59170015
  -OEChem-05072408132D

 59 61  0     0  0  0  0  0  0999 V2000
    5.5443    2.9028    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279    0.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6279   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6279   -2.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    2.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6279   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1279   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    1.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    1.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    2.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    3.5010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7105    0.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0202    0.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5453   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2356   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7105   -1.1540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0202   -0.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2105   -2.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5202   -1.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5453   -3.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2356   -3.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279   -3.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7479   -3.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.1279   -2.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  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
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59170015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADAjh3gYywbLIFAikAyRiRACD8KBhCjhImLw4ZJgLIKLgkZGHIAhgkAD6yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O3S/c1-3-11-26-13-15-28-16-14-27-12-10-24-20-7-5-19(6-8-20)23-25-21-9-4-18(2)17-22(21)29-23/h4-9,17,24H,3,10-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YTVFMKCULNUWFR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
414.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOCCOCCOCCNC1=CC=C(C=C1)C2=NC3=C(S2)C=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
1  12  8
12  13  8
12  20  8
13  23  8
14  16  8
15  17  8
20  21  8
21  25  8
23  25  8
6  11  8
6  13  8
8  14  8
8  15  8
9  16  8
9  17  8

$$$$