104838
  -OEChem-08171606292D

 37 38  0     1  0  0  0  0  0999 V2000
    7.2192   -0.2887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.8894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9186   -2.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2713   -2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804   -0.7887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192    1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7192    2.3094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6804    0.2113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6721    0.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6314    0.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.9240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6314   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2192   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7192    0.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2192    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5491    1.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.1090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1684    0.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    1.0867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290    1.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    1.2664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1592    0.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    2.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8269    1.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1366    0.7894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1102   -2.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6116   -0.0332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018    0.3653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5292    0.9064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3392    2.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4092    2.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
 13  2  1  1  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  1  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
491

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAABYAQAAAAAAAAAABAAAAAAAAAAAHgQQCAAADTzlwAaDCANAAgioAAXRfAAAAAEgABAACIGIAEgCFB4ggCAEUAAGpgC4EQOYAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R,6S)-3-[2-(aminomethyleneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(5R,6S)-3-[2-(aminomethylideneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(5R,6S)-3-[2-(aminomethylideneamino)ethylsulfanyl]-6-[(1R)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R,6S)-3-[2-(azanylmethylideneamino)ethylsulfanyl]-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R,6S)-3-[2-(aminomethyleneamino)ethylthio]-6-[(1R)-1-hydroxyethyl]-7-keto-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3O4S/c1-6(16)9-7-4-8(20-3-2-14-5-13)10(12(18)19)15(7)11(9)17/h5-7,9,16H,2-4H2,1H3,(H2,13,14)(H,18,19)/t6-,7-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZSKVGTPCRGIANV-ZXFLCMHBSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
299.093977

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
299.34608

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.093977

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  22  5
13  2  5
9  21  6

$$$$
114811
  -OEChem-08171606122D

 35 35  0     1  0  0  0  0  0999 V2000
    5.5981    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3335    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  1  0  0  0  0
 11  5  1  1  0  0  0
  5 31  1  0  0  0  0
  8 19  2  0  0  0  0
 10  9  1  6  0  0  0
  9 19  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
447

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOQBGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHwYQCAAADD/h2MayAYLAAgqIAiFSEHBCAAAgCBAIiJgICIhKNiKgkRHEcAAk1gGYmAeQwKAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2,2-dichloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(chloranyl)-N-[(1R,2S)-3-fluoranyl-1-(4-methylsulfonylphenyl)-1-oxidanyl-propan-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dichloro-N-[(1S,2R)-1-(fluoromethyl)-2-hydroxy-2-(4-mesylphenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)/t9-,10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AYIRNRDRBQJXIF-NXEZZACHSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
357.000463

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14Cl2FNO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.213263

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
91.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.000463

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
16  17  8
16  18  8
11  5  5
10  9  6

$$$$
12560
  -OEChem-08171606112D

118120  0     1  0  0  0  0  0999 V2000
    5.7320   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4909   -2.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    2.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1980    1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9661    1.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321   -2.0005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -2.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -1.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2320   -0.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2320   -2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7320    0.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2320    1.4636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7320   -1.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2320   -2.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2320    1.4636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320    2.3296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2320   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -2.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5249   -2.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2321   -0.2685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2321    1.4636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2320   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.1956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7320    0.5976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7320   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -3.7326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7320    2.3296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2320    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0512    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2321    3.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -4.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5420   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244   -2.6111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8147   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220   -1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9220    0.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8520   -0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    1.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    0.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.3296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -2.2692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9634   -3.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6120    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5421   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494   -3.9446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397   -4.3431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2571    0.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0897   -3.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690    2.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1951    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1120   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320   -1.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    2.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8521   -0.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2321    0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6956    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5591    0.5344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4068    1.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    2.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070    3.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690    3.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420    4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951    4.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -4.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -5.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -4.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    2.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645    1.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1951    3.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 22  1  1  6  0  0  0
 18  2  1  6  0  0  0
 23  2  1  1  0  0  0
 17  3  1  1  0  0  0
  3 79  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 23  1  0  0  0  0
  5 34  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 24  7  1  1  0  0  0
  7 51  1  0  0  0  0
 26  8  1  1  0  0  0
  8103  1  0  0  0  0
 30  9  1  1  0  0  0
  9104  1  0  0  0  0
 32 10  1  1  0  0  0
 10105  1  0  0  0  0
 35 11  1  1  0  0  0
 11106  1  0  0  0  0
 12 36  2  0  0  0  0
 13 39  2  0  0  0  0
 28 14  1  6  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 52  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  6  0  0  0
 16 53  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
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 20 39  1  0  0  0  0
 20 40  1  1  0  0  0
 20 57  1  0  0  0  0
 21 36  1  0  0  0  0
 21 41  1  1  0  0  0
 21 58  1  0  0  0  0
 22 26  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 23 60  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 24 42  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 26 28  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 33  1  0  0  0  0
 28 67  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 43  1  1  0  0  0
 31 72  1  0  0  0  0
 32 35  1  0  0  0  0
 32 38  1  0  0  0  0
 32 44  1  0  0  0  0
 33 37  1  0  0  0  0
 33 73  1  0  0  0  0
 33 74  1  0  0  0  0
 34 46  1  6  0  0  0
 34 75  1  0  0  0  0
 35 76  1  0  0  0  0
 37 47  1  6  0  0  0
 37 77  1  0  0  0  0
 38 45  1  6  0  0  0
 38 78  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 45 50  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 48110  1  0  0  0  0
 48111  1  0  0  0  0
 48112  1  0  0  0  0
 49107  1  0  0  0  0
 49108  1  0  0  0  0
 49109  1  0  0  0  0
 50113  1  0  0  0  0
 50114  1  0  0  0  0
 50115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12560

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1180

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAIAICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7,12,13-trihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-7,12,13-tris(oxidanyl)-1-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULGZDMOVFRHVEP-RWJQBGPGSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
733.461241

> <PUBCHEM_MOLECULAR_FORMULA>
C37H67NO13

> <PUBCHEM_MOLECULAR_WEIGHT>
733.92678

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

> <PUBCHEM_CACTVS_TPSA>
194

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
733.461241

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
51

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
22  1  6
32  10  5
35  11  5
28  14  6
16  25  6
18  2  6
23  2  5
20  40  5
21  41  5
17  3  5
31  43  5
34  46  6
37  47  6
38  45  6
24  7  5
26  8  5
30  9  5

$$$$
12873459
  -OEChem-08171607242D

141144  0     1  0  0  0  0  0999 V2000
    9.7942    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1244    4.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    6.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
12873459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
18

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgCIAqjSiAAAAAAgAAAICAEIAEgbEBYAgQAnQAAH4AAfgYPK7OzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[[(2R,3R,4R,5S,6R)-5-[[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-2-oxanyl]oxy]-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-2-oxanyl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <PUBCHEM_IUPAC_NAME>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-15-[[(3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxymethyl]-6-[(2R,3R,4R,5S,6R)-4-(dimethylamino)-5-[(2S,4R,5S,6S)-4,6-dimethyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-6-methyl-3-oxidanyl-oxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-4-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclohexadeca-11,13-dien-7-yl]ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-2,10-diketo-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45?,46-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WBPYTXDJUQJLPQ-YXZMLJPHSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
915.51915

> <PUBCHEM_MOLECULAR_FORMULA>
C46H77NO17

> <PUBCHEM_MOLECULAR_WEIGHT>
916.10008

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)O)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)COC4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC

