24180126
  -OEChem-05072408292D

 58 63  0     1  0  0  0  0  0999 V2000
    6.3148    0.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -4.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    2.0475    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0100   -0.1879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3191   -1.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -2.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420    3.4501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6357    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7205    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100   -0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3761   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6440   -4.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -4.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1081   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7062   -2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7062   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742   -1.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -1.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001   -3.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001   -1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5062   -2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5062   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    3.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4431    1.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7212    3.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    3.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5299    4.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351    1.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674    0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300    4.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100    1.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1114   -1.3306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130   -4.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2421   -2.1068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071   -4.5368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -5.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -3.8468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4372   -1.4168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8402   -0.6068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930   -3.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930   -0.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419   -3.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419   -1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  8  2  1  6  0  0  0
  2 44  1  0  0  0  0
  3 24  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 14  2  0  0  0  0
 14 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 31  2  0  0  0  0
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 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24180126

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLFgAAwYMAAAAAWAADB9AAAHgQQCAAADBzl3ga90dfMGgisAzV3dACC8K11GrgJ2DU4dNiKePLg3ZGUYQhqlALYyacYiMCOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b]thiazol-6-yl]phenyl]naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[3-[[(3R)-3-hydroxy-1-pyrrolidinyl]methyl]-6-imidazo[2,1-b]thiazolyl]phenyl]-2-naphthalenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[3-[[(3<I>R</I>)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[3-[[(3R)-3-oxidanylpyrrolidin-1-yl]methyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]naphthalene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[3-[[(3R)-3-hydroxypyrrolidino]methyl]imidazo[2,1-b]thiazol-6-yl]phenyl]-2-naphthamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H24N4O2S/c32-22-11-12-30(15-22)14-21-17-34-27-29-25(16-31(21)27)23-7-3-4-8-24(23)28-26(33)20-10-9-18-5-1-2-6-19(18)13-20/h1-10,13,16-17,22,32H,11-12,14-15H2,(H,28,33)/t22-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MUFSINOSQBMSLE-JOCHJYFZSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
468.16199719

> <PUBCHEM_MOLECULAR_FORMULA>
C27H24N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
468.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC1O)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=C6C=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C[C@@H]1O)CC2=CSC3=NC(=CN23)C4=CC=CC=C4NC(=O)C5=CC6=CC=CC=C6C=C5

> <PUBCHEM_CACTVS_TPSA>
98.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.16199719

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  15  8
13  14  8
16  17  8
18  19  8
18  20  8
19  21  8
8  2  6
20  22  8
21  23  8
22  23  8
25  28  8
25  29  8
26  27  8
26  28  8
26  31  8
27  30  8
27  32  8
29  30  8
31  33  8
32  34  8
33  34  8
5  13  8
5  15  8
5  16  8
6  15  8
6  17  8

$$$$