6431745
  -OEChem-05241308192D

 40 39  0     0  0  0  0  0  0999 V2000
    7.7201    4.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    6.1243    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.0260    5.9132    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7680    5.2671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    4.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502    8.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745    2.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695    3.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7197    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1001    1.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4222    2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    4.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6957    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    4.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    3.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7107    4.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4701    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9022    5.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    2.0811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.4686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    3.2104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    3.1857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3218    4.5747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1999    2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4970    1.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212    1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    0.3466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461    0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1492    1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9331    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3259    1.6463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    5.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371    5.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    5.4302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    8.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    8.4320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  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
M  CHG  2   2   1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6431745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
396

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOCBAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADBAAAAGAQACAAADQCAWAAyAcAAAAKAAiBCAHBCAEAgAAAIiBgAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAUAACgAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;5-isopropyl-3,8-dimethyl-azulene-1-sulfonate;hydrate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;3,8-dimethyl-5-propan-2-yl-1-azulenesulfonate;hydrate

> <PUBCHEM_IUPAC_NAME>
sodium;3,8-dimethyl-5-propan-2-ylazulene-1-sulfonate;hydrate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;3,8-dimethyl-5-propan-2-yl-azulene-1-sulfonate;hydrate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;5-isopropyl-3,8-dimethyl-azulene-1-sulfonate;hydrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18O3S.Na.H2O/c1-9(2)12-6-5-10(3)15-13(8-12)11(4)7-14(15)19(16,17)18;;/h5-9H,1-4H3,(H,16,17,18);;1H2/q;+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
MBPDRKMZHLMXCP-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
318.090174

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19NaO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.363729

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].O.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC(=C2C=C(C=C1)C(C)C)C)S(=O)(=O)[O-].O.[Na+]

> <PUBCHEM_CACTVS_TPSA>
66.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.090174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
12  15  8
14  17  8
16  17  8
7  11  8
7  13  8
8  12  8
8  14  8
9  13  8
9  16  8

$$$$