6918182
  -OEChem-04252412302D

 31 29  0     0  0  0  0  0  0999 V2000
    3.6310   -3.5866    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
    6.0610    3.5866    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
    4.4935    0.5986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    3.2039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7545    2.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -2.8795    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6310   -3.5866    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2620   -3.2622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    3.2039    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3676    2.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -1.1724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4990   -1.3188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137   -0.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0610    0.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9805   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -1.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9849    1.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7545    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3381   -2.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7398   -0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3676    2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914   -0.5735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0941   -0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6481   -1.3426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    0.7415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5996    1.2753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 25  1  0  0  0  0
 11 25  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 24  3  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 20  1  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 25  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  6   1   2   2   2   4  -1   6  -1   7  -1  10  -1
M  END
> <PUBCHEM_COMPOUND_CID>
6918182

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzPABAAAAABAAAAAAAAAAAASAAAAAAAAAAAAAAAAABgAAAHgQAAAAADADB2AQAiYMAAAicBgDQSACjAIBlCBgAiBGITMgKpjLglLGEEQhkwAH4yQ6YNwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyano-thiophene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyano-2-thiophenecarboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyanothiophene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
distrontium;5-[bis(2-oxidanidyl-2-oxidanylidene-ethyl)amino]-4-cyano-3-(2-oxidanidyl-2-oxidanylidene-ethyl)thiophene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
distrontium;5-[bis(carboxylatomethyl)amino]-3-(carboxylatomethyl)-4-cyano-2-thenoate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H10N2O8S.2Sr/c13-2-6-5(1-7(15)16)10(12(21)22)23-11(6)14(3-8(17)18)4-9(19)20;;/h1,3-4H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22);;/q;2*+2/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
XXUZFRDUEGQHOV-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
513.7957108

> <PUBCHEM_MOLECULAR_FORMULA>
C12H6N2O8SSr2

> <PUBCHEM_MOLECULAR_WEIGHT>
513.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2]

> <PUBCHEM_CACTVS_TPSA>
216

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.7957108

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
14  16  8
15  16  8
15  17  8
3  14  8
3  17  8

$$$$