> <PUBCHEM_CACTVS_TPSA>
239

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
915.51915

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
28

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
51  11  3
49  15  5
50  16  5
53  17  5
19  18  5
22  2  5
24  2  5
23  34  5
25  35  5
26  36  5
20  3  6
27  3  5
32  42  6
37  43  5
47  56  5
48  55  6
21  5  6
54  60  6
28  6  5
30  7  5
33  8  5

$$$$
150610
  -OEChem-08171606102D

 58 61  0     1  0  0  0  0  0999 V2000
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    3.4040   -4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.0426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -4.9664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -5.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    0.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5021    5.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    3.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -3.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592   -1.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976    1.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -2.4985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096   -2.4943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0690   -2.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096   -3.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -2.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.7858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3780   -1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -2.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6648   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -4.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931   -0.5498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3886    0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    2.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9021    2.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1796    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8840    4.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6066    4.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -1.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -2.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -1.3465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696   -0.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883   -1.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633   -0.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265   -0.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662   -0.6587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856   -0.7173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131   -1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -2.6479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679   -2.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131   -0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256   -0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -5.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7640    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4685    2.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    2.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    3.6805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8192    4.6327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037    5.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 20  1  1  1  0  0  0
  2 15  2  0  0  0  0
 18  3  1  6  0  0  0
  3 51  1  0  0  0  0
  4 24  1  0  0  0  0
  4 52  1  0  0  0  0
  5 24  2  0  0  0  0
  6 26  2  0  0  0  0
  7 33  1  0  0  0  0
  7 58  1  0  0  0  0
  8 33  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 50  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  6  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  1  0  0  0
 14 16  1  0  0  0  0
 14 19  1  1  0  0  0
 14 36  1  0  0  0  0
 16 17  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  1  0  0  0
 25 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150610

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
893

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWIAAAAwAAAABAAAAAABAAAAHgQQCAAADTzl2AayyIPAAgiIAiXSWACCAAAlAhAIiIGIbMgKdj7glbGUcQhm9gH42Ye8ySCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,5S,6S)-3-[[(3S,5S)-5-[(3-carboxyanilino)-oxomethyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,5S,6S)-3-[[(3S,5S)-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O7S/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32)/t9-,10-,13+,14+,15-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUZNIMUFDBIJCM-ANEDZVCMSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
475.141321

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.5148

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)C(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.141321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
114

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
12  34  6
13  35  5
14  19  5
25  26  5
27  28  8
27  29  8
28  30  8
29  31  8
18  3  6
30  32  8
31  32  8

$$$$
171758
  -OEChem-08171607202D

 45 47  0     1  0  0  0  0  0999 V2000
    8.2704    0.4426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1144    2.9611    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054   -1.5791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9103   -2.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   -2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.8718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8093   -0.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -0.8664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3111    0.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    0.1336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3111    0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2704   -1.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8582   -0.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3111   -0.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672   -0.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794   -2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129    1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    1.0089    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3147    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    2.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3204    1.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    3.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1881    0.9734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8320   -1.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -0.2802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688    0.5858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028    0.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3028   -1.4558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1688   -1.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0317   -0.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891    1.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7178    1.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713    2.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019   -3.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3300    2.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    4.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
 13  3  1  6  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 24  1  0  0  0  0
  8 45  1  0  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  6  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAABYAWJAAAAAAAAABYAAAAABgAAAHgQQCAAADSzF2AayCYPABgiMAiHSGAIDAIBgCBBIiBnIAIkKYB4olSWVQAAm9gG4CAKYAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6S)-6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6S)-6-[[2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6S)-6-[(2-carboxy-2-thiophen-3-ylacetyl)amino]-6-methoxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6S)-6-methoxy-3,3-dimethyl-7-oxidanylidene-6-[(3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6S)-6-[[2-carboxy-2-(3-thienyl)acetyl]amino]-7-keto-6-methoxy-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BVCKFLJARNKCSS-DWPRYXJFSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
414.055543

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
414.45332

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@](C2=O)(NC(=O)C(C3=CSC=C3)C(=O)O)OC)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
187

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.055543

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  28  6
14  19  6
2  26  8
2  27  8
22  40  3
23  25  8
23  26  8
25  27  8
13  3  6

$$$$
19649
  -OEChem-08171607152D

 79 81  0     1  0  0  0  0  0999 V2000
    5.8520    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6316    0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0794    2.1642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2384    3.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5928    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -0.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   -2.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090    5.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9111    6.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    3.2030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1405    4.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -3.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932    3.5025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -1.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -5.7315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520   -4.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   -0.9994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8226    1.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8008    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7181    0.5006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9860   -1.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7181   -1.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9860   -2.4994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7181   -2.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3008    0.8370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8520   -2.9994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2874    3.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5442    3.8115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7521    4.7896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7032    5.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4463    4.4295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2953    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    2.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    4.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   -0.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520   -4.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -0.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    2.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7505   -0.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -0.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -0.8794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   -3.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   -3.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5229    0.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890   -3.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6977    2.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153    3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625    4.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    5.2903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9071    4.0147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2305    0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9119    0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3601    1.3491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2037    1.8930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0032    2.8728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -1.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643    2.8960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -3.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210   -2.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8860    5.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1063    5.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1379    6.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5008    6.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    4.6324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3893    4.5865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    3.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    4.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    0.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300   -2.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320   -5.7315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1620   -6.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -5.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -4.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  1  0  0  0
 23  1  1  1  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
 21  3  1  6  0  0  0
 30  3  1  1  0  0  0
  4 30  1  0  0  0  0
  4 34  1  0  0  0  0
 22  5  1  6  0  0  0
  5 59  1  0  0  0  0
 25  6  1  6  0  0  0
  6 60  1  0  0  0  0
 26  7  1  1  0  0  0
  7 62  1  0  0  0  0
 27  8  1  1  0  0  0
  8 63  1  0  0  0  0
 32  9  1  6  0  0  0
  9 66  1  0  0  0  0
 33 10  1  1  0  0  0
 10 67  1  0  0  0  0
 11 36  2  0  0  0  0
 12 37  1  0  0  0  0
 12 71  1  0  0  0  0
 24 13  1  6  0  0  0
 13 38  2  0  0  0  0
 29 14  1  6  0  0  0
 14 40  2  0  0  0  0
 31 15  1  1  0  0  0
 15 39  1  0  0  0  0
 15 61  1  0  0  0  0
 16 38  1  0  0  0  0
 16 72  1  0  0  0  0
 16 73  1  0  0  0  0
 17 38  1  0  0  0  0
 17 74  1  0  0  0  0
 17 75  1  0  0  0  0
 18 40  1  0  0  0  0
 18 76  1  0  0  0  0
 18 77  1  0  0  0  0
 19 40  1  0  0  0  0
 19 78  1  0  0  0  0
 19 79  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 36  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  1  0  0  0  0
 27 47  1  0  0  0  0
 28 35  1  6  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  1  0  0  0  0
 33 53  1  0  0  0  0
 34 37  1  6  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 58  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 39 68  1  0  0  0  0
 39 69  1  0  0  0  0
 39 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
940

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
12

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAASAAAAA0QAAAAAAAAAAAAAAAHgAQCAAADHzxgAcDCALABgAoAAgQpAIAAAEAAAAAAIFIAAATEBYAwAAnQAAHMAAXAAHycA8KAAAAAAAAAAACgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[[(2R,3R,4R,5S)-3-[[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)-2-oxanyl]oxy]-4-formyl-4-hydroxy-5-methyl-2-oxolanyl]oxy]-2,5,6-trihydroxycyclohexyl]guanidine

> <PUBCHEM_IUPAC_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1R,2R,3S,4R,5R,6S)-3-[bis(azanyl)methylideneamino]-4-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-methanoyl-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S,2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5S)-3-[(2S,3S,4S,5R,6S)-4,5-dihydroxy-3-(methylamino)-6-methylol-tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H39N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h4-18,26,29,31-36H,3H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UCSJYZPVAKXKNQ-HZYVHMACSA-N

> <PUBCHEM_XLOGP3_AA>
-8

> <PUBCHEM_EXACT_MASS>
581.26567

> <PUBCHEM_MOLECULAR_FORMULA>
C21H39N7O12

> <PUBCHEM_MOLECULAR_WEIGHT>
581.57406

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(C(O1)OC2C(C(C(C(C2O)O)N=C(N)N)O)N=C(N)N)OC3C(C(C(C(O3)CO)O)O)NC)(C=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O

