70154916
  -OEChem-05142414172D

 48 50  0     0  0  0  0  0  0999 V2000
    5.4400   -2.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -4.5271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2887   -4.5071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465    0.4926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233   -1.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1604   -4.0172    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2067   -0.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747    0.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4632   -0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3118   -2.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1720   -3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4285   -3.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -0.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4254    0.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2694    0.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8630   -0.0980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004   -1.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069   -0.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539   -0.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2444   -1.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -3.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -4.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0484   -4.0043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 25  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  2  0  0  0  0
  8 23  1  0  0  0  0
  9 18  1  0  0  0  0
  9 23  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  2  3  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
M  CHG  2   4  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70154916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgQEAAAADAzB3ga39vcYVAihAyZnZwCCiClxIqAB2CA+7JiNbqLE+NuUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[4-(1-methylsulfanyl-2-nitro-vinyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[4-[1-(methylthio)-2-nitroethenyl]-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[4-(1-methylsulfanyl-2-nitroethenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[4-(1-methylsulfanyl-2-nitroethenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[4-(1-methylsulfanyl-2-nitro-ethenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[4-[1-(methylthio)-2-nitro-vinyl]piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N5O4S/c1-25-14-8-12-13(9-15(14)26-2)18-11-19-17(12)21-6-4-20(5-7-21)16(27-3)10-22(23)24/h8-11H,4-7H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
FABOOSUZYKKTLQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
391.13142534

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
391.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=C[N+](=O)[O-])SC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=C[N+](=O)[O-])SC)OC

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.13142534

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
16  20  1
17  18  8
17  19  8
18  21  8
19  22  8
21  24  8
22  24  8
8  15  8
8  23  8
9  18  8
9  23  8

$$$$