441185
  -OEChem-04252405502D

 58 61  0     0  0  0  0  0  0999 V2000
    7.1962   -3.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224   -4.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -1.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -3.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.7847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    2.1195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.9056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.2153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    4.2847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -4.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.4525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -3.6308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9022   -3.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324   -3.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2863   -2.7873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 53  1  0  0  0  0
  3 28  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 25  2  0  0  0  0
 20 48  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgQACAAADAzh2AYywYMAAgiIAqRSQACCAAAlChAIiB0IZMgKcHLg1ZGUIQhggAD4yYcYiYCeCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[10-[3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl]-3-phenothiazinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-3-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[10-[3-[4-(2-hydroxyethyl)piperazino]propyl]phenothiazin-3-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O2S/c1-18(28)19-7-8-21-23(17-19)29-22-6-3-2-5-20(22)26(21)10-4-9-24-11-13-25(14-12-24)15-16-27/h2-3,5-8,17,27H,4,9-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
FVHDZPDLOWZOOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
411.19804835

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC2=C(C=C1)N(C3=CC=CC=C3S2)CCCN4CCN(CC4)CCO

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.19804835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  18  8
16  20  8
17  19  8
17  21  8
18  22  8
19  23  8
20  25  8
21  26  8
22  24  8
23  27  8
24  25  8
26  27  8

$$$$