16195481
  -OEChem-04262411132D

 48 50  0     0  0  0  0  0  0999 V2000
    9.8602   -3.2021    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    3.2979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -4.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3603   -2.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.2979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.7021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    3.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7856   -1.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1841   -1.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.5821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -3.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.9179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -3.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632   -3.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    0.2714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    0.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    4.3197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    4.9421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    4.3245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  2  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  1  0  0  0  0
  4 28  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 26  1  0  0  0  0
  8 38  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195481

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
686

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQQAAADAzB2AYzx4LABAKkAiZiZHDCCBEhIgkJiJgu7JiNJqLE+ZuEMCpm0BvK6Cew0JMOMEABAgACQABggAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(6,7-dimethoxy-2-thioxo-1H-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(6,7-dimethoxy-2-sulfanylidene-1<I>H</I>-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(6,7-dimethoxy-2-sulfanylidene-1H-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(6,7-dimethoxy-2-thioxo-1H-quinazolin-4-yl)amino]ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O4S2/c1-25-15-9-13-14(10-16(15)26-2)21-18(27)22-17(13)20-8-7-11-3-5-12(6-4-11)28(19,23)24/h3-6,9-10H,7-8H2,1-2H3,(H2,19,23,24)(H2,20,21,22,27)

> <PUBCHEM_IUPAC_INCHIKEY>
DQUACDHKSONRST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
420.09259748

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=S)N2)NCCC3=CC=C(C=C3)S(=O)(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=S)N2)NCCC3=CC=C(C=C3)S(=O)(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
156

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.09259748

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
13  17  8
14  18  8
14  19  8
16  20  8
17  22  8
18  24  8
19  25  8
20  23  8
21  24  8
21  25  8
22  23  8
8  16  8
8  26  8
9  15  8
9  26  8

$$$$