4121720
  -OEChem-05191308262D

 39 41  0     0  0  0  0  0  0999 V2000
    6.4103   -1.3638    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -0.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -2.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    0.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -2.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0591    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5591    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9939   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4939   -1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939   -2.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9887    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7004    1.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1072    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5765   -0.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8863    0.0515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9689   -1.8237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9689   -1.0266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839   -2.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    1.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5953    2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8608    3.1658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 21  2  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 19 31  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  CHG  2   7  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
4121720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOABAAAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgQEAAAACAzh0AYzyYMQRAipACXSfwKCGAFhKhApiBzIZMoLICLgmbWHIAxggADayIcQAAAAAACAACAAAQAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2,3-dihydro-1,4-dioxin-5-yl(oxo)methyl]imino-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-(2,3-dihydro-1,4-dioxine-5-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-(2,3-dihydro-1,4-dioxin-5-ylcarbonylimino)-6-nitro-1,3-benzothiazol-3-yl]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2,3-dihydro-p-dioxin-5-carbonylimino)-6-nitro-1,3-benzothiazol-3-yl]acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13N3O7S/c1-23-13(19)7-17-10-3-2-9(18(21)22)6-12(10)26-15(17)16-14(20)11-8-24-4-5-25-11/h2-3,6,8H,4-5,7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DBFUHNHQFOGQPH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
379.047421

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.34462

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=COCCO3

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CN1C2=C(C=C(C=C2)[N+](=O)[O-])SC1=NC(=O)C3=COCCO3

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.047421

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  13  8
1  14  8
12  13  8
12  16  8
13  17  8
16  19  8
17  18  8
18  19  8
9  12  8
9  14  8

$$$$