
 Surinabant

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.4316   -0.4281    1.0313 C   0  0  0  0  0
    1.5036    0.2631   -0.3232 C   0  0  0  0  0
    2.1359    1.6197   -0.2473 C   0  0  0  0  0
    1.5065    2.8593   -0.2261 C   0  0  0  0  0
    2.5277    3.8084   -0.1681 N   0  0  0  0  0
    3.7558    3.2295   -0.1826 N   0  0  0  0  0
    3.5311    1.9044   -0.1920 C   0  0  0  0  0
    4.6390    0.9304   -0.1277 C   0  0  0  0  0
    4.4481   -0.2835   -0.1587 O   0  0  0  0  0
    5.8925    1.5263   -0.0178 N   0  0  0  0  0
    7.0313    0.7541    0.3381 N   0  0  0  0  0
    7.5149   -0.0614   -0.7904 C   0  0  0  0  0
    8.1358    0.7786   -1.9059 C   0  0  0  0  0
    9.2600    1.6571   -1.3687 C   0  0  0  0  0
    8.8002    2.4627   -0.1568 C   0  0  0  0  0
    8.1186    1.5768    0.8890 C   0  0  0  0  0
    2.4265    5.2111    0.0673 C   0  0  0  0  0
    3.3174    6.1303   -0.5145 C   0  0  0  0  0
    3.2280    7.4915   -0.1903 C   0  0  0  0  0
    2.2641    7.9358    0.7109 C   0  0  0  0  0
    1.3723    7.0377    1.2862 C   0  0  0  0  0
    1.4509    5.6803    0.9663 C   0  0  0  0  0
    2.1747    9.6043    1.1181 Cl  0  0  0  0  0
    4.4724    5.7182   -1.7372 Cl  0  0  0  0  0
    0.0706    3.1492   -0.3045 C   0  0  0  0  0
   -0.4631    3.9004   -1.3598 C   0  0  0  0  0
   -1.8373    4.1567   -1.4204 C   0  0  0  0  0
   -2.6819    3.6543   -0.4317 C   0  0  0  0  0
   -2.1671    2.9004    0.6187 C   0  0  0  0  0
   -0.7947    2.6520    0.6810 C   0  0  0  0  0
   -4.5388    3.9951   -0.5147 Br  0  0  0  0  0
    0.9920   -1.4244    0.9244 H   0  0  0  0  0
    0.8176    0.1387    1.7370 H   0  0  0  0  0
    2.4222   -0.5423    1.4823 H   0  0  0  0  0
    0.4931    0.3393   -0.7409 H   0  0  0  0  0
    2.0629   -0.3644   -1.0269 H   0  0  0  0  0
    5.8885    2.5404    0.0897 H   0  0  0  0  0
    6.7097   -0.6803   -1.2021 H   0  0  0  0  0
    8.2607   -0.7723   -0.4121 H   0  0  0  0  0
    8.5253    0.1184   -2.6889 H   0  0  0  0  0
    7.3672    1.4063   -2.3735 H   0  0  0  0  0
   10.1087    1.0234   -1.0834 H   0  0  0  0  0
    9.6141    2.3326   -2.1550 H   0  0  0  0  0
    9.6628    2.9654    0.2953 H   0  0  0  0  0
    8.1096    3.2498   -0.4827 H   0  0  0  0  0
    8.8672    0.9096    1.3372 H   0  0  0  0  0
    7.7428    2.1950    1.7135 H   0  0  0  0  0
    3.9060    8.2079   -0.6486 H   0  0  0  0  0
    0.6249    7.3808    1.9980 H   0  0  0  0  0
    0.7744    5.0021    1.4802 H   0  0  0  0  0
    0.1796    4.2850   -2.1491 H   0  0  0  0  0
   -2.2388    4.7417   -2.2441 H   0  0  0  0  0
   -2.8194    2.5002    1.3906 H   0  0  0  0  0
   -0.4052    2.0697    1.5122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 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 31  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
M  END

>  <Chemical Name>
Surinabant

>  <PubChem CID>
9849616

>  <Formula>
C23H23BrCl2N4O

>  <Molecular Weight>
522.268000

>  <IUPAC Name>
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethyl-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H23BrCl2N4O/c1-2-18-21(23(31)28-29-12-4-3-5-13-29)27-30(20-11-10-17(25)14-19(20)26)22(18)15-6-8-16(24)9-7-15/h6-11,14H,2-5,12-13H2,1H3,(H,28,31)

>  <InChI Key>
HMXDWDSNPRNUKI-UHFFFAOYSA-N

