
 UNII-V02XH3498Z

 75 80  0  0  0  0  0  0  0  0999 V2000
    0.4570   -1.6205   -2.7283 C   0  0  0  0  0
   -0.6796   -2.4782   -3.2853 C   0  0  0  0  0
   -1.5027   -3.1980   -2.2597 C   0  0  0  0  0
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    0.8762   -2.0336   -1.3194 C   0  0  0  0  0
   -0.9812   -0.7323   -0.0723 C   0  0  0  0  0
   -0.0887    0.2502    0.6581 C   0  0  0  0  0
    0.0001    0.2155    2.0561 C   0  0  0  0  0
    0.8260    1.1102    2.7422 C   0  0  0  0  0
    1.5958    2.0359    2.0387 C   0  0  0  0  0
    1.5212    2.0786    0.6435 C   0  0  0  0  0
    0.6660    1.2039   -0.0433 C   0  0  0  0  0
    2.3719    3.0071   -0.1421 C   0  0  0  0  0
    1.9632    3.5458   -1.1575 O   0  0  0  0  0
    3.6881    3.1162    0.3249 N   0  0  0  0  0
    4.8603    4.0767   -0.3464 S   0  0  0  0  0
    4.4079    5.4487   -0.2680 O   0  0  0  0  0
    6.0875    3.6907    0.3244 O   0  0  0  0  0
    4.9693    3.5923   -2.0820 C   0  0  0  0  0
    5.2053    2.1104   -2.2258 C   0  0  0  0  0
    4.1333    1.2307   -2.4358 C   0  0  0  0  0
    4.3519   -0.1417   -2.5518 C   0  0  0  0  0
    5.6464   -0.6506   -2.4913 C   0  0  0  0  0
    6.7237    0.2141   -2.3132 C   0  0  0  0  0
    6.5054    1.5860   -2.1757 C   0  0  0  0  0
   -2.1577   -3.9655   -0.1032 C   0  0  0  0  0
   -2.9729   -4.9154   -0.5379 N   0  0  0  0  0
   -3.4746   -5.5383    0.5856 C   0  0  0  0  0
   -2.9303   -4.9538    1.7129 C   0  0  0  0  0
   -2.1098   -3.9398    1.2766 O   0  0  0  0  0
   -2.9698   -5.1274    3.1610 C   0  0  0  0  0
   -2.8522   -4.0127    4.0067 C   0  0  0  0  0
   -2.9108   -4.1518    5.3961 C   0  0  0  0  0
   -3.0895   -5.4111    5.9615 C   0  0  0  0  0
   -3.1904   -6.5309    5.1397 C   0  0  0  0  0
   -3.1180   -6.3912    3.7493 C   0  0  0  0  0
   -4.4199   -6.6385    0.4717 C   0  0  0  0  0
   -4.3448   -7.4828   -0.6481 C   0  0  0  0  0
   -5.2433   -8.5394   -0.8159 C   0  0  0  0  0
   -6.2325   -8.7667    0.1375 C   0  0  0  0  0
   -6.3304   -7.9289    1.2466 C   0  0  0  0  0
   -5.4388   -6.8624    1.4066 C   0  0  0  0  0
    1.3188   -1.6821   -3.4032 H   0  0  0  0  0
    0.1517   -0.5684   -2.7321 H   0  0  0  0  0
   -0.2501   -3.2350   -3.9530 H   0  0  0  0  0
   -1.3357   -1.8558   -3.9050 H   0  0  0  0  0
   -2.2331   -3.8952   -2.6727 H   0  0  0  0  0
    0.0556   -2.5176    0.5906 H   0  0  0  0  0
    1.6408   -1.3482   -0.9399 H   0  0  0  0  0
    1.3573   -3.0205   -1.3690 H   0  0  0  0  0
   -1.8872   -0.8759    0.5331 H   0  0  0  0  0
   -1.3388   -0.2698   -1.0014 H   0  0  0  0  0
   -0.5861   -0.5046    2.6243 H   0  0  0  0  0
    0.8651    1.0863    3.8283 H   0  0  0  0  0
    2.2253    2.7340    2.5867 H   0  0  0  0  0
    0.6092    1.2545   -1.1289 H   0  0  0  0  0
    4.0655    2.4354    0.9783 H   0  0  0  0  0
    5.8018    4.1585   -2.5149 H   0  0  0  0  0
    4.0572    3.9140   -2.5922 H   0  0  0  0  0
    3.1165    1.6084   -2.5209 H   0  0  0  0  0
    3.5137   -0.8153   -2.7023 H   0  0  0  0  0
    5.8161   -1.7192   -2.5939 H   0  0  0  0  0
    7.7364   -0.1805   -2.2843 H   0  0  0  0  0
    7.3620    2.2430   -2.0324 H   0  0  0  0  0
   -2.7206   -3.0180    3.5855 H   0  0  0  0  0
   -2.8208   -3.2761    6.0332 H   0  0  0  0  0
   -3.1450   -5.5200    7.0418 H   0  0  0  0  0
   -3.3228   -7.5167    5.5797 H   0  0  0  0  0
   -3.1775   -7.2877    3.1359 H   0  0  0  0  0
   -3.5825   -7.3134   -1.4075 H   0  0  0  0  0
   -5.1736   -9.1770   -1.6935 H   0  0  0  0  0
   -6.9334   -9.5876    0.0090 H   0  0  0  0  0
   -7.1109   -8.0981    1.9848 H   0  0  0  0  0
   -5.5661   -6.2062    2.2632 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
UNII-V02XH3498Z

>  <PubChem CID>
9894720

>  <Formula>
C36H32N2O4S

>  <Molecular Weight>
588.722000

>  <IUPAC Name>
N-benzylsulfonyl-3-[[(1S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclohex-2-en-1-yl]methyl]benzamide

>  <XlogP>
7.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC=C(C(C1)CC2=CC=CC(=C2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
C1CC=C([C@@H](C1)CC2=CC=CC(=C2)C(=O)NS(=O)(=O)CC3=CC=CC=C3)C4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C36H32N2O4S/c39-35(38-43(40,41)25-26-13-4-1-5-14-26)31-21-12-15-27(24-31)23-30-20-10-11-22-32(30)36-37-33(28-16-6-2-7-17-28)34(42-36)29-18-8-3-9-19-29/h1-9,12-19,21-22,24,30H,10-11,20,23,25H2,(H,38,39)/t30-/m0/s1

>  <InChI Key>
FQRVOFIZNRSQSH-PMERELPUSA-N

