9799888
  -OEChem-05062416592D

 50 53  0     1  0  0  0  0  0999 V2000
    4.6783    3.3358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -1.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.9330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -1.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -3.0636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -2.2665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.1885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793   -1.5870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -3.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519   -4.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988   -3.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249   -2.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519   -3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988   -2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.4657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419    0.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -1.7974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    3.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 21  1  0  0  0  0
  5 46  1  0  0  0  0
  6 21  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9799888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHAQYAAAADSjBXgQ30bbIEAimAyRjZACT8Ktxirld2Dw4ZJiIKKLgmZGEIAhokAJIyCcQgMAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]-1,3-benzothiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-benzothiazol-2-yl-[4-[2-ethyl-1-(1,2,4-triazol-1-yl)butyl]phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
SNFYYXUGUBUECJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
377.16741693

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N5S

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)C(C1=CC=C(C=C1)NC2=NC3=CC=CC=C3S2)N4C=NC=N4

> <PUBCHEM_CACTVS_TPSA>
83.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.16741693

> <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  21  8
1  22  8
11  14  8
11  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  16  8
2  3  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  20  8
4  16  8
4  20  8
6  21  8
6  23  8
8  7  3

$$$$