44754606
  -OEChem-05042421222D

 44 48  0     0  0  0  0  0  0999 V2000
    4.3907   -0.2205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -4.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.3617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.5590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.5184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7573   -3.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511   -4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7733   -2.8993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770   -3.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6700   -2.5940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2235   -4.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1264   -4.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -0.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.3670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.0606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 23  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 21 40  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44754606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
599

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADQzl3gax1ZPIFEisA61y9AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[1-(cyclopropanecarbonyl)indolin-5-yl]thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-[cyclopropyl(oxo)methyl]-2,3-dihydroindol-5-yl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(1-cyclopropylcarbonyl-2,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[1-(cyclopropanecarbonyl)indolin-5-yl]thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O3S/c24-18(17-2-1-9-26-17)22-20-21-15(11-27-20)13-5-6-16-14(10-13)7-8-23(16)19(25)12-3-4-12/h1-2,5-6,9-12H,3-4,7-8H2,(H,21,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QDJZDPZAGLRECH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
379.09906259

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
379.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)N2CCC3=C2C=CC(=C3)C4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)N2CCC3=C2C=CC(=C3)C4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.09906259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  21  8
1  22  8
13  15  8
13  16  8
15  17  8
16  19  8
17  18  8
18  19  8
20  21  8
24  25  8
25  26  8
26  27  8
3  24  8
3  27  8
6  20  8
6  22  8

$$$$