70356703
  -OEChem-05102418182D

 44 46  0     1  0  0  0  0  0999 V2000
    4.6660   -2.4827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1923    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.9552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8000    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3321   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221    1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760    1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560    3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8678   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665   -1.5752    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 23  2  0  0  0  0
  3  6  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 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 23  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 21  1  0  0  0  0
 14 31  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 17 22  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70356703

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgQQAAAADCjB2AQywYNAAAiIAiVSUACCAAAlChAIiB0IZMgIYHLglZGUIQhggADoyYcciACOEAAAQAAAAQAgAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
10-[1-(dimethylamino)propan-2-yl]-2-phenothiazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
10-[1-(dimethylamino)propan-2-yl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
10-[2-(dimethylamino)-1-methyl-ethyl]phenothiazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N3OS/c1-12(11-20(2)3)21-14-6-4-5-7-16(14)23-17-9-8-13(18(19)22)10-15(17)21/h4-10,12H,11H2,1-3H3,(H2,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RRLJJZPMJVVQDU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
327.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN(C)C)N1C2=CC=CC=C2SC3=C1C=C(C=C3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.14053348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  15  8
12  17  8
13  16  8
14  21  8
15  20  8
16  20  8
17  22  8
21  22  8
6  10  3
8  11  8
8  13  8
9  12  8
9  14  8

$$$$