53347960
  -OEChem-05102420562D

 41 44  0     0  0  0  0  0  0999 V2000
    4.3907   -0.0792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8068   -3.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -3.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.5789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    1.7004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -2.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -0.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1175   -4.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    2.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    4.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0550   -0.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666   -0.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5621   -1.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054    0.2044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.2256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282   -4.5202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101   -4.9169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7068   -4.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    3.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.9341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347960

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gaz3ZPIFEisA61y/AKC+KllKjkJiDX+bNiOJrLkvb+HOSjsxxPY6aeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 5-[2-(furan-2-carbonylamino)thiazol-4-yl]indoline-1-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-[[2-furanyl(oxo)methyl]amino]-4-thiazolyl]-2,3-dihydroindole-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 5-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 5-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 5-[2-(furan-2-ylcarbonylamino)-1,3-thiazol-4-yl]-2,3-dihydroindole-1-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(2-furoylamino)thiazol-4-yl]indoline-1-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15N3O4S/c1-24-18(23)21-7-6-12-9-11(4-5-14(12)21)13-10-26-17(19-13)20-16(22)15-3-2-8-25-15/h2-5,8-10H,6-7H2,1H3,(H,19,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
UWRWZDVPDRQAGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
369.07832714

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.07832714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  19  8
1  20  8
10  12  8
10  13  8
12  14  8
13  15  8
14  16  8
15  16  8
18  19  8
23  24  8
24  25  8
25  26  8
4  23  8
4  26  8
7  18  8
7  20  8

$$$$