> <PUBCHEM_CACTVS_TPSA>
336

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
581.26567

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
20  1  5
23  1  5
33  10  5
24  13  6
29  14  6
31  15  5
28  35  6
21  3  6
30  3  5
34  37  6
22  5  6
25  6  6
26  7  5
27  8  5
32  9  6

$$$$
2764
  -OEChem-08171606032D

 42 45  0     0  0  0  0  0  0999 V2000
    4.2639    1.4572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3921    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2639   -0.5911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2940   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9280    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6601    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5319   -0.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -2.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341    1.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1280    0.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5261    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -1.4065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7114   -2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1864   -3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -3.0436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8767   -2.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1970   -0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412   -1.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4821   -2.1729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8779   -1.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956    0.3789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -0.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -2.5709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -2.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217   -0.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412    2.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 19  2  0  0  0  0
  3 24  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 18  2  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 23  2  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 36  1  0  0  0  0
 20 39  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
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2764

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_MOLECULAR_WEIGHT>
331.341523

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.13322

> <PUBCHEM_EXACT_MASS>
331.13322

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18FN3O3

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
MYSWGUAQZAJSOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O

> <PUBCHEM_IUPAC_NAME>
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-cyclopropyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-cyclopropyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-cyclopropyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_COMPLEXITY>
571

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAGAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADCzBmAwwyIPAAgCIAqTWSACCAAAlAgAAiIEIZMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  13  8
11  14  8
12  18  8
13  19  8
13  22  8
14  15  8
15  23  8
18  19  8
22  23  8
5  11  8
5  12  8

$$$$
30323
  -OEChem-08171606092D

 67 71  0     1  0  0  0  0  0999 V2000
    5.9812    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -2.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405    2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296    0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296   -3.5303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   -1.1909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    0.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780   -3.5649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3153    0.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840    3.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -0.4956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0636   -2.0511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0636   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9697   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1210    1.0143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1326    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2724    2.5242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4007    2.0342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3891    1.0343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7296   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7296   -2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -1.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -2.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4896   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957   -2.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3268   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706   -0.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2706   -2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1754    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4357   -0.1805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   -0.4258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527   -1.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5760   -3.0440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3743   -3.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6615    1.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419    1.8995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514    2.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    2.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.4143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8790   -3.4548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769    0.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    0.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    3.8279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288   -2.6150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -3.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1051   -3.2309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2666    0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1927   -3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3197   -3.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063   -0.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8063   -2.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4916    0.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7088    1.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8593    1.5907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 18  1  1  6  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
 13  3  1  6  0  0  0
  3 50  1  0  0  0  0
 21  4  1  1  0  0  0
  4 59  1  0  0  0  0
  5 23  1  0  0  0  0
  5 60  1  0  0  0  0
  6 25  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  1  0  0  0  0
 10 38  1  0  0  0  0
 20 11  1  1  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  1  0  0  0
 22 49  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_MOLECULAR_WEIGHT>
527.51986

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
527.179146

> <PUBCHEM_EXACT_MASS>
527.179146

> <PUBCHEM_MOLECULAR_FORMULA>
C27H29NO10

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H29NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3/t10-,14-,16-,17-,22+,27-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
STQGQHZAVUOBTE-VGBVRHCVSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O

> <PUBCHEM_IUPAC_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-4-methoxy-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_COMPLEXITY>
960

> <PUBCHEM_CACTVS_TPSA>
186

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADBQAAAHgAQCAAADHzxmAcyDoBABgCIAqBSAAICCAAkIAAIiIFGCMgfNzaGtRqicWAn8BEPuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
54

> <PUBCHEM_COORDINATE_TYPE>
1
3

> <PUBCHEM_BONDANNOTATIONS>
12  1  6
18  1  6
20  11  5
16  17  8
16  23  8
17  25  8
22  28  5
23  26  8
25  27  8
26  27  8
13  3  6
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
21  4  5

$$$$
3081545
  -OEChem-08171604472D

 78 81  0     1  0  0  0  0  0999 V2000
    7.7610   -1.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -1.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.9869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -2.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7876   -4.0044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312    1.0372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2593   -2.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5158   -5.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.9869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7610    1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6671    0.5339    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6671   -0.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350    0.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5273   -2.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3914   -2.5144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6594   -2.5077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6555   -3.5077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3875   -3.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5196   -4.0110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    3.5131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    4.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    3.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.9869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605   -1.3369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8605    1.3631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -1.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    1.5268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564    1.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635    1.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6635   -1.1277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916   -1.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3938   -1.8944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1212   -2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1198   -3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5974   -4.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9985   -3.4091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553   -4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5288    1.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0693    0.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.8931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    4.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7951   -2.3298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2617   -1.3977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0515   -5.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9776   -5.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571   -2.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -1.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852   -4.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    4.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    4.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    5.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    3.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
 23  3  1  1  0  0  0
 25  3  1  6  0  0  0
 24  4  1  1  0  0  0
 31  4  1  6  0  0  0
 19  5  1  6  0  0  0
  5 59  1  0  0  0  0
  6 31  1  0  0  0  0
  6 35  1  0  0  0  0
 27  7  1  1  0  0  0
  7 67  1  0  0  0  0
 28  8  1  6  0  0  0
  8 71  1  0  0  0  0
 32  9  1  6  0  0  0
  9 76  1  0  0  0  0
 33 10  1  1  0  0  0
 10 77  1  0  0  0  0
 11 37  1  0  0  0  0
 11 78  1  0  0  0  0
 21 12  1  6  0  0  0
 12 36  1  0  0  0  0
 12 54  1  0  0  0  0
 22 13  1  1  0  0  0
 13 56  1  0  0  0  0
 13 57  1  0  0  0  0
 26 14  1  1  0  0  0
 14 63  1  0  0  0  0
 14 64  1  0  0  0  0
 30 15  1  1  0  0  0
 15 65  1  0  0  0  0
 15 66  1  0  0  0  0
 34 16  1  6  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  1  0  0  0
 18 20  1  0  0  0  0
 18 39  1  6  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  1  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 35 37  1  1  0  0  0
 35 62  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3081545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
760

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
16

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAA0SJEAAAAAAACQAAAAHgAQCAAACDzxgAcCCALABgAAAAAAAAAAAAAAAAAAAIAIAAATEAIAwAAnQAAHEAAXAAHw8K0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-azanyl-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-2,3-bis(oxidanyl)cyclohexyl]oxy-3-(methylamino)-4-oxidanyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-azanyl-6-(hydroxymethyl)oxane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexoxy]-4-hydroxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]oxy]-5-amino-6-methylol-tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZNUGFQTQHRASN-XQENGBIVSA-N

> <PUBCHEM_XLOGP3_AA>
-7

> <PUBCHEM_EXACT_MASS>
539.280257

> <PUBCHEM_MOLECULAR_FORMULA>
C21H41N5O11

> <PUBCHEM_MOLECULAR_WEIGHT>
539.57714

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O

> <PUBCHEM_CACTVS_TPSA>
284

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.280257

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
17

> <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>
33  10  5
21  12  6
22  13  5
26  14  5
30  15  5
34  16  6
17  38  5
18  39  6
23  3  5
25  3  6
35  37  5
24  4  5
31  4  6
19  5  6
27  7  5
28  8  6
32  9  6

$$$$
33613
  -OEChem-08171604452D

 44 46  0     1  0  0  0  0  0999 V2000
   10.6404    0.8209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754   -1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2803   -2.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -1.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7482    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9754    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5641    2.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    0.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2282    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6404   -0.7971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6811    0.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6811   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0372   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9494   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3033    1.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3369    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0761    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    1.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1080    0.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6728   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388   -0.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017   -0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4017    0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5388    0.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6728    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1371    1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8658    2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4719   -3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1633    2.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    2.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5136    0.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9479   -0.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  2  0  0  0  0
  5 18  2  0  0  0  0
  6 25  1  0  0  0  0
  6 44  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
 13  8  1  1  0  0  0
  8 18  1  0  0  0  0
  8 35  1  0  0  0  0
 19  9  1  1  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  6  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCzF2ASyDoPAAgiIAiHSGACCAABgIBAIiIGODIgKZjqilTOUcABk1hG4mAeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LSQZJLSUYDQPKJ-NJBDSQKTSA-N

