
 TCMDC-125610

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.6390    0.4104   -0.1218 C   0  0  0  0  0
    2.1274    0.3058   -0.2719 C   0  0  0  0  0
    2.9658    0.2886    0.8463 C   0  0  0  0  0
    4.3524    0.1967    0.6930 C   0  0  0  0  0
    4.9323    0.1233   -0.5821 C   0  0  0  0  0
    4.0846    0.1661   -1.7010 C   0  0  0  0  0
    2.6986    0.2535   -1.5468 C   0  0  0  0  0
    6.4430   -0.0069   -0.7150 C   0  0  0  0  0
    6.8564   -1.2676   -1.4650 C   0  0  0  0  0
    7.2175   -0.6637   -2.7955 C   0  0  0  0  0
    7.3507    0.6301   -2.7905 N   0  0  0  0  0
    7.0298    1.0568   -1.5236 N   0  0  0  0  0
    7.2310    2.3509   -1.0389 C   0  0  0  0  0
    6.8753    2.6458    0.1058 O   0  0  0  0  0
    7.8880    3.3340   -1.8901 C   0  0  0  0  0
    7.9981    4.7063   -1.7283 C   0  0  0  0  0
    8.7794    5.1917   -2.8052 C   0  0  0  0  0
    9.1152    4.0896   -3.5546 C   0  0  0  0  0
    8.5881    2.9655   -3.0082 O   0  0  0  0  0
   10.1590    4.1140   -5.1005 Br  0  0  0  0  0
    7.4320   -1.4378   -3.9929 C   0  0  0  0  0
    7.4794   -0.9742   -5.2947 C   0  0  0  0  0
    7.7137   -2.0157   -6.2377 C   0  0  0  0  0
    7.8587   -3.2391   -5.6237 C   0  0  0  0  0
    7.6808   -3.1291   -3.9271 S   0  0  0  0  0
    0.3342    0.3224    0.9262 H   0  0  0  0  0
    0.1452   -0.3931   -0.6783 H   0  0  0  0  0
    0.2894    1.3767   -0.4988 H   0  0  0  0  0
    2.5475    0.3510    1.8485 H   0  0  0  0  0
    4.9773    0.1951    1.5842 H   0  0  0  0  0
    4.4910    0.1416   -2.7097 H   0  0  0  0  0
    2.0664    0.2855   -2.4317 H   0  0  0  0  0
    6.9055    0.0113    0.2793 H   0  0  0  0  0
    6.0762   -2.0292   -1.5400 H   0  0  0  0  0
    7.7619   -1.7057   -1.0306 H   0  0  0  0  0
    7.5609    5.2750   -0.9182 H   0  0  0  0  0
    9.0665    6.2149   -3.0016 H   0  0  0  0  0
    7.3440    0.0702   -5.5550 H   0  0  0  0  0
    7.7809   -1.8716   -7.3093 H   0  0  0  0  0
    8.0577   -4.1943   -6.0903 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
 10 21  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
TCMDC-125610

>  <PubChem CID>
2915215

>  <Formula>
C19H15BrN2O2S

>  <Molecular Weight>
415.305000

>  <IUPAC Name>
(5-bromofuran-2-yl)-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]methanone

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=C(O3)Br)C4=CC=CS4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=C(O3)Br)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C19H15BrN2O2S/c1-12-4-6-13(7-5-12)15-11-14(17-3-2-10-25-17)21-22(15)19(23)16-8-9-18(20)24-16/h2-10,15H,11H2,1H3

>  <InChI Key>
ABOGBSWBGACBGA-UHFFFAOYSA-N

