67638737
  -OEChem-05122414252D

 76 76  0     0  0  0  0  0  0999 V2000
    5.7746    5.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.7769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   14.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   13.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   13.2769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7746    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1765    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1765    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0426    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    5.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6406    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3105    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    8.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   14.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   14.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   14.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5369   14.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8245    8.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006   13.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976   13.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
67638737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
429

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQAAAADAvhmEaz0IfIFAioAiVSdACCUAlhAIAJiIAIRIjIKCLAmZHMIAhslgLIyAcQgMAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;N2,N4-diethyl-6-(methylthio)-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(butoxymethyl)-2-chloro-<I>N</I>-(2,6-diethylphenyl)acetamide;2-<I>N</I>,4-<I>N</I>-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(butoxymethyl)-2-chloranyl-N-(2,6-diethylphenyl)ethanamide;N2,N4-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(butoxymethyl)-2-chloro-N-(2,6-diethylphenyl)acetamide;ethyl-[4-(ethylamino)-6-(methylthio)-s-triazin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26ClNO2.C8H15N5S/c1-4-7-11-21-13-19(16(20)12-18)17-14(5-2)9-8-10-15(17)6-3;1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h8-10H,4-7,11-13H2,1-3H3;4-5H2,1-3H3,(H2,9,10,11,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
SLNUMZVFUNBHPM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
524.2700234

> <PUBCHEM_MOLECULAR_FORMULA>
C25H41ClN6O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
525.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl.CCNC1=NC(=NC(=N1)SC)NCC

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
524.2700234

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
10  34  8
11  12  8
11  13  8
12  17  8
13  18  8
17  19  8
18  19  8
8  30  8
8  31  8
9  31  8
9  34  8

$$$$