
   11.5697    1.0133   -2.7596 H   0  0  0  0  0
   12.0061   -1.5936   -4.2910 H   0  0  0  0  0
   13.0783   -0.2132   -4.2021 H   0  0  0  0  0
   11.3694    1.2339   -5.2875 H   0  0  0  0  0
   10.2586   -0.1265   -5.4078 H   0  0  0  0  0
   11.9180   -1.3852   -6.7973 H   0  0  0  0  0
   13.0366   -0.0347   -6.7167 H   0  0  0  0  0
   11.9280    2.3596   -7.3961 H   0  0  0  0  0
   10.8320    3.4085   -9.3406 H   0  0  0  0  0
    9.6024    2.0141  -10.9834 H   0  0  0  0  0
    9.4734   -0.4434  -10.6704 H   0  0  0  0  0
   10.5501   -1.5077   -8.7221 H   0  0  0  0  0
   -1.8516    1.5535   -1.2824 H   0  0  0  0  0
    0.5118    1.2243    1.9909 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  6  2  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 24  1  0  0  0
 23 60  1  0  0  0
 23 61  1  0  0  0
 24 25  1  0  0  0
 24 62  1  0  0  0
 24 63  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 64  1  0  0  0
 27 28  2  0  0  0
 27 65  1  0  0  0
 28 29  1  0  0  0
 28 66  1  0  0  0
 29 30  2  0  0  0
 29 67  1  0  0  0
 30 68  1  0  0  0
 31 36  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 69  1  0  0  0
 36 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2179687

>  <PubChem CID>
71457296

>  <Formula>
C27H34N4O5

>  <Molecular Weight>
494.592000

>  <IUPAC Name>
1-methyl-N-[[1-(4-phenylbutyl)piperidin-4-yl]methyl]indazole-3-carboxamide;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=N1)C(=O)NCC3CCN(CC3)CCCCC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=N1)C(=O)NCC3CCN(CC3)CCCCC4=CC=CC=C4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C25H32N4O.C2H2O4/c1-28-23-13-6-5-12-22(23)24(27-28)25(30)26-19-21-14-17-29(18-15-21)16-8-7-11-20-9-3-2-4-10-20;3-1(4)2(5)6/h2-6,9-10,12-13,21H,7-8,11,14-19H2,1H3,(H,26,30);(H,3,4)(H,5,6)

>  <InChI Key>
BMBHQHFPEKQDOU-UHFFFAOYSA-N