> <PUBCHEM_XLOGP3>
-2

> <PUBCHEM_EXACT_MASS>
365.104542

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.40416

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
158

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.104542

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  26  6
12  17  6
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
13  8  5
19  9  5

$$$$
3467
  -OEChem-08171606282D

 76 78  0     1  0  0  0  0  0999 V2000
    6.0010   -2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    1.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -0.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991   -0.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7331    2.3195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    3.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671   -0.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -2.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -0.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991   -1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -1.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2690   -2.4125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2331    1.4535    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030   -0.9125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    2.3195    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4030   -0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    1.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    3.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596   -0.3136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112   -2.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097   -1.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6131    1.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4231    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0431    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3408    3.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505    3.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8157    3.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1254    3.7962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -1.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091   -0.3756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3531    2.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -0.2925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830   -0.9125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030   -1.5325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    2.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6962    1.1435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5431    0.9166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700    1.7635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.7225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -3.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    2.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8531    3.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2331    3.8056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 57  1  0  0  0  0
  4 19  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 25  1  0  0  0  0
  6 21  1  0  0  0  0
  6 65  1  0  0  0  0
  7 23  1  0  0  0  0
  7 66  1  0  0  0  0
  8 16  1  0  0  0  0
  8 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 17  1  0  0  0  0
  9 55  1  0  0  0  0
  9 56  1  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 62  1  0  0  0  0
 11 24  1  0  0  0  0
 11 63  1  0  0  0  0
 11 64  1  0  0  0  0
 12 29  1  0  0  0  0
 12 33  1  0  0  0  0
 12 70  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 31 69  1  0  0  0  0
 32 71  1  0  0  0  0
 32 72  1  0  0  0  0
 32 73  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 33 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3467

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAADHzxgAcCCALABgAAAAAAAAAAAAAAAAAAAIAIAAATEAIAwAAnQAAHEAAXAAHw8C0MAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4,6-diamino-3-[[3-amino-6-[1-(methylamino)ethyl]-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4,6-bis(azanyl)-3-[3-azanyl-6-[1-(methylamino)ethyl]oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-5-methyl-4-(methylamino)oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4,6-diamino-3-[3-amino-6-[1-(methylamino)ethyl]tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-5-methyl-4-(methylamino)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H43N5O7/c1-9(25-3)13-6-5-10(22)19(31-13)32-16-11(23)7-12(24)17(14(16)27)33-20-15(28)18(26-4)21(2,29)8-30-20/h9-20,25-29H,5-8,22-24H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CEAZRRDELHUEMR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-4.1

> <PUBCHEM_EXACT_MASS>
477.316249

> <PUBCHEM_MOLECULAR_FORMULA>
C21H43N5O7

> <PUBCHEM_MOLECULAR_WEIGHT>
477.59542

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)NC)O)N)N)N)NC

> <PUBCHEM_CACTVS_TPSA>
200

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.316249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
13

> <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>
13  1  3
19  1  3
20  10  3
24  11  3
14  2  3
22  2  3
25  28  3
29  31  3
15  3  3
21  6  3
23  7  3
16  8  3
17  9  3

$$$$
358641
  -OEChem-08171606072D

 67 69  0     0  0  0  0  0  0999 V2000
    2.2396    4.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   14.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331   14.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   15.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2396    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396    4.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1883    7.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    5.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    9.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   11.1324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    6.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.6324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   12.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   11.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   13.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   13.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   14.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   14.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010   14.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   11.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2396    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0192    5.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   14.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991   14.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6883    6.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   16.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828    6.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2131   11.0498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6116   11.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   12.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981   12.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   12.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    9.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481    4.7968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   14.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   13.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   13.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   13.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360   13.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9091   14.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   15.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   16.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571   16.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6180    5.4253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    5.9771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476    6.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.9424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    9.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 21  1  0  0  0  0
  3 35  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  7 12  1  0  0  0  0
  7 36  1  0  0  0  0
  8 28  1  0  0  0  0
  8 44  1  0  0  0  0
  9 23  2  0  0  0  0
  9 32  1  0  0  0  0
 10 25  1  0  0  0  0
 10 32  2  0  0  0  0
 11 23  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 28  2  0  0  0  0
 13 29  1  0  0  0  0
 13 61  1  0  0  0  0
 13 62  1  0  0  0  0
 14 32  1  0  0  0  0
 14 66  1  0  0  0  0
 14 67  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 33 36  2  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
 35 55  1  0  0  0  0
 35 56  1  0  0  0  0
 35 57  1  0  0  0  0
 36 38  1  0  0  0  0
 37 58  1  0  0  0  0
 37 59  1  0  0  0  0
 37 60  1  0  0  0  0
 38 63  1  0  0  0  0
 38 64  1  0  0  0  0
 38 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
358641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB9AAAHgQUQAAADAzB2gY/95ZYFAKpArZ3ZnDCiDk1IqAp2Dk+7NqNL6rE+duENKpv0B9K6GeQ4PwOIAQBCAAAQABACAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide;[2-amino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O3.C10H11N3O3S/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15;1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h5-7H,4H2,1-3H3,(H4,15,16,17,18);2-6H,11H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
WZRJTRPJURQBRM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
543.190003

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N7O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
543.59536

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N.COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

> <PUBCHEM_CACTVS_TPSA>
212

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
543.190003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  25  8
10  32  8
12  28  8
16  18  8
16  19  8
17  23  8
17  25  8
18  21  8
19  20  8
20  22  8
21  22  8
24  26  8
24  27  8
26  30  8
27  31  8
28  33  8
29  30  8
29  31  8
33  36  8
7  12  8
7  36  8
9  23  8
9  32  8

$$$$
36294
  -OEChem-08171607222D

 69 71  0     1  0  0  0  0  0999 V2000
    6.8671    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1351   -4.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3672   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350   -0.7214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    5.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -5.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0010   -0.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331    0.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8671   -0.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6351   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6350   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1350    4.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2690    3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690    2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1350   -2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -3.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6350   -3.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.0885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3251   -1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -2.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601   -2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9871   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451   -3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   -3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6100   -3.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.1845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5151   -4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150   -5.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  1  0  0  0
 21  1  1  1  0  0  0
 16  2  1  1  0  0  0
 22  2  1  1  0  0  0
 17  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5 22  1  0  0  0  0
  5 30  1  0  0  0  0
 23  6  1  1  0  0  0
  6 64  1  0  0  0  0
 26  7  1  1  0  0  0
  7 65  1  0  0  0  0
 29  8  1  1  0  0  0
  8 66  1  0  0  0  0
  9 31  1  0  0  0  0
  9 69  1  0  0  0  0
 18 10  1  6  0  0  0
 10 49  1  0  0  0  0
 10 50  1  0  0  0  0
 19 11  1  6  0  0  0
 11 51  1  0  0  0  0
 11 52  1  0  0  0  0
 24 12  1  1  0  0  0
 12 60  1  0  0  0  0
 12 61  1  0  0  0  0
 25 13  1  6  0  0  0
 13 62  1  0  0  0  0
 13 63  1  0  0  0  0
 14 32  1  0  0  0  0
 14 67  1  0  0  0  0
 14 68  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  6  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  1  6  0  0  0
 30 54  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36294

