
 SMR000081775

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.0771    0.5920   -0.3862 C   0  0  0  0  0
    2.5189    0.4776   -0.2011 N   0  0  0  0  0
    3.1266   -0.8063   -0.2027 C   0  0  0  0  0
    4.4975   -0.9203    0.0278 C   0  0  0  0  0
    5.1324   -2.1718    0.0561 C   0  0  0  0  0
    4.3857   -3.3237   -0.1852 C   0  0  0  0  0
    3.0123   -3.2358   -0.4113 C   0  0  0  0  0
    2.3890   -1.9828   -0.4192 C   0  0  0  0  0
    5.1691   -4.9163   -0.1319 S   0  0  0  0  0
    6.3712   -4.8158    0.6648 O   0  0  0  0  0
    4.1416   -5.8856    0.1865 O   0  0  0  0  0
    5.5651   -5.1859   -1.7554 N   0  0  0  0  0
    6.8194   -4.7003   -2.2216 C   0  0  0  0  0
    6.9176   -3.4000   -2.7185 C   0  0  0  0  0
    8.1647   -2.9639   -3.1129 C   0  0  0  0  0
    9.2782   -3.7669   -3.0241 C   0  0  0  0  0
    9.2082   -5.0526   -2.5333 C   0  0  0  0  0
    7.9575   -5.5222   -2.1208 C   0  0  0  0  0
   10.4032   -3.1445   -3.4648 O   0  0  0  0  0
    9.8775   -1.8471   -3.8153 C   0  0  0  0  0
    8.4512   -1.7359   -3.6226 O   0  0  0  0  0
    5.2936    0.2979    0.2359 C   0  0  0  0  0
    6.4954    0.1975    0.4721 O   0  0  0  0  0
    4.6227    1.5081    0.1453 N   0  0  0  0  0
    3.2508    1.6493   -0.0181 C   0  0  0  0  0
    2.7068    2.7556   -0.0001 O   0  0  0  0  0
    5.4232    2.7053    0.3279 C   0  0  0  0  0
    0.7310    1.6278   -0.3312 H   0  0  0  0  0
    0.5631    0.0297    0.4001 H   0  0  0  0  0
    0.8069    0.2028   -1.3730 H   0  0  0  0  0
    6.2018   -2.2391    0.2541 H   0  0  0  0  0
    2.4177   -4.1327   -0.5771 H   0  0  0  0  0
    1.3176   -1.9606   -0.5989 H   0  0  0  0  0
    5.3158   -6.1397   -2.0185 H   0  0  0  0  0
    6.0553   -2.7515   -2.8078 H   0  0  0  0  0
   10.0951   -5.6717   -2.4587 H   0  0  0  0  0
    7.8785   -6.5236   -1.7052 H   0  0  0  0  0
   10.3763   -1.0882   -3.2011 H   0  0  0  0  0
   10.1041   -1.6512   -4.8695 H   0  0  0  0  0
    4.8886    3.6137    0.0388 H   0  0  0  0  0
    6.3371    2.6325   -0.2711 H   0  0  0  0  0
    5.7052    2.7760    1.3834 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 22  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 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 21  1  0  0  0
 15 16  2  0  0  0
 16 19  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 27 40  1  0  0  0
 27 41  1  0  0  0
 27 42  1  0  0  0
M  END

>  <Chemical Name>
SMR000081775

>  <PubChem CID>
1518966

>  <Formula>
C17H15N3O6S

>  <Molecular Weight>
389.382000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2,4-dioxoquinazoline-6-sulfonamide

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C1=O)C

>  <Isomeric SMILES>
CN1C2=C(C=C(C=C2)S(=O)(=O)NC3=CC4=C(C=C3)OCO4)C(=O)N(C1=O)C

>  <InChI Std. ID>
InChI=1S/C17H15N3O6S/c1-19-13-5-4-11(8-12(13)16(21)20(2)17(19)22)27(23,24)18-10-3-6-14-15(7-10)26-9-25-14/h3-8,18H,9H2,1-2H3

>  <InChI Key>
LWIKHGZXLFCVJJ-UHFFFAOYSA-N

