72287
  -OEChem-05042409102D

 47 49  0     1  0  0  0  0  0999 V2000
    4.6660   -2.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4106    1.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0121    2.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    0.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -0.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140    3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780    0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562   -1.9933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   -1.7631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3720   -0.9171    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 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  6  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  2  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72287

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQAAAAADQzB0AYyx4MABAiAACRCQACCCAAhKhAIiBwObIgMJmLk8ZuEMChmwBno6AeQUAMAAIAAAgAAAQABAAAEAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-3-(2-methoxy-10-phenothiazinyl)-N,N,2-trimethyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>)-3-(2-methoxyphenothiazin-10-yl)-<I>N</I>,<I>N</I>,2-trimethylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-3-(2-methoxyphenothiazin-10-yl)-2-methyl-propyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <PUBCHEM_XLOGP3>
4.7

> <PUBCHEM_EXACT_MASS>
328.16093457

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
328.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN1C2=CC=CC=C2SC3=C1C=C(C=C3)OC)CN(C)C

> <PUBCHEM_CACTVS_TPSA>
41

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
328.16093457

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  12  8
10  14  8
11  17  8
12  18  8
13  19  8
14  20  8
17  21  8
18  22  8
19  21  8
20  22  8
5  8  6
9  11  8
9  13  8

$$$$