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
10

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAAAAAAAAAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxyoxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3R,4S,5S,6R)-2-[(1S,2S,3R,4S,6R)-3-[(2R,3R,5S,6R)-6-(aminomethyl)-3-azanyl-5-oxidanyl-oxan-2-yl]oxy-4,6-bis(azanyl)-2-oxidanyl-cyclohexyl]oxy-4-azanyl-6-(hydroxymethyl)oxane-3,5-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3R,4S,5S,6R)-4-amino-2-[(1S,2S,3R,4S,6R)-4,6-diamino-3-[(2R,3R,5S,6R)-3-amino-6-(aminomethyl)-5-hydroxy-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]-6-methylol-tetrahydropyran-3,5-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H37N5O9/c19-3-9-8(25)2-7(22)17(29-9)31-15-5(20)1-6(21)16(14(15)28)32-18-13(27)11(23)12(26)10(4-24)30-18/h5-18,24-28H,1-4,19-23H2/t5-,6+,7+,8-,9+,10+,11-,12+,13+,14-,15+,16-,17+,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NLVFBUXFDBBNBW-PBSUHMDJSA-N

> <PUBCHEM_XLOGP3_AA>
-6.2

> <PUBCHEM_EXACT_MASS>
467.259128

> <PUBCHEM_MOLECULAR_FORMULA>
C18H37N5O9

> <PUBCHEM_MOLECULAR_WEIGHT>
467.51448

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)O)OC3C(CC(C(O3)CN)O)N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)N

> <PUBCHEM_CACTVS_TPSA>
268

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.259128

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
14

> <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>
15  1  5
21  1  5
18  10  6
19  11  6
24  12  5
25  13  6
16  2  5
22  2  5
27  31  6
17  3  6
30  32  6
23  6  5
26  7  5
29  8  5

$$$$
36921
  -OEChem-08171607222D

 41 43  0     1  0  0  0  0  0999 V2000
    8.9192    0.3870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    0.1071    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -2.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2064   -2.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -0.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    2.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    2.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681   -0.9220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542    0.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9681    0.0780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5070   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9192   -1.2310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9598    0.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9598   -0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160    0.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282   -2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5821    1.2424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6156    0.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8429    2.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398    1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8369    0.9178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4808   -1.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1989    0.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -0.3358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176    0.5302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -1.5114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176   -1.3742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7507   -3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8735    2.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920   -0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4216    1.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989    3.5149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 14 10  1  1  0  0  0
 10 19  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
640

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgAAAAAAAAAAAAAABYAWJAAAAAAAAABYAAAAABgAAAHgQQCAAADSjF2ASyCYPAAgiMAiHSGAADAIBgCBBIiJmIAIgKYB4olSGUQAAm9gG4CAKYAAAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(3-thienyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2R)-2-carboxy-1-oxo-2-(3-thiophenyl)ethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-[[(2R)-3-oxidanyl-3-oxidanylidene-2-thiophen-3-yl-propanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2R)-2-carboxy-2-(3-thienyl)acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O6S2/c1-15(2)9(14(22)23)17-11(19)8(12(17)25-15)16-10(18)7(13(20)21)6-3-4-24-5-6/h3-5,7-9,12H,1-2H3,(H,16,18)(H,20,21)(H,22,23)/t7-,8-,9+,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OHKOGUYZJXTSFX-KZFFXBSXSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
384.044978

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
384.42734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CSC=C3)C(=O)O)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
178

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.044978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  10  5
11  26  6
13  18  6
2  24  8
2  25  8
20  22  5
21  23  8
21  24  8
23  25  8

$$$$
43672
  -OEChem-08171607062D

 63 66  0     1  0  0  0  0  0999 V2000
    9.2365   -1.5988    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -3.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -4.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -4.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -2.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4881    0.6737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3874    1.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    3.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -2.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    0.2220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    1.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    3.8267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.9078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242   -2.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -3.2168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771   -1.9037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994   -0.7434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9329   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -1.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705    3.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6818    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -0.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -2.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9426    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977    4.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7921    5.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542   -1.0680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -3.6552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -2.1404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -2.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.4556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -3.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -3.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332   -0.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619   -0.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -5.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    0.3812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -2.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4483    2.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    2.0974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    4.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6530    3.6252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233   -0.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -2.8210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    4.5290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8544    5.2993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008   -1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2314    5.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    5.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3528    5.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 18  2  0  0  0  0
  3 21  1  0  0  0  0
  3 48  1  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 25  2  0  0  0  0
  7 30  2  0  0  0  0
  8 33  2  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 17 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 46  1  0  0  0  0
 23 11  1  1  0  0  0
 11 25  1  0  0  0  0
 11 49  1  0  0  0  0
 12 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 30  1  0  0  0  0
 13 29  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  6  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 31  1  0  0  0  0
 26 50  1  0  0  0  0
 27 32  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  1  0  0  0  0
 31 35  2  0  0  0  0
 31 56  1  0  0  0  0
 32 35  1  0  0  0  0
 32 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
 34 59  1  0  0  0  0
 35 60  1  0  0  0  0
 36 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43672

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
982

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAABYAWAAAAA8QAAABYAAAAABAAAAHgQQCAAADCjF2ASzCIPAAgiIAiHSGACCAABgABAIiIGIBIiKYDqglTGUYAhslyK4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxo-piperazine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-[[(2R)-2-[[4-ethyl-2,3-bis(oxidanylidene)piperazin-1-yl]carbonylamino]-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-diketo-piperazine-1-carbonyl)amino]-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IVBHGBMCVLDMKU-GXNBUGAJSA-N

> <PUBCHEM_XLOGP3>
0.5

> <PUBCHEM_EXACT_MASS>
517.163119

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
517.55478

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
517.163119

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  5
23  11  5
14  37  6
16  21  6
24  26  8
24  27  8
26  31  8
27  32  8
31  35  8
32  35  8

$$$$
439530
  -OEChem-08171607073D

 63 66  0     1  0  0  0  0  0999 V2000
    0.0905   -0.7086   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    2.7855   -0.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.9090   -3.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6153    2.2837   -1.6652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -3.8621    1.2243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060   -0.0424   -0.3851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.7838   -0.3488 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1830   -0.9808   -1.1376 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1493    1.0177    1.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1669    3.9488    0.6690 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -0.6868    0.3583 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    0.6065    1.9161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047    1.3947   -1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5650    1.6026   -1.1143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9776   -0.1149   -1.6650 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8970    0.3409   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4986   -3.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.2838    0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    2.2019   -0.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8973   -0.8026   -1.3591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8034    2.5330    0.7377 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4353   -0.3070    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683    1.6751    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5955   -0.1243    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    0.1975    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    1.1244    2.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7092   -0.5746   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -0.3947    2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8853   -1.4704   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -0.4827    1.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4309   -1.9388   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2677   -1.7590    2.3036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -2.5310    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937   -4.5915   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044    1.9673   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.6477   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9124   -0.5523   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6338    0.4333    0.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4226    1.6953    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5705   -0.0564   -3.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926   -0.1855   -3.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4524    3.5281   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3516   -1.1954   -2.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1467    2.3785    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7395   -2.1296   -4.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6244    1.9795    1.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7552    1.8447    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6745    4.2124    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3211    4.5179    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3271    1.7036    3.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8877   -0.1303   -1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5860    0.1969    3.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2516   -2.3618   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216   -0.8693   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.8360   -1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    0.5841    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9051   -0.8751    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8901   -0.9880    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -2.4790   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0958   -2.2146    3.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8662   -4.5909   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884   -4.2352   -0.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646   -5.6323    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 42  1  0  0  0  0
  3 17  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 20  2  0  0  0  0
  8 22  1  0  0  0  0
  9 18  1  0  0  0  0
  9 26  2  0  0  0  0
 10 21  1  0  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 24  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 32  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 33  2  0  0  0  0
 31 59  1  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439530

