10660
 OpenBabel05082101102D

 61 63  0  0  0  0  0  0  0  0999 V2000
    5.9674    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   10.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   13.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    3.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    1.8153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   10.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   12.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369   13.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   13.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   10.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8395    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   11.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   11.6310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4810   12.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   12.3463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909   11.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    9.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641   12.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    4.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   14.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269   13.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5790   13.2017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059   14.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   14.2756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   12.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   10.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1495    4.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    3.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5295    3.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.6186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700   12.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  8 43  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 11 17  2  0  0  0  0
 11 19  1  0  0  0  0
 12 18  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  2  0  0  0  0
 16 21  1  0  0  0  0
 17 26  1  0  0  0  0
 17 39  1  0  0  0  0
 18 27  1  0  0  0  0
 18 40  1  0  0  0  0
 19 28  2  0  0  0  0
 19 41  1  0  0  0  0
 20 29  2  0  0  0  0
 20 42  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
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 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  2  0  0  0  0
 26 53  1  0  0  0  0
 27 33  2  0  0  0  0
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 28 32  1  0  0  0  0
 28 55  1  0  0  0  0
 29 33  1  0  0  0  0
 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
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10660

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
509

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgIQAAAADBzhngYzsJfJlACoAydydACCgC2nEKAJmQGoXMiKbirAeTiXMIgsxyNYqGeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzhydryloxy-N,N-dimethyl-ethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione

>  <PUBCHEM_IUPAC_CAS_NAME>
8-chloro-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylmethyl)oxy-N,N-dimethylethanamine

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzhydryloxy-<I>N</I>,<I>N</I>-dimethylethanamine;8-chloro-1,3-dimethyl-7<I>H</I>-purine-2,6-dione

>  <PUBCHEM_IUPAC_NAME>
2-benzhydryloxy-N,N-dimethylethanamine;8-chloro-1,3-dimethyl-7H-purine-2,6-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-chloranyl-1,3-dimethyl-7H-purine-2,6-dione;2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzhydryloxyethyl(dimethyl)amine;8-chloro-1,3-dimethyl-7H-purine-2,6-quinone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21NO.C7H7ClN4O2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h3-12,17H,13-14H2,1-2H3;1-2H3,(H,9,10)

>  <PUBCHEM_IUPAC_INCHIKEY>
NFLLKCVHYJRNRH-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
469.188067

>  <PUBCHEM_MOLECULAR_FORMULA>
C24H28ClN5O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
470

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl.CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2

>  <PUBCHEM_CACTVS_TPSA>
81.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.188067

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
33

>  <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>
11  17  8
11  19  8
12  18  8
12  20  8
15  16  8
16  21  8
17  26  8
18  27  8
19  28  8
20  29  8
26  32  8
27  33  8
28  32  8
29  33  8
6  15  8
6  22  8
7  21  8
7  22  8
8  16  8
8  31  8
9  15  8
9  31  8

$$$$
