69499351
  -OEChem-05142403542D

 63 67  0     0  0  0  0  0  0999 V2000
    9.8744    1.0343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851    3.5943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752   -3.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0640   -3.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580    1.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4691   -2.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744    2.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.7686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.0784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -1.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.5784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0622    0.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0780    1.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 27  2  0  0  0  0
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 10 63  1  0  0  0  0
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 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69499351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74ABAAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAFgB/AAAHgQYQAAADAjB3gQ/8ffrEACqAzd3dACShDk1gqAZ+Tk4ZNiIKPLA3dGEpQhomALIyacciACOAAQAQAQGAAAACACACAwAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]-2-pyrimidinyl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[4-[3-(diethylamino)propyl-(1<I>H</I>-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_NAME>
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[[4-[3-(diethylamino)propyl-(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]-1,2-benzothiazol-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N8OS/c1-3-32(4-2)13-6-14-33(21-8-5-7-20-19(21)16-27-30-20)23-11-12-26-25(29-23)28-17-9-10-22-18(15-17)24(34)31-35-22/h5,7-12,15-16H,3-4,6,13-14H2,1-2H3,(H,27,30)(H,31,34)(H,26,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FWVFUFFBPDDDNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
488.21067872

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N8OS

> <PUBCHEM_MOLECULAR_WEIGHT>
488.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCCN(C1=NC(=NC=C1)NC2=CC3=C(C=C2)SNC3=O)C4=CC=CC5=C4C=NN5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCCN(C1=NC(=NC=C1)NC2=CC3=C(C=C2)SNC3=O)C4=CC=CC5=C4C=NN5

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.21067872

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  32  8
10  35  8
14  17  8
14  20  8
17  19  8
17  24  8
18  26  8
19  23  8
20  25  8
23  25  8
26  28  8
29  31  8
29  33  8
30  31  8
30  32  8
30  35  8
32  34  8
33  34  8
5  19  8
5  7  8
6  18  8
6  27  8
7  24  8
9  27  8
9  28  8

$$$$