59170017
  -OEChem-04272400172D

 53 55  0     1  0  0  0  0  0999 V2000
    5.5443    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    1.2320    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   14.6279   -1.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    0.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356   -0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    1.7881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    2.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6648   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4379    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5910   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59170017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAjh3gYywbMIFAikAyRiRACD8KBhCjhImDw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[2-(dimethylamino)ethoxy]ethyl]-<I>N</I>-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(dimethylamino)ethoxy]ethyl]-N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
dimethyl-[2-[2-[N-methyl-4-(6-methyl-1,3-benzothiazol-2-yl)anilino]ethoxy]ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3OS/c1-16-5-10-19-20(15-16)26-21(22-19)17-6-8-18(9-7-17)24(4)12-14-25-13-11-23(2)3/h5-10,15H,11-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
JZSHSFRDQKCDRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
369.18748367

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
369.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N(C)CCOCCN(C)C

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.18748367

> <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  17  8
1  18  8
11  15  8
11  16  8
12  15  8
13  16  8
18  19  8
18  20  8
19  22  8
20  21  8
21  25  8
22  25  8
5  17  8
5  19  8
7  12  8
7  13  8

$$$$