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
119
69
124
46
40
98
9
3
107
117
94
41
127
6
71
115
54
103
111
50
32
20
25
16
37
15
97
88
19
66
114
74
67
75
87
45
11
91
79
133
61
29
44
139
140
122
108
104
77
72
106
134
93
33
63
89
12
137
113
48
81
125
27
128
85
138
35
78
135
55
36
52
64
10
42
24
73
39
136
21
105
26
132
118
62
100
53
2
92
110
82
121
31
70
101
47
68
5
109
112
102
28
65
60
18
99
131
58
116
96
76
7
51
34
129
23
80
120
90
56
95
14
22
57
123
130
84
38
4
43
8
126
83
86
30
49
59
13
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.56
10 -0.99
11 -0.84
12 -0.62
13 0.3
14 0.28
15 0.28
16 0.54
17 0.28
18 0.11
19 0.57
2 -0.68
20 0.04
21 0.33
22 0.23
23 0.14
24 0.41
25 -0.14
26 0.47
27 -0.15
28 -0.15
29 0.37
3 -0.68
30 0.37
31 -0.15
32 -0.15
33 0.08
34 0.28
39 0.37
4 -0.57
42 0.4
43 0.15
45 0.4
48 0.36
49 0.36
5 -0.36
50 0.15
51 0.15
52 0.15
59 0.15
6 0.05
60 0.15
7 -0.73
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 cation
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
3 11 12 24 cation
3 6 8 20 cation
3 9 12 26 cation
5 1 13 14 15 16 rings
5 6 8 18 20 22 rings
6 25 27 28 31 32 33 rings
6 9 12 18 22 24 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0006B4EA00000001

> <PUBCHEM_MMFF94_ENERGY>
94.5283

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 17905052804345546045
11007060 377 17131250425019222756
12128747 34 18270686346529023550
12422481 6 18202566206787900588
12633257 1 18268452233986496001
13008946 170 14390772990333952302
13782708 43 18412827984796072322
14068700 675 18041558169798345975
14114207 22 16734369523301182171
14705955 166 17916877803152779833
14844126 61 18334582348006578803
14856354 85 18259987063223997566
14955137 171 18413389839332626252
15183329 4 14056996148339129778
15320294 125 17676217862154084811
15348495 7 18343581850115851544
15352257 5 18187929409711194450
15513586 35 14259924316522383971
16993438 75 16198195928298982441
17324776 126 17980189009113878879
17780758 139 18333171669955590281
17913733 40 17274829021261202350
18608769 82 18408603648389898026
19611394 137 18413388752816307056
21033648 29 17560504123678851849
21133410 52 16545234126238233413
22122407 14 16271931497682462473
23536364 44 11746926599459327079
23569914 152 11606139598784471056
23569943 247 15408932389137238654
2838139 119 13398626143616729618
3383291 50 18408891746480596627
397830 11 18340200895253250976
4073 2 18340487773113865354
484985 159 18041547123074317743
5364581 5 18341893047189589241
9953998 17 18335984190076014432

> <PUBCHEM_SHAPE_MULTIPOLES>
635.49
17.11
3.74
2.45
26.61
1.61
0.85
5.48
-9.39
-8.52
-0.39
-0.33
0.5
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1362.049

> <PUBCHEM_SHAPE_VOLUME>
348.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
441130
  -OEChem-08171606312D

 51 53  0     1  0  0  0  0  0999 V2000
    7.6567   -1.2340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -2.4466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -0.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3561   -3.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088   -3.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4751    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -1.7340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    0.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1976    2.7971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1179   -0.7339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1096   -0.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0690   -0.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1096   -1.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6567   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -0.0212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3780    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1567   -0.3679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7500    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -0.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    1.2148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3780   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3886    2.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0931    3.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1112    2.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6305    0.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    0.4181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9676    0.3345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5696    1.1158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7883    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376   -0.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3856    1.0472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131    0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   -0.8834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7679   -0.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2633    0.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    1.1058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131    1.5524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9256    0.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5477   -3.7916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7097    3.8564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    4.4082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    3.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8590    1.8239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6776    2.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3634    2.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
 18  1  1  1  0  0  0
  2 13  2  0  0  0  0
 16  3  1  6  0  0  0
  3 44  1  0  0  0  0
  4 23  1  0  0  0  0
  4 45  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 43  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  1  0  0  0
 12 14  1  0  0  0  0
 12 17  1  1  0  0  0
 12 29  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  1  0  0  0
 22 42  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441130

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWIAAAAAAAAABAAAAAAAAAAAHgQQCAAADTzlwAaCCAPAAgiIAAXQWAAAAAAgABAACIGIAEgCVB4ggCAUUAAGtgC4EQOYAQAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(4R,5S,6S)-3-[[(3S,5S)-5-[dimethylamino(oxo)methyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,5S,6S)-3-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfanyl-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,5S,6S)-3-[[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]thio]-6-[(1R)-1-hydroxyethyl]-7-keto-4-methyl-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25N3O5S/c1-7-12-11(8(2)21)16(23)20(12)13(17(24)25)14(7)26-9-5-10(18-6-9)15(22)19(3)4/h7-12,18,21H,5-6H2,1-4H3,(H,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DMJNNHOOLUXYBV-PQTSNVLCSA-N

> <PUBCHEM_XLOGP3_AA>
-2.4

> <PUBCHEM_EXACT_MASS>
383.151492

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4625

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N(C)C)C(=O)O)C(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.151492

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  1  5
10  27  6
11  28  5
12  17  5
22  24  5
16  3  6

$$$$
441199
  -OEChem-08171605272D

 45 47  0     1  0  0  0  0  0999 V2000
    6.8671   -0.6471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -2.8022    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393   -1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    1.5656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378   -1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -0.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -0.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7331   -0.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2396   -1.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723   -1.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2396   -1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7378   -1.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380   -2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710   -3.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.9686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    0.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.8278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5634   -1.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3347   -1.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1812   -2.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8226   -0.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332   -0.4116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1479   -1.5362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5039   -3.2280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0049   -4.0893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 28  1  0  0  0  0
 13  3  1  6  0  0  0
  3 22  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 26  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 30  1  0  0  0  0
 12 26  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  6  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441199

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAABYASAAAAAgAAAAAAAQAAABgAAAHgQQCAAADAzl0AayCYPABgiMAiXSWAIDAIBgCBBIiBnIAMkKZDqgtTWdEAAglgC4uQcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7S)-3-(carbamoyloxymethyl)-7-methoxy-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7S)-3-(aminocarbonyloxymethyl)-7-methoxy-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7S)-3-(carbamoyloxymethyl)-8-keto-7-methoxy-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WZOZEZRFJCJXNZ-ZBFHGGJFSA-N

> <PUBCHEM_XLOGP3>
0

> <PUBCHEM_EXACT_MASS>
427.050792

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
427.45208

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1(C2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)O)NC(=O)CC3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
202

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
427.050792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  29  6
2  24  8
2  28  8
24  25  8
25  27  8
27  28  8
13  3  6

$$$$
4421
  -OEChem-08171606342D

 29 30  0     0  0  0  0  0  0999 V2000
    5.1350    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3531   -1.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009   -1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9772   -0.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsQAAAAAAAAACBgAAAHgAACAAADAzBngQzuJMIEgCoA6b2bACCgCklAiAJmCE4ZNiIJP7InZGEYYhsoALI2eeY2aKeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-7-methyl-4-oxidanylidene-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-4-keto-7-methyl-1,8-naphthyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MHWLWQUZZRMNGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
232.084792

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23528

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
70.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.084792

