
 BAS 01923086

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.1551    1.4995    3.6275 C   0  0  0  0  0
    2.5608    2.2128    2.3999 C   0  0  0  0  0
    1.4923    1.2993    1.7794 C   0  0  0  0  0
    1.9234    3.5317    2.8652 C   0  0  0  0  0
    3.6495    2.4691    1.4503 N   0  0  0  0  0
    3.5203    3.1126    0.2348 C   0  0  0  0  0
    2.4432    3.4640   -0.2380 O   0  0  0  0  0
    4.8476    3.2634   -0.5275 C   0  0  0  0  0
    4.8198    4.4479   -1.4969 C   0  0  0  0  0
    4.8496    5.7583   -0.7582 C   0  0  0  0  0
    4.2086    6.8877   -1.2818 C   0  0  0  0  0
    4.2311    8.0944   -0.5848 C   0  0  0  0  0
    4.9014    8.1833    0.6322 C   0  0  0  0  0
    5.5571    7.0664    1.1500 C   0  0  0  0  0
    5.5376    5.8444    0.4606 C   0  0  0  0  0
    6.2953    4.6639    1.0165 C   0  0  0  0  0
    6.0013    3.3459    0.4169 N   0  0  0  0  0
    7.2684    2.2568    0.2409 S   0  0  0  0  0
    8.2040    2.4790    1.3222 O   0  0  0  0  0
    6.6858    0.9508    0.0208 O   0  0  0  0  0
    8.0521    2.7585   -1.2765 C   0  0  0  0  0
    9.0887    3.6988   -1.2473 C   0  0  0  0  0
    9.7207    4.0607   -2.4391 C   0  0  0  0  0
    9.3228    3.4731   -3.6371 C   0  0  0  0  0
    8.3090    2.5206   -3.6686 C   0  0  0  0  0
    7.6747    2.1510   -2.4819 C   0  0  0  0  0
    9.9335    3.8215   -4.7767 F   0  0  0  0  0
    3.9210    2.1175    4.1106 H   0  0  0  0  0
    3.6323    0.5545    3.3425 H   0  0  0  0  0
    2.3841    1.2760    4.3734 H   0  0  0  0  0
    1.9368    0.3656    1.4159 H   0  0  0  0  0
    0.9893    1.7728    0.9303 H   0  0  0  0  0
    0.7188    1.0415    2.5118 H   0  0  0  0  0
    2.6800    4.2108    3.2752 H   0  0  0  0  0
    1.1714    3.3556    3.6427 H   0  0  0  0  0
    1.4258    4.0574    2.0438 H   0  0  0  0  0
    4.6014    2.2525    1.7307 H   0  0  0  0  0
    4.9190    2.3473   -1.1266 H   0  0  0  0  0
    3.9273    4.3929   -2.1316 H   0  0  0  0  0
    5.6915    4.4183   -2.1605 H   0  0  0  0  0
    3.6742    6.8293   -2.2275 H   0  0  0  0  0
    3.7199    8.9642   -0.9895 H   0  0  0  0  0
    4.9144    9.1238    1.1770 H   0  0  0  0  0
    6.0838    7.1558    2.0981 H   0  0  0  0  0
    7.3606    4.8991    0.9203 H   0  0  0  0  0
    6.0703    4.5788    2.0873 H   0  0  0  0  0
    9.4168    4.1430   -0.3104 H   0  0  0  0  0
   10.5274    4.7881   -2.4429 H   0  0  0  0  0
    8.0285    2.0669   -4.6147 H   0  0  0  0  0
    6.8976    1.3897   -2.5059 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
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M  END

>  <Chemical Name>
BAS 01923086

>  <PubChem CID>
2898020

>  <Formula>
C20H23FN2O3S

>  <Molecular Weight>
390.473000

>  <IUPAC Name>
N-tert-butyl-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC(C)(C)NC(=O)C1CC2=CC=CC=C2CN1S(=O)(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H23FN2O3S/c1-20(2,3)22-19(24)18-12-14-6-4-5-7-15(14)13-23(18)27(25,26)17-10-8-16(21)9-11-17/h4-11,18H,12-13H2,1-3H3,(H,22,24)

>  <InChI Key>
AAJPBGSVEDDJSI-UHFFFAOYSA-N

