16194136
  -OEChem-05102423032D

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M  END
> <PUBCHEM_COMPOUND_CID>
16194136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx8AAAHgYQAAAADArF3iSywfPIEAioAyVyVACCgCAhDzAImLA4ZpgIYOLhk5GUIAxglgDoyAcQgMAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H28ClN3OS/c1-3-25(4-2)12-11-23-20(26)14-27-21-16-7-5-6-8-18(16)24-19-13-15(22)9-10-17(19)21/h9-10,13H,3-8,11-12,14H2,1-2H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
TUBJXKBDAVRNIU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
405.1641614

> <PUBCHEM_MOLECULAR_FORMULA>
C21H28ClN3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
406.0

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

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

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.1641614

> <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>
10  12  8
10  13  8
13  14  8
14  15  8
14  16  8
15  18  8
16  23  8
18  24  8
23  24  8
4  12  8
4  15  8

$$$$