
 AC1LQTX7

 44 46  0  0  0  0  0  0  0  0999 V2000
    0.8917    0.4555    2.4753 C   0  0  0  0  0
    2.2964    0.6259    2.6145 O   0  0  0  0  0
    2.8431    1.7416    2.0445 C   0  0  0  0  0
    2.1750    2.6700    1.2481 C   0  0  0  0  0
    2.8596    3.7778    0.7300 C   0  0  0  0  0
    4.2171    3.9820    1.0152 C   0  0  0  0  0
    4.8868    3.0295    1.7940 C   0  0  0  0  0
    4.2024    1.9217    2.3031 C   0  0  0  0  0
    4.9119    5.1346    0.4985 N   0  0  0  0  0
    4.8495    5.3280   -0.8928 C   0  0  0  0  0
    4.2231    4.5954   -1.6626 O   0  0  0  0  0
    5.6187    6.4906   -1.4437 C   0  0  0  0  0
    5.5532    6.6805   -2.7801 C   0  0  0  0  0
    6.1684    7.7190   -3.5842 C   0  0  0  0  0
    6.0240    7.7802   -4.9175 C   0  0  0  0  0
    6.6528    8.8488   -5.7026 C   0  0  0  0  0
    5.9455   10.0482   -5.8711 C   0  0  0  0  0
    6.5083   11.1188   -6.5753 C   0  0  0  0  0
    7.7898   11.0125   -7.1172 C   0  0  0  0  0
    8.5142    9.8326   -6.9597 C   0  0  0  0  0
    7.9380    8.7626   -6.2592 C   0  0  0  0  0
    8.7210    7.5453   -6.1307 N   0  0  0  0  0
    9.8550    7.6538   -5.6470 O   0  0  0  0  0
    8.2212    6.4963   -6.5607 O   0  0  0  0  0
    6.3935    7.3499   -0.5290 C   0  0  0  0  0
    7.0664    8.3181   -0.8611 O   0  0  0  0  0
    6.3048    7.0121    0.7879 N   0  0  0  0  0
    5.5926    5.9961    1.3670 C   0  0  0  0  0
    5.6011    6.0041    3.0504 S   0  0  0  0  0
    0.6091   -0.4484    3.0236 H   0  0  0  0  0
    0.6149    0.3089    1.4263 H   0  0  0  0  0
    0.3453    1.2964    2.9155 H   0  0  0  0  0
    1.1226    2.5635    1.0061 H   0  0  0  0  0
    2.3095    4.4870    0.1155 H   0  0  0  0  0
    5.9500    3.1191    2.0009 H   0  0  0  0  0
    4.7356    1.1926    2.9089 H   0  0  0  0  0
    4.9605    5.9768   -3.3696 H   0  0  0  0  0
    6.7656    8.4819   -3.0906 H   0  0  0  0  0
    5.4476    7.0487   -5.4787 H   0  0  0  0  0
    4.9486   10.1621   -5.4476 H   0  0  0  0  0
    5.9447   12.0418   -6.6949 H   0  0  0  0  0
    8.2223   11.8510   -7.6587 H   0  0  0  0  0
    9.5144    9.7519   -7.3804 H   0  0  0  0  0
    6.8010    7.6320    1.4170 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 28  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 25  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 44  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
AC1LQTX7

>  <PubChem CID>
1356832

>  <Formula>
C20H15N3O5S

>  <Molecular Weight>
409.416000

>  <IUPAC Name>
1-(4-methoxyphenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CC=C3[N+](=O)[O-])C(=O)NC2=S

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C(=O)C(=CC=CC3=CC=CC=C3[N+](=O)[O-])C(=O)NC2=S

>  <InChI Std. ID>
InChI=1S/C20H15N3O5S/c1-28-15-11-9-14(10-12-15)22-19(25)16(18(24)21-20(22)29)7-4-6-13-5-2-3-8-17(13)23(26)27/h2-12H,1H3,(H,21,24,29)

>  <InChI Key>
HIDMRGKPCRILQV-UHFFFAOYSA-N

