2726
  -OEChem-04252423382D

 40 42  0     0  0  0  0  0  0999 V2000
    8.1962   -0.9585    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9827    0.0000 S   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
    4.6660    0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5173    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
    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
    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
    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
    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
    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
    3.1894    0.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.0653    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
    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
    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
    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
    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
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 19  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  2  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHAYAAAAACArBUCQywYMAAAiAACRCQACCAAAhDxAIiBwIZogIIGLh05GEIAhggADoyAcQAAAAAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-chloro-10-phenothiazinyl)-N,N-dimethyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-chlorophenothiazin-10-yl)-<I>N</I>,<I>N</I>-dimethylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-chloranylphenothiazin-10-yl)-N,N-dimethyl-propan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.2

> <PUBCHEM_EXACT_MASS>
318.0957475

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19ClN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
31.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.0957475

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
11  15  8
12  18  8
13  19  8
14  20  8
15  21  8
18  20  8
19  21  8
8  10  8
8  12  8
9  11  8
9  13  8

$$$$