25232708
  -OEChem-09272320532D

 59 63  0     0  0  0  0  0  0999 V2000
    5.1127    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    8.6169    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    9.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9058   11.8631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0319    7.6707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7229    6.7196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.6318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7491   10.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4439   10.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2872    8.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553   11.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501   11.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3366    8.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    7.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3409    6.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    3.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1738   10.8052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214   10.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5312    9.6029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0635   10.1962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3745    8.3137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9068    8.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8679   12.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356   11.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2254   10.9640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9777   11.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0337   12.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    9.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9306    6.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    4.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    3.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    3.3218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    2.5118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.4418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.9772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.2864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 27  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 27  1  0  0  0  0
  8 51  1  0  0  0  0
  9 28  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  2  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
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 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 34  1  0  0  0  0
 32 55  1  0  0  0  0
 33 35  1  0  0  0  0
 33 56  1  0  0  0  0
 34 35  2  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25232708

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
707

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABEAAAAAAAAAAAAAAAAAWLAAAA8eIEAAAAWAACx/gAAHgQQAAAADAjF3gS90bfMGAisAzV3dACC8K13GrgJ2LW4dNiIaOrg2bGUIIholALIyOcQgIAOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[3-(1-piperazinylmethyl)-6-imidazo[2,1-b]thiazolyl]phenyl]-2-quinoxalinecarboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[3-(piperazinomethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23N7OS.ClH/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31;/h1-8,13,15-16,26H,9-12,14H2,(H,29,33);1H

> <PUBCHEM_IUPAC_INCHIKEY>
DTGRRMPPXCRRIM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
505.1451573

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24ClN7OS

> <PUBCHEM_MOLECULAR_WEIGHT>
506.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=NC6=CC=CC=C6N=C5.Cl

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.1451573

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  30  8
10  31  8
16  18  8
19  20  8
2  17  8
2  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
28  31  8
29  30  8
29  32  8
30  33  8
32  34  8
33  35  8
34  35  8
6  16  8
6  17  8
6  19  8
7  17  8
7  20  8
9  28  8
9  29  8

$$$$