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
12  15  8
13  15  8
4  6  8
4  9  8
5  13  8
5  6  8
6  7  8
7  11  8
7  12  8
9  10  8

$$$$
4539
  -OEChem-08171607022D

 41 43  0     0  0  0  0  0  0999 V2000
    8.6651    1.2879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6651   -0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3933   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5254   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9334    0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1364    0.2127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -1.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4470   -2.3422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0073   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6115   -0.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1250   -2.7372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9221   -2.7402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291   -2.0792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.3909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.6286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590   -1.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790   -2.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  2  0  0  0  0
  3 23  1  0  0  0  0
  3 41  1  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHwAQCAAADAzBmAwyyIPAAgCIAqTWSACCAAAlAgAAiIEIZMgIZD7I1NGUYYhksADI2ceY2aOeCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-6-fluoro-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-6-fluoranyl-4-oxidanylidene-7-piperazin-1-yl-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-6-fluoro-4-keto-7-piperazino-quinoline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
OGJPXUAPXNRGGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
319.13322

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
319.330823

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.13322

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  14  8
12  16  8
13  14  8
13  15  8
15  17  8
15  19  8
16  17  8
19  21  8
20  21  8
7  13  8
7  20  8

$$$$
5327
  -OEChem-08171607162D

 33 34  0     0  0  0  0  0  0999 V2000
    3.0000    0.1550    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1541    0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7741    1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -4.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHAQQQAAACAiBVgAz0ZZIEAKgASRiZHDCgDkhAqAJmDgwZJiIKCLA2dGEJAhokAJIyCcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(4,6-dimethyl-2-pyrimidinyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ASWVTGNCAZCNNR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.3

> <PUBCHEM_EXACT_MASS>
278.083747

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
278.33016

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.083747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
20

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
12  13  8
12  14  8
15  17  8
16  17  8
5  11  8
5  15  8
6  11  8
6  16  8
8  10  8
8  9  8
9  13  8

$$$$
5329
  -OEChem-08171607172D

 28 29  0     0  0  0  0  0  0999 V2000
    3.0000    0.3470    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    2.1834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.3470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796    1.4403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.6530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3554    3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    1.6570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.8430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    3.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218    3.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6076    4.5294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    4.2152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -3.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQUQAAACAyB0gAz9ZBQAAKpAKZyYnDCABAkIgAomDk2bNoIJCqAkZGAIIBikAgIyEcQAAAAAAQAAAAAAAAACAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-amino-N-(5-methyl-3-isoxazolyl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-azanyl-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
JLKIGFTWXXRPMT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
253.052112

> <PUBCHEM_MOLECULAR_FORMULA>
C10H11N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
253.27764

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.052112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  13  8
12  14  8
15  16  8
2  16  8
2  6  8
6  11  8
8  10  8
8  9  8
9  13  8

$$$$
5381226
  -OEChem-08171607142D

117121  0     1  0  0  0  0  0999 V2000
    7.1311   -3.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -0.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106   -3.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8592   -3.3171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -2.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655   -0.1079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -4.3383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6824   -1.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    3.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4141    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2743   -0.4654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575   -0.5878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    1.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175    3.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1290    0.8992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5985    1.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1084   -1.6606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1271   -1.8533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9385   -2.2183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5695   -2.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8364   -1.7782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5718   -2.6155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0803   -1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6665   -2.3358    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9143   -1.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4149   -3.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8177   -1.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5645   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381   -0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8073   -4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3946   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1361   -0.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   -3.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3604   -1.0156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4649   -4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    0.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965    0.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039    0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308   -1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2965    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0285    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1625    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893    2.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2572    2.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    0.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4965    1.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4025    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8945    2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    0.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9320    0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1136    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    1.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652   -1.1443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5193   -1.7308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4714   -2.6260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -3.1506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7170   -1.1698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -3.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2262   -2.0280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -1.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344   -0.8228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -2.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6066   -1.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -3.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7730   -0.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3525   -3.0720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -1.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046   -4.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3919   -3.8416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9978   -5.3068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8726   -5.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -4.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893    0.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812   -1.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9325   -1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805   -0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2036    1.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5994    2.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    2.5011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.8124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0391    3.9776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1952    3.9859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526    1.2959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9444   -0.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    1.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4315    2.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5845    2.5962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8302    1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    4.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1112    5.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4936    4.8968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201    2.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6524    2.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2288    1.7506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6994    3.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9546    3.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 19  1  1  1  0  0  0
  1 31  1  0  0  0  0
 18  2  1  1  0  0  0
  2 77  1  0  0  0  0
 22  3  1  1  0  0  0
  3 82  1  0  0  0  0
 24  4  1  6  0  0  0
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  5 35  1  0  0  0  0
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  9116  1  0  0  0  0
 10 53  1  0  0  0  0
 10117  1  0  0  0  0
 11 46  2  0  0  0  0
 12 57  2  0  0  0  0
 13 15  1  0  0  0  0
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 14 50  1  0  0  0  0
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 14 58  1  0  0  0  0
 15 56  1  0  0  0  0
 15104  1  0  0  0  0
 16 52  1  0  0  0  0
 16 57  1  0  0  0  0
 16109  1  0  0  0  0
 17 18  1  0  0  0  0
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 17 23  1  1  0  0  0
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 18 20  1  0  0  0  0
 18 61  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 26  1  6  0  0  0
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 21 24  1  0  0  0  0
 21 27  1  6  0  0  0
 21 64  1  0  0  0  0
 22 25  1  0  0  0  0
 22 65  1  0  0  0  0
 23 66  1  0  0  0  0
 23 67  1  0  0  0  0
 23 68  1  0  0  0  0
 24 29  1  0  0  0  0
 24 69  1  0  0  0  0
 25 28  1  1  0  0  0
 25 30  1  0  0  0  0
 25 70  1  0  0  0  0
 26 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 27 74  1  0  0  0  0
 27 75  1  0  0  0  0
 27 76  1  0  0  0  0
 28 78  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 32  2  0  0  0  0
 29 81  1  0  0  0  0
 30 33  2  0  0  0  0
 30 83  1  0  0  0  0
 31 36  1  0  0  0  0
 32 84  1  0  0  0  0
 33 41  1  0  0  0  0
 33 85  1  0  0  0  0
 34 86  1  0  0  0  0
 34 87  1  0  0  0  0
 34 88  1  0  0  0  0
 35 38  1  0  0  0  0
 35 42  1  1  0  0  0
 36 89  1  0  0  0  0
 36 90  1  0  0  0  0
 36 91  1  0  0  0  0
 37 38  1  0  0  0  0
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 37 40  1  0  0  0  0
 39 44  1  0  0  0  0
 40 43  2  0  0  0  0
 40 46  1  0  0  0  0
 41 54  2  0  0  0  0
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 42 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 43 45  1  0  0  0  0
 43 53  1  0  0  0  0
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 44 55  1  0  0  0  0
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 47 51  1  0  0  0  0
 47 96  1  0  0  0  0
 47 97  1  0  0  0  0
 48 50  1  0  0  0  0
 48 98  1  0  0  0  0
 48 99  1  0  0  0  0
 49 52  1  0  0  0  0
 49 56  2  0  0  0  0
 50100  1  0  0  0  0
 50101  1  0  0  0  0
 51102  1  0  0  0  0
 51103  1  0  0  0  0
 52 53  2  0  0  0  0
 54 57  1  0  0  0  0
 54 59  1  0  0  0  0
 55106  1  0  0  0  0
 55107  1  0  0  0  0
 55108  1  0  0  0  0
 56105  1  0  0  0  0
 58110  1  0  0  0  0
 58111  1  0  0  0  0
 58112  1  0  0  0  0
 59113  1  0  0  0  0
 59114  1  0  0  0  0
 59115  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5381226

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1750

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAEiBAAAAHgAYCAAADRzhmAYCDoPiBgCIAqXWWAKCCAAkIAAYqIFMCMgcdz6GtR62eWCl5BWMucfb7PzO4AADCAAYAADAAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,44,49-51,53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,28-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FZYOVNIOYYPUPY-ZTWDQPHTSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
822.405123

