4748
 OpenBabel05082101102D

 53 56  0  0  0  0  0  0  0  0999 V2000
   10.7263   -2.2685    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -4.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -2.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.5997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.2899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.1247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.6850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    3.0997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.7899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -4.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -4.1255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 50  1  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 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  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 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4748

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
463

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgYACAAACArh0CYwwYMAAgiAACRCQACCAAAhDxAIiBwIZogKcGLh05GUIAhggAD4yAcQAAAAAAIAAAIAAQAABAAABAACAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

>  <PUBCHEM_IUPAC_NAME>
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[3-(2-chloranylphenothiazin-10-yl)propyl]piperazin-1-yl]ethanol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[3-(2-chlorophenothiazin-10-yl)propyl]piperazino]ethanol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2

>  <PUBCHEM_IUPAC_INCHIKEY>
RGCVKNLCSQQDEP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
4.2

>  <PUBCHEM_EXACT_MASS>
403.148511

>  <PUBCHEM_MOLECULAR_FORMULA>
C21H26ClN3OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
404

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO

>  <PUBCHEM_CACTVS_TPSA>
55.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.148511

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <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  24  8
21  25  8
22  26  8
23  27  8
24  26  8
25  27  8

$$$$
