
 AC1LT76E

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.3493   -8.4270   -2.8213 C   0  0  0  0  0
    2.1377   -6.9662   -2.5479 C   0  0  0  0  0
    0.8398   -6.4555   -2.4301 C   0  0  0  0  0
    0.6122   -5.0972   -2.1483 C   0  0  0  0  0
    1.7185   -4.2372   -1.9917 C   0  0  0  0  0
    3.0254   -4.7500   -2.0966 C   0  0  0  0  0
    3.2237   -6.1012   -2.3927 C   0  0  0  0  0
    4.1868   -3.9612   -1.7924 N   0  0  0  0  0
    4.6945   -3.9644   -0.1661 S   0  0  0  0  0
    5.4632   -2.7509    0.0067 O   0  0  0  0  0
    3.5783   -4.2830    0.6959 O   0  0  0  0  0
    5.8432   -5.3206   -0.1189 C   0  0  0  0  0
    5.3807   -6.6130    0.1247 C   0  0  0  0  0
    6.2894   -7.6819    0.1375 C   0  0  0  0  0
    7.6590   -7.4706   -0.0160 C   0  0  0  0  0
    8.1092   -6.1545   -0.2171 C   0  0  0  0  0
    7.2082   -5.0844   -0.2765 C   0  0  0  0  0
    8.5490   -8.5756    0.0432 N   0  0  0  0  0
    8.1022   -9.8865    0.1984 C   0  0  0  0  0
    8.8878  -10.8339    0.2731 O   0  0  0  0  0
    6.7271  -10.0731    0.2608 N   0  0  0  0  0
    5.7859   -9.0554    0.2813 C   0  0  0  0  0
    4.5756   -9.2418    0.3880 O   0  0  0  0  0
    6.2207  -11.4279    0.3887 C   0  0  0  0  0
    9.9868   -8.3463   -0.0390 C   0  0  0  0  0
    1.5253   -2.8317   -1.7556 C   0  0  0  0  0
    1.3975   -1.6916   -1.6096 N   0  0  0  0  0
   -0.8101   -4.6097   -2.0688 C   0  0  0  0  0
    3.4132   -8.6861   -2.8182 H   0  0  0  0  0
    1.9384   -8.6909   -3.8006 H   0  0  0  0  0
    1.8594   -9.0292   -2.0491 H   0  0  0  0  0
   -0.0083   -7.1292   -2.5545 H   0  0  0  0  0
    4.2340   -6.4891   -2.4969 H   0  0  0  0  0
    4.2058   -2.9991   -2.1415 H   0  0  0  0  0
    4.3182   -6.7981    0.2796 H   0  0  0  0  0
    9.1642   -5.9244   -0.3407 H   0  0  0  0  0
    7.5838   -4.0754   -0.4396 H   0  0  0  0  0
    6.9697  -12.1792    0.1251 H   0  0  0  0  0
    5.3499  -11.5618   -0.2616 H   0  0  0  0  0
    5.9066  -11.5831    1.4258 H   0  0  0  0  0
   10.5618   -9.2714    0.0564 H   0  0  0  0  0
   10.2953   -7.6797    0.7730 H   0  0  0  0  0
   10.2282   -7.9026   -1.0100 H   0  0  0  0  0
   -0.9190   -3.7783   -1.3662 H   0  0  0  0  0
   -1.4720   -5.4062   -1.7107 H   0  0  0  0  0
   -1.1490   -4.2912   -3.0591 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 22  1  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 27  3  0  0  0
 28 44  1  0  0  0
 28 45  1  0  0  0
 28 46  1  0  0  0
M  END

>  <Chemical Name>
AC1LT76E

>  <PubChem CID>
1503534

>  <Formula>
C19H18N4O4S

>  <Molecular Weight>
398.437000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C(=C1)NS(=O)(=O)C2=CC3=C(C=C2)N(C(=O)N(C3=O)C)C)C#N)C

>  <Isomeric SMILES>
CC1=CC(=C(C(=C1)NS(=O)(=O)C2=CC3=C(C=C2)N(C(=O)N(C3=O)C)C)C#N)C

>  <InChI Std. ID>
InChI=1S/C19H18N4O4S/c1-11-7-12(2)15(10-20)16(8-11)21-28(26,27)13-5-6-17-14(9-13)18(24)23(4)19(25)22(17)3/h5-9,21H,1-4H3

>  <InChI Key>
UAEXOTUMXRTFIH-UHFFFAOYSA-N

