4917
  -OEChem-05221312252D

 49 52  0     0  0  0  0  0  0999 V2000
    9.8602   -1.2085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    3.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  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 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4917

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHAYAAAAACArBUCQywYMAAAiAACRCQACCAAAhDxAIiBwIZogIYGLh05GUIAhggADoyAcQAAAAAAIAAAIAAQAABAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

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

> <PUBCHEM_IUPAC_NAME>
2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-10-[3-(4-methylpiperazino)propyl]phenothiazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WIKYUJGCLQQFNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.9

> <PUBCHEM_EXACT_MASS>
373.137946

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24ClN3S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.94266

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
35

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.137946

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
14  18  8
15  17  8
15  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  24  8
23  25  8

$$$$