57867523
  -OEChem-04252410412D

 50 53  0     0  0  0  0  0  0999 V2000
    4.3260    0.7917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8388    4.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8497    4.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    4.2744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    1.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -5.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2565    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4375    3.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510    5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8552    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2674    5.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540    3.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729    5.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6549    5.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803    3.5072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6084    3.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8082    5.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0801    6.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    3.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0336    3.7335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    3.0683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    5.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    5.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    2.4870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -4.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249   -3.7134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264   -4.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739   -5.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 18  1  0  0  0  0
  4 40  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  2  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 28  1  0  0  0  0
  8 49  1  0  0  0  0
  8 50  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
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 20 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57867523

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAAAB+AAAHgQQAAAADAjh2gY98ZPIFAikAjZnZACC8KlxCjlJ2Kw4ZJiKIOLg2dGHJAhokALYyCcQAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[5-[(E)-3-aminoprop-1-enyl]-3-pyridyl]-N-(4-morpholino-2-pyridyl)thiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[5-[(E)-3-aminoprop-1-enyl]-3-pyridinyl]-N-[4-(4-morpholinyl)-2-pyridinyl]-2-thiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[5-[(<I>E</I>)-3-aminoprop-1-enyl]pyridin-3-yl]-<I>N</I>-(4-morpholin-4-ylpyridin-2-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
5-[5-[(E)-3-aminoprop-1-enyl]pyridin-3-yl]-N-(4-morpholin-4-ylpyridin-2-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[5-[(E)-3-azanylprop-1-enyl]pyridin-3-yl]-N-(4-morpholin-4-ylpyridin-2-yl)-1,3-thiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[5-[(E)-3-aminoprop-1-enyl]-3-pyridyl]thiazol-2-yl]-(4-morpholino-2-pyridyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N6OS/c21-4-1-2-15-10-16(13-22-12-15)18-14-24-20(28-18)25-19-11-17(3-5-23-19)26-6-8-27-9-7-26/h1-3,5,10-14H,4,6-9,21H2,(H,23,24,25)/b2-1+

> <PUBCHEM_IUPAC_INCHIKEY>
DGFBQIUWOOMLCQ-OWOJBTEDSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
394.15758052

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC(=NC=C2)NC3=NC=C(S3)C4=CN=CC(=C4)C=CCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC(=NC=C2)NC3=NC=C(S3)C4=CN=CC(=C4)/C=C/CN

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.15758052

> <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>
1

> <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  18  8
1  19  8
13  14  8
13  15  8
14  16  8
15  17  8
19  21  8
20  22  8
20  24  8
22  23  8
23  25  8
5  16  8
5  17  8
6  18  8
6  21  8
7  24  8
7  25  8

$$$$