16009147
  -OEChem-05112418412D

 58 60  0     0  0  0  0  0  0999 V2000
   10.7263   -4.7568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7327    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -2.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4362   -4.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -4.7673    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
    9.8622   -3.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.6282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -3.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0426   -2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9193   -4.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0426   -5.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8408   -5.2371    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
    3.9875    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    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
    8.9490   -2.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -5.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.8998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    5.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 26  2  0  0  0  0
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  6 26  1  0  0  0  0
  6 51  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
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  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
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  9 34  1  0  0  0  0
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 11 35  1  0  0  0  0
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 27 53  1  0  0  0  0
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 28 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16009147

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgYQAAAADArF3iSywfPIEAioAyVyVACCgCAhDzAImLA4ZpgIIOLh05GEIAxglgDoyAcQgMAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[3-(diethylamino)propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-<I>N</I>-[3-(diethylamino)propyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-[3-(diethylamino)propyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)thio]-N-[3-(diethylamino)propyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30ClN3OS/c1-3-26(4-2)13-7-12-24-21(27)15-28-22-17-8-5-6-9-19(17)25-20-14-16(23)10-11-18(20)22/h10-11,14H,3-9,12-13,15H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
PWRLQZHTWUDCMS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
419.1798115

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
420.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCNC(=O)CSC1=C2CCCCC2=NC3=C1C=CC(=C3)Cl

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.1798115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  8
10  13  8
13  14  8
14  15  8
14  18  8
15  22  8
18  24  8
22  25  8
24  25  8
4  12  8
4  15  8

$$$$