
 CHEMBL2178002

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.9922   -3.3308   -1.2924 C   0  0  0  0  0
    4.9683   -1.9442   -0.8830 N   0  0  0  0  0
    4.0129   -0.9906   -1.1421 C   0  0  0  0  0
    4.5574    0.1762   -0.6318 C   0  0  0  0  0
    5.8498   -0.1441   -0.1430 C   0  0  0  0  0
    6.0613   -1.4619   -0.2581 N   0  0  0  0  0
    6.8774    0.7642    0.3825 C   0  0  0  0  0
    6.6520    2.1467    0.4740 C   0  0  0  0  0
    7.6528    3.0067    0.9380 C   0  0  0  0  0
    8.8924    2.4972    1.3171 C   0  0  0  0  0
    9.1326    1.1283    1.2356 C   0  0  0  0  0
    8.1321    0.2694    0.7713 C   0  0  0  0  0
    2.7676   -1.1507   -1.8754 C   0  0  0  0  0
    1.9106   -2.1226   -1.7295 N   0  0  0  0  0
    2.2205   -2.9980   -0.6893 O   0  0  0  0  0
    2.3975   -0.0621   -2.8828 C   0  0  0  0  0
    2.9741   -0.4774   -4.5641 S   0  0  0  0  0
    4.7356   -0.2466   -4.4085 C   0  0  0  0  0
    5.5789   -1.2855   -4.8156 C   0  0  0  0  0
    6.9629   -1.1621   -4.6926 C   0  0  0  0  0
    7.5150    0.0050   -4.1663 C   0  0  0  0  0
    6.6833    1.0566   -3.7866 C   0  0  0  0  0
    5.2988    0.9378   -3.9219 C   0  0  0  0  0
    4.4604   -3.4426   -2.2377 H   0  0  0  0  0
    4.5355   -3.9284   -0.5028 H   0  0  0  0  0
    6.0289   -3.6437   -1.4261 H   0  0  0  0  0
    4.1005    1.1537   -0.6645 H   0  0  0  0  0
    5.7008    2.5809    0.1834 H   0  0  0  0  0
    7.4639    4.0755    1.0012 H   0  0  0  0  0
    9.6706    3.1659    1.6761 H   0  0  0  0  0
   10.0976    0.7244    1.5284 H   0  0  0  0  0
    8.3411   -0.7974    0.7067 H   0  0  0  0  0
    1.4574   -3.6064   -0.6906 H   0  0  0  0  0
    2.7587    0.9215   -2.5746 H   0  0  0  0  0
    1.3046    0.0046   -2.9254 H   0  0  0  0  0
    5.1642   -2.2037   -5.2253 H   0  0  0  0  0
    7.6108   -1.9777   -5.0012 H   0  0  0  0  0
    8.5915    0.0952   -4.0547 H   0  0  0  0  0
    7.1160    1.9672   -3.3796 H   0  0  0  0  0
    4.6726    1.7779   -3.6371 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 12 32  1  0  0  0
 13 16  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 37  1  0  0  0
 21 22  1  0  0  0
 21 38  1  0  0  0
 22 23  2  0  0  0
 22 39  1  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2178002

>  <PubChem CID>
136230152

>  <Formula>
C18H17N3OS

>  <Molecular Weight>
323.414000

>  <IUPAC Name>
(NZ)-N-[1-(2-methyl-5-phenylpyrazol-3-yl)-2-phenylsulfanylethylidene]hydroxylamine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=CC(=N1)C2=CC=CC=C2)C(=NO)CSC3=CC=CC=C3

>  <Isomeric SMILES>
CN1C(=CC(=N1)C2=CC=CC=C2)/C(=N/O)/CSC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C18H17N3OS/c1-21-18(12-16(19-21)14-8-4-2-5-9-14)17(20-22)13-23-15-10-6-3-7-11-15/h2-12,22H,13H2,1H3/b20-17+

>  <InChI Key>
NBVBNCJILIOYEB-LVZFUZTISA-N

