68352973
  -OEChem-05042407512D

 39 41  0     1  0  0  0  0  0999 V2000
    4.6783    1.4392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.2315    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -0.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.2451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.8465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8695   -0.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68352973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADCzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw2bJgOJqLksZuHOCjk0BHo6AeQ0AIOIAAAAAAAAQBAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(1,3-benzothiazol-2-yl)phenoxy]-2-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_NAME>
1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(1,3-benzothiazol-2-yl)phenoxy]butan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[4-(1,3-benzothiazol-2-yl)phenoxy]methyl]propylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N2OS/c1-2-13(18)11-20-14-9-7-12(8-10-14)17-19-15-5-3-4-6-16(15)21-17/h3-10,13H,2,11,18H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZTLSDSUNDJCOBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.3

> <PUBCHEM_EXACT_MASS>
298.11398438

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
298.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(COC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(COC1=CC=C(C=C1)C2=NC3=CC=CC=C3S2)N

> <PUBCHEM_CACTVS_TPSA>
76.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
298.11398438

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  16  8
10  14  8
10  15  8
12  14  8
13  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
5  3  3
4  11  8
4  17  8
9  12  8
9  13  8

$$$$