
 SMR000193353

 44 47  0  0  0  0  0  0  0  0999 V2000
    0.3829    0.4503    0.4751 C   0  0  0  0  0
    0.4220    1.8667    0.5878 O   0  0  0  0  0
    1.6069    2.4781    0.2847 C   0  0  0  0  0
    2.7792    1.8458   -0.1265 C   0  0  0  0  0
    3.9235    2.5996   -0.4191 C   0  0  0  0  0
    3.9147    3.9976   -0.3077 C   0  0  0  0  0
    2.7354    4.6204    0.1294 C   0  0  0  0  0
    1.5950    3.8667    0.4160 C   0  0  0  0  0
    5.1561    4.7963   -0.6805 C   0  0  0  0  0
    4.8730    5.8066   -1.7875 C   0  0  0  0  0
    4.8487    7.0768   -0.9757 C   0  0  0  0  0
    5.3413    6.9683    0.2231 N   0  0  0  0  0
    5.6257    5.6360    0.4173 N   0  0  0  0  0
    6.4008    5.1327    1.4676 C   0  0  0  0  0
    6.7542    3.9492    1.4511 O   0  0  0  0  0
    6.7886    6.0531    2.5376 C   0  0  0  0  0
    6.1618    7.1844    3.0321 C   0  0  0  0  0
    6.8881    7.8062    4.0898 C   0  0  0  0  0
    8.0422    7.1216    4.3901 C   0  0  0  0  0
    8.2383    5.7360    3.4103 S   0  0  0  0  0
    4.3282    8.3510   -1.5226 C   0  0  0  0  0
    3.8194    8.4388   -2.8228 C   0  0  0  0  0
    3.2962    9.6484   -3.2877 C   0  0  0  0  0
    3.2831   10.7711   -2.4610 C   0  0  0  0  0
    3.7964   10.6909   -1.1682 C   0  0  0  0  0
    4.3179    9.4842   -0.6989 C   0  0  0  0  0
   -0.6238    0.1216    0.7503 H   0  0  0  0  0
    1.0881   -0.0206    1.1675 H   0  0  0  0  0
    0.5667    0.1313   -0.5561 H   0  0  0  0  0
    2.8412    0.7676   -0.2286 H   0  0  0  0  0
    4.8279    2.0787   -0.7295 H   0  0  0  0  0
    2.6880    5.6995    0.2555 H   0  0  0  0  0
    0.6886    4.3680    0.7471 H   0  0  0  0  0
    5.9609    4.1161   -0.9846 H   0  0  0  0  0
    3.9468    5.6230   -2.3365 H   0  0  0  0  0
    5.7147    5.8687   -2.4864 H   0  0  0  0  0
    5.2174    7.5554    2.6534 H   0  0  0  0  0
    6.5751    8.7063    4.6042 H   0  0  0  0  0
    8.7785    7.3618    5.1445 H   0  0  0  0  0
    3.8119    7.5841   -3.4919 H   0  0  0  0  0
    2.8940    9.7145   -4.2958 H   0  0  0  0  0
    2.8719   11.7097   -2.8244 H   0  0  0  0  0
    3.7878   11.5655   -0.5224 H   0  0  0  0  0
    4.7103    9.4353    0.3149 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8 33  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 21  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
SMR000193353

>  <PubChem CID>
2871937

>  <Formula>
C21H18N2O2S

>  <Molecular Weight>
362.447000

>  <IUPAC Name>
[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=CS3)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2CC(=NN2C(=O)C3=CC=CS3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C21H18N2O2S/c1-25-17-11-9-16(10-12-17)19-14-18(15-6-3-2-4-7-15)22-23(19)21(24)20-8-5-13-26-20/h2-13,19H,14H2,1H3

>  <InChI Key>
ADTLBIFDNHMORY-UHFFFAOYSA-N

