18730
  -OEChem-06302402102D

 39 43  0     0  0  0  0  0  0999 V2000
    9.9630   -3.3276    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592    0.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    2.6835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9805   -1.6644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381    2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5984    2.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836   -3.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682    0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    0.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2022    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    2.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5682   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7691   -1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2419   -1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    1.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6125   -2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4022    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7343    2.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9733   -3.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3063    0.2323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3139   -2.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3154    3.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8210    3.3381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523   -1.4304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2700    0.8506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5960    3.3276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  2  0  0  0  0
  5 26  1  0  0  0  0
  5 38  1  0  0  0  0
  6 27  1  0  0  0  0
  6 39  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  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
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  2  0  0  0  0
 16 29  1  0  0  0  0
 17 23  2  0  0  0  0
 17 30  1  0  0  0  0
 18 24  2  0  0  0  0
 18 31  1  0  0  0  0
 19 25  2  0  0  0  0
 19 32  1  0  0  0  0
 20 26  2  0  0  0  0
 20 33  1  0  0  0  0
 21 27  2  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 26  1  0  0  0  0
 23 36  1  0  0  0  0
 24 27  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18730

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
668

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAASAAAAA0YMEAAAAAAEiRUAAAHgQACAAADEyBmAAwzoIABgCsAiTSTACCCAAkIgAIiAEGbMgMJzKGtZuCeSDlwBUI+Ye++P2OqAAASAAYAABQAACQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3',6'-dihydroxy-6-isothiocyanato-spiro[isobenzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3',6'-dihydroxy-6-isothiocyanato-1-spiro[isobenzofuran-3,9'-xanthene]one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3&apos;,6&apos;-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9&apos;-xanthene]-1-one

> <PUBCHEM_IUPAC_NAME>
3',6'-dihydroxy-6-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-isothiocyanato-3',6'-bis(oxidanyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3',6'-dihydroxy-6-isothiocyanato-spiro[phthalan-3,9'-xanthene]-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H11NO5S/c23-12-2-5-16-18(8-12)26-19-9-13(24)3-6-17(19)21(16)15-4-1-11(22-10-28)7-14(15)20(25)27-21/h1-9,23-24H

> <PUBCHEM_IUPAC_INCHIKEY>
MHMNJMPURVTYEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
389.03579362

> <PUBCHEM_MOLECULAR_FORMULA>
C21H11NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1N=C=S)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.03579362

> <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>
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>
10  13  8
10  17  8
11  14  8
11  18  8
12  19  8
13  20  8
14  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  26  8
21  27  8
22  25  8
23  26  8
24  27  8
9  12  8
9  16  8

$$$$
