68339970
  -OEChem-05052416362D

 46 49  0     1  0  0  0  0  0999 V2000
    9.0084    0.0547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798   -1.5590    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8534   -0.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8353    1.3323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.0084   -1.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1798    0.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1308   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5920   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9399    0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0339    0.3624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2598   -1.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7475   -1.1852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    0.2955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  1  0  0  0  0
  3 46  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 21  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 33  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68339970

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjF3gSyybMIEgisAyTyTACD8KBhCjhImD24ZJgKIKLgkZGEYAxggADoyAcQgAAOAACAACAAAQAAAQAAQAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydrothiazole-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[6-[ethyl-(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydrothiazole-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[6-[ethyl-(phenylmethyl)amino]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[6-[benzyl(ethyl)amino]-1,3-benzothiazol-2-yl]-2-thiazoline-4-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19N3O2S2/c1-2-23(11-13-6-4-3-5-7-13)14-8-9-15-17(10-14)27-19(21-15)18-22-16(12-26-18)20(24)25/h3-10,16H,2,11-12H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VTGZHCZVPGCWTL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
397.09186920

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19N3O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC1=CC=CC=C1)C2=CC3=C(C=C2)N=C(S3)C4=NC(CS4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
119

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.09186920

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  11  8
1  18  8
11  12  8
11  13  8
13  17  8
14  17  8
15  22  8
15  23  8
16  24  3
22  25  8
23  26  8
25  27  8
26  27  8
6  13  8
6  18  8
8  12  8
8  14  8

$$$$