5454
 OpenBabel05082101102D

 59 62  0  0  0  0  0  0  0  0999 V2000
    9.8602   -1.2085    0.0000 S   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
   10.3636   -2.0726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569   -0.3444    0.0000 O   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
   10.7243   -0.7052    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
    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    1.2673    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
    2.0000    3.2673    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
    6.3301   -1.2327    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
    8.0901   -1.1980    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
    8.9962   -1.7118    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   -1.1980    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
    4.5702   -3.2673    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
    3.6641   -2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7205    0.2948    0.0000 C   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
    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
    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
    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
    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
    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
    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
    6.8671    0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  4  2  0  0  0  0
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  2 21  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 29  1  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
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 15 16  2  3  0  0  0
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 29 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5454

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
711

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAAAAAAA8aIEAAAAAAACRQAAAHAQAQAAADADBWAQyAYMAAAqAAiBCAHBCABAgCBAIiBgIAIgIYCKgERCUIAAggACoiAcAgMAOAAgAgAAEAAAAEAEAAAgAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

>  <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-9-[3-(4-methyl-1-piperazinyl)propylidene]-2-thioxanthenesulfonamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

>  <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-9-[3-(4-methylpiperazin-1-yl)propylidene]thioxanthene-2-sulfonamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N,N-dimethyl-9-[3-(4-methylpiperazino)propylidene]thioxanthene-2-sulfonamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O2S2/c1-24(2)30(27,28)18-10-11-23-21(17-18)19(20-7-4-5-9-22(20)29-23)8-6-12-26-15-13-25(3)14-16-26/h4-5,7-11,17H,6,12-16H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
GFBKORZTTCHDGY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3.8

>  <PUBCHEM_EXACT_MASS>
443.17012

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O2S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
443.6

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C

>  <PUBCHEM_CACTVS_TPSA>
77.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.17012

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
30

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  16  1
17  19  8
17  20  8
18  21  8
18  24  8
19  23  8
20  22  8
21  26  8
22  25  8
23  25  8
24  27  8
26  28  8
27  28  8

$$$$
