68352966
  -OEChem-05062404412D

 38 41  0     1  0  0  0  0  0999 V2000
    4.6783    2.1222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958   -1.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8958   -1.7806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7619   -1.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7619   -2.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7354   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3235   -0.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498   -2.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   -2.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -2.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988    1.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    2.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    2.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  7  2  1  1  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  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 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68352966

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
397

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQQAAAADDzh3gYyx7JIFAikAyRiRACD+KBhKjhImLw27JgPJqLksZuHOCrm0BHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropanamine

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]-1-cyclopropanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]cyclopropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxyphenoxy]cyclopropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S)-2-[5-(1,3-benzothiazol-2-yl)-2-methoxy-phenoxy]cyclopropyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O2S/c1-20-13-7-6-10(8-15(13)21-14-9-11(14)18)17-19-12-4-2-3-5-16(12)22-17/h2-8,11,14H,9,18H2,1H3/t11?,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVVRBKNXTMPZLN-IAXJKZSUSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
312.09324893

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)OC4CC4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC3=CC=CC=C3S2)O[C@H]4CC4N

> <PUBCHEM_CACTVS_TPSA>
85.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.09324893

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  15  8
1  16  8
10  12  8
11  13  8
12  14  8
13  14  8
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
7  2  5
21  22  8
6  4  3
5  15  8
5  17  8
9  10  8
9  11  8

$$$$