9642859
  -OEChem-04262423592D

 46 48  0     0  0  0  0  0  0999 V2000
    4.6783   -2.3184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -2.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -3.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.2232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    3.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8600    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.6444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    2.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.0165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.2709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    0.6050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921    2.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954    3.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9135    3.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740    1.0174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3214    1.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565    3.2700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 46  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  2  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 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
M  END
> <PUBCHEM_COMPOUND_CID>
9642859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAEABQAAAHgQISAAADAjh2AYzwYMAAgKgAjZjYHDSABAhAgAZiBgoZJgKMKLAmZGEIAhgiADYyAcQgAAOCAAAAAAEAAAQAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-[4-(dimethylamino)phenyl]methyleneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>E</I>)-[4-(dimethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[1,1-bis(oxidanylidene)-1,2-benzothiazol-3-yl]-[(E)-[4-(dimethylamino)phenyl]methylideneamino]amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1,1-diketo-1,2-benzothiazol-3-yl)-[(E)-[4-(dimethylamino)benzylidene]amino]amino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O3S/c1-21(2)15-9-7-14(8-10-15)13-19-22(11-12-23)18-16-5-3-4-6-17(16)26(24,25)20-18/h3-10,13,23H,11-12H2,1-2H3/b19-13+

> <PUBCHEM_IUPAC_INCHIKEY>
DSPHSNAKFZMIGD-CPNJWEJPSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
372.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=NN(CCO)C2=NS(=O)(=O)C3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=N/N(CCO)C2=NS(=O)(=O)C3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.12561169

> <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>
1

> <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>
10  14  8
13  15  8
14  16  8
15  16  8
18  21  8
18  22  8
20  23  8
20  24  8
21  23  8
22  24  8
9  10  8
9  13  8

$$$$