66963543
  -OEChem-05132409202D

 50 49  0     1  0  0  0  0  0999 V2000
    7.6660    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    5.5714    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   10.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   11.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2134    3.9620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970    3.9007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   10.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7970    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2970    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2970    3.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7970    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    4.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7970    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    5.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    3.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    5.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5351    4.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7970    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   10.0049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7330    9.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9870    3.3638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1070    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1070    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1070    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    6.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4011    3.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    5.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9982    3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6070    4.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330   10.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2601    2.7247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1070    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    3.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    9.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7330    8.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3530    9.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   10.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670   11.1249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0020   10.3149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 49  1  0  0  0  0
  2 50  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 27  1  0  0  0  0
  4 48  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
 25  8  1  6  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  3  0  0  0
 14 28  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 39  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>
66963543

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
372

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABGAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQCAAADCjB3gQyybLIEgisAyTyTACD8KBhCjhImL24ZJgKIKLgkZGEYAhgkADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-aminopropanoic acid;4-[2-(1,3-benzothiazol-2-yl)vinyl]-N-methyl-aniline;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminopropanoic acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylaniline;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-aminopropanoic acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-<I>N</I>-methylaniline;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
(2S)-2-aminopropanoic acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methylaniline;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanylpropanoic acid;4-[2-(1,3-benzothiazol-2-yl)ethenyl]-N-methyl-aniline;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminopropionic acid;[4-[2-(1,3-benzothiazol-2-yl)vinyl]phenyl]-methyl-amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H14N2S.C3H7NO2.2ClH/c1-17-13-9-6-12(7-10-13)8-11-16-18-14-4-2-3-5-15(14)19-16;1-2(4)3(5)6;;/h2-11,17H,1H3;2H,4H2,1H3,(H,5,6);2*1H/t;2-;;/m.0../s1

> <PUBCHEM_IUPAC_INCHIKEY>
MXJAJECOUOYKEK-IDMSKUQBSA-N

> <PUBCHEM_EXACT_MASS>
427.0888035

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23Cl2N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
428.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)N.CNC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)N.CNC1=CC=C(C=C1)C=CC2=NC3=CC=CC=C3S2.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.0888035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  21  8
11  15  8
11  16  8
13  18  8
13  19  8
14  17  1
15  18  8
16  19  8
20  22  8
21  23  8
22  23  8
3  12  8
3  9  8
6  10  8
6  12  8
25  8  6
9  10  8
9  20  8

$$$$