
 CHEMBL29705

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.2153    4.1721   -4.8186 C   0  0  0  0  0
    0.6276    2.9424   -4.2427 C   0  0  0  0  0
    0.0922    2.7514   -2.9881 C   0  0  0  0  0
   -0.4131    1.4952   -2.8926 O   0  0  0  0  0
   -0.1393    0.7981   -4.0534 N   0  0  0  0  0
    0.5052    1.6607   -4.8493 C   0  0  0  0  0
    0.9781    1.2135   -6.1805 C   0  0  0  0  0
    0.0163    3.7107   -1.9351 N   0  0  0  0  0
    1.4666    3.7190   -1.0313 S   0  0  0  0  0
    1.2158    2.9087    0.1426 O   0  0  0  0  0
    2.6095    3.4848   -1.8874 O   0  0  0  0  0
    1.5406    5.4175   -0.5209 C   0  0  0  0  0
    1.0294    5.7910    0.7245 C   0  0  0  0  0
    1.1596    7.1135    1.2026 C   0  0  0  0  0
    1.7975    8.0608    0.3586 C   0  0  0  0  0
    1.9250    9.3902    0.7790 C   0  0  0  0  0
    1.4351    9.7931    2.0171 C   0  0  0  0  0
    0.8211    8.8683    2.8598 C   0  0  0  0  0
    0.6756    7.5219    2.4829 C   0  0  0  0  0
    0.0991    6.5642    3.3581 N   0  0  0  0  0
    1.1377    5.8275    4.0924 C   0  0  0  0  0
   -0.9962    7.0385    4.2051 C   0  0  0  0  0
    2.3067    7.6657   -0.8911 C   0  0  0  0  0
    2.1914    6.3470   -1.3275 C   0  0  0  0  0
    0.9732    4.2560   -5.8833 H   0  0  0  0  0
    2.3040    4.1656   -4.7134 H   0  0  0  0  0
    0.8259    5.0689   -4.3258 H   0  0  0  0  0
    1.6901    1.9243   -6.6114 H   0  0  0  0  0
    0.1356    1.1114   -6.8713 H   0  0  0  0  0
    1.4841    0.2450   -6.1056 H   0  0  0  0  0
   -0.6885    3.3801   -1.2696 H   0  0  0  0  0
    0.5307    5.0481    1.3448 H   0  0  0  0  0
    2.4112   10.1273    0.1436 H   0  0  0  0  0
    1.5422   10.8274    2.3334 H   0  0  0  0  0
    0.4797    9.2144    3.8304 H   0  0  0  0  0
    1.8883    5.3916    3.4241 H   0  0  0  0  0
    0.6814    4.9968    4.6422 H   0  0  0  0  0
    1.6488    6.4749    4.8142 H   0  0  0  0  0
   -1.7321    7.6051    3.6238 H   0  0  0  0  0
   -0.6364    7.6565    5.0354 H   0  0  0  0  0
   -1.5208    6.1791    4.6372 H   0  0  0  0  0
    2.8140    8.3858   -1.5304 H   0  0  0  0  0
    2.6177    6.0557   -2.2843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 24  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 23  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 36  1  0  0  0
 21 37  1  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL29705

>  <PubChem CID>
10020445

>  <Formula>
C17H19N3O3S

>  <Molecular Weight>
345.417000

>  <IUPAC Name>
8-(dimethylamino)-N-(3,4-dimethyl-1,2-oxazol-5-yl)naphthalene-2-sulfonamide

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC3=C(C=CC=C3N(C)C)C=C2

>  <Isomeric SMILES>
CC1=C(ON=C1C)NS(=O)(=O)C2=CC3=C(C=CC=C3N(C)C)C=C2

>  <InChI Std. ID>
InChI=1S/C17H19N3O3S/c1-11-12(2)18-23-17(11)19-24(21,22)14-9-8-13-6-5-7-16(20(3)4)15(13)10-14/h5-10,19H,1-4H3

>  <InChI Key>
CDAANMFWIWNGIT-UHFFFAOYSA-N

