35715281
  -OEChem-04192422502D

 60 63  0     1  0  0  0  0  0999 V2000
    5.6783   -1.1812    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8369    1.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   -2.5117    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.3764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3667   -0.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7931   -1.6556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0106    0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6444   -1.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163   -2.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9403   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2195   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2574   -1.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8385   -0.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1886   -3.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9816   -3.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570    0.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8011   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8080   -2.3531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5842   -2.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239   -3.0736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795   -2.5658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4482   -0.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2959    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4324    0.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7117   -2.1192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8639   -2.9827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274   -2.8304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.8514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.6796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2211    2.8810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244    3.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0424    3.2662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 29  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  6  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
35715281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsWJAAAAAWAEgBgAAAHgQQAAAADkTh2AYDiYPABAiMAoDQWACDAIBlCBkAiJEITMiIJjrg9JmGEYhuxgPo6WeYfB5PgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[[(1<I>R</I>,5<I>S</I>)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxidanylidene-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl]carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(1R,5S)-9-keto-1,5-dimethyl-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O5S/c1-19(2)6-12-13(7-29-19)30-15(14(12)16(25)28-5)23-18(27)24-10-20(3)8-22-9-21(4,11-24)17(20)26/h22H,6-11H2,1-5H3,(H,23,27)/p+1/t20-,21+

> <PUBCHEM_IUPAC_INCHIKEY>
SOZGAQLJUBLSKI-OYRHEFFESA-O

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
436.19061724

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N3O5S+

> <PUBCHEM_MOLECULAR_WEIGHT>
436.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CC4(C[NH2+]CC(C3)(C4=O)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12C[NH2+]C[C@](C1=O)(CN(C2)C(=O)NC3=C(C4=C(S3)COC(C4)(C)C)C(=O)OC)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
436.19061724

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  20  8
1  25  8
10  17  5
11  18  6
20  24  8
22  24  8
22  25  8

$$$$