6761
  -OEChem-04272401052D

 51 54  0     0  0  0  0  0  0999 V2000
   10.7263   -1.8635    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -3.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -2.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.0047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.9703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.9953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -4.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -2.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -3.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -3.7206    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  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  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 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6761

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgYQAAAADQrB0CQwwYNAAAiIACVSUACCAAAhDxAIiB0IZogIIHLh05GEIAhgkADoyAcUAAAKAAIAAAIAAQAABAAABAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[3-(2-chlorophenothiazin-10-yl)propyl]isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24ClN3OS/c22-16-6-7-20-18(14-16)25(17-4-1-2-5-19(17)27-20)11-3-10-24-12-8-15(9-13-24)21(23)26/h1-2,4-7,14-15H,3,8-13H2,(H2,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
OSJJYEUEJRVVOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
401.1328613

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
402.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)N)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)N)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.1328613

> <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

$$$$