> <PUBCHEM_MOLECULAR_FORMULA>
C43H58N4O12

> <PUBCHEM_MOLECULAR_WEIGHT>
822.94022

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C=CC=C(C(=O)NC2=C(C3=C(C(=C4C(=C3C(=O)C2=CNN5CCN(CC5)C)C(=O)C(O4)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1/C=C/C=C(\C(=O)NC\2=C(C3=C(C(=C4C(=C3C(=O)/C2=C/NN5CCN(CC5)C)C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C

> <PUBCHEM_CACTVS_TPSA>
217

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
822.405123

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
59

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1000

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
19  1  5
17  23  5
18  2  5
20  26  6
21  27  6
25  28  5
22  3  5
35  42  5
37  39  8
37  40  8
39  44  8
24  4  6
40  43  8
43  45  8
44  45  8

$$$$
54675776
  -OEChem-08171607212D

 56 59  0     1  0  0  0  0  0999 V2000
    6.0678    1.5754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1837   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5194    2.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4075    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5238   -1.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 41  1  0  0  0  0
 16  2  1  1  0  0  0
  2 42  1  0  0  0  0
  3 18  2  0  0  0  0
  4 19  1  0  0  0  0
  4 50  1  0  0  0  0
  5 22  1  0  0  0  0
  5 51  1  0  0  0  0
  6 21  2  0  0  0  0
  7 29  1  0  0  0  0
  7 56  1  0  0  0  0
  8 30  2  0  0  0  0
 15  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 30  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 31  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
971

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NWXMGUDVXFXRIG-WESIUVDSSA-N

> <PUBCHEM_XLOGP3>
-2

> <PUBCHEM_EXACT_MASS>
444.153266

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
444.43456

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
444.153266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
168

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  1  6
11  33  6
12  34  6
16  2  5
20  24  8
20  26  8
23  30  1
24  29  8
26  31  8
29  32  8
31  32  8
15  9  6

$$$$
54675777
  -OEChem-08171605582D

 56 59  0     1  0  0  0  0  0999 V2000
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    9.1837   -1.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427    2.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    2.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -0.9488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4075    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -1.9592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7998   -0.4246    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9338   -0.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.5754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1738   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6938   -0.9593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7998    0.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    1.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1738    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6938    1.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5998    0.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -1.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3252   -2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572   -2.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5310    1.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037    1.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748   -0.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933   -1.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3323   -1.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7149   -1.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6505   -1.5033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8676   -2.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -2.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    2.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   -2.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0090   -1.9359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7919   -2.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5976   -2.7530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3609   -1.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334    2.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    2.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105   -0.7792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0105    0.9299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5334   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
 15  2  1  6  0  0  0
  2 42  1  0  0  0  0
 17  3  1  1  0  0  0
  3 43  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 51  1  0  0  0  0
  7 22  2  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  9 31  2  0  0  0  0
 16 10  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 31  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  6  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 31  1  0  0  0  0
 25 30  2  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 32  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 52  1  0  0  0  0
 33 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54675777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgIQCAAADW7BmCQyBoNAAgCIAqFSEAKCAAAgJQAIiAHOCsgJJz6LkjKEcAAn4BEJmQf+/veugCABIAAZAADAQAZAADIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloranyl-4-(dimethylamino)-6-methyl-1,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26-27,30,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DHPRQBPJLMKORJ-XRNKAMNCSA-N

> <PUBCHEM_XLOGP3>
-1.3

> <PUBCHEM_EXACT_MASS>
478.114293

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23ClN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
478.87962

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.114293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
132

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  10  6
12  34  6
13  35  6
15  2  6
21  25  8
21  27  8
25  30  8
27  32  8
17  3  5
30  33  8
32  33  8

$$$$
5479529
  -OEChem-08171605392D

 45 47  0     1  0  0  0  0  0999 V2000
    6.8671   -0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6743    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8614   -1.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8919   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470   -0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8583   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7414    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4135   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1191   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0856   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4459   -0.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4444   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7012   -1.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6311   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5023   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853   -1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    0.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    0.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796   -1.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4694   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2296   -3.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 24  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 15 11  1  1  0  0  0
 11 22  1  0  0  0  0
 11 34  1  0  0  0  0
 12 23  2  0  0  0  0
 13 25  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  6  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  2  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 43  1  0  0  0  0
 29 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5479529

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
798

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vABAAAAAAAAAAAAAAABYASAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCzl0AayDIPQBkioA63y2AQCCABkIBAIiIGuCNkOZr6stTueGSCm9hG4uYeYSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furanyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-(aminocarbonyloxymethyl)-7-[[(2Z)-2-(furan-2-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-3-(carbamoyloxymethyl)-7-[[(2Z)-2-(2-furyl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JFPVXVDWJQMJEE-IZRZKJBUSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
424.068884

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N4O8S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.38524

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/N=C(/C1=CC=CO1)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
199

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.068884

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  11  5
14  30  6
24  26  8
26  27  8
27  28  8
7  24  8
7  28  8

$$$$
5479537
  -OEChem-08171605232D

 56 59  0     1  0  0  0  0  0999 V2000
    5.6808   -0.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.1469    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607    1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.1760    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8147    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4880    0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7056   -2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.1760    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5468    1.1760    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2607   -0.5367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6720   -1.9538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6751   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4478   -1.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    0.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5551    0.1719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6808    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    1.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2272   -0.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9328   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5149   -0.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4448   -3.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9975   -0.1508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0843    0.6744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397    1.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    0.9681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3472    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5502    2.1510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936    0.1025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -0.9701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151   -0.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    2.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7459    2.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    2.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7651   -0.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1281    0.4086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    0.2837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6027   -0.4066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0990   -1.1352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    0.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462   -3.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831   -3.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433   -3.3377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9304   -0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5435   -1.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  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 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 22 10  1  1  0  0  0
 10 27  1  0  0  0  0
 10 50  1  0  0  0  0
 11 28  2  0  0  0  0
 12 29  1  0  0  0  0
 12 31  2  0  0  0  0
 13 31  1  0  0  0  0
 13 55  1  0  0  0  0
 13 56  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  6  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 51  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5479537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
869

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWLAAAAgAAAAAAAQAAABgAAAHgQUAAAADCjF1gajmRPYEAisAwXyfACA8KlhCjkACJW4IFiCZJggxCEUEAAAFgKwASAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[(1-methyl-1-pyrrolidin-1-iumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/b23-12-/t13-,17-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HVFLCNVBZFFHBT-ZKDACBOMSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
480.12496

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N6O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
480.56106

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
204

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.12496

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
22  10  5
12  29  8
12  31  8
2  30  8
2  31  8
21  46  6
29  30  8

$$$$
5481173
  -OEChem-08171605312D

 59 62  0     1  0  0  0  0  0999 V2000
    6.3301    0.8123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643    0.3167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.3123    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    1.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -1.0744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5390   -3.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8669   -3.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    0.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3123    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3214   -0.8176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9089    1.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384    2.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3123    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044    1.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765    0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486    0.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0595   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8333   -3.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075    1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    0.7361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484    0.0010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    3.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    3.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   -0.8453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2904   -1.1804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5302   -1.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9670   -2.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8978   -2.8991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6581   -2.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -1.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505    1.9607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    2.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3773   -4.3123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 18  2  0  0  0  0
  4 23  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8 36  1  0  0  0  0
  8 59  1  0  0  0  0
  9 36  2  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 17 11  1  1  0  0  0
 11 24  1  0  0  0  0
 11 42  1  0  0  0  0
 12 22  1  0  0  0  0
 12 26  2  0  0  0  0
 12 27  1  0  0  0  0
 13 25  2  0  0  0  0
 14 28  1  0  0  0  0
 14 37  2  0  0  0  0
 15 37  1  0  0  0  0
 15 57  1  0  0  0  0
 15 58  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  6  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 30  2  0  0  0  0
 27 46  1  0  0  0  0
 28 33  2  0  0  0  0
 29 31  2  0  0  0  0
 29 47  1  0  0  0  0
 30 31  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 50  1  0  0  0  0
 34 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 35 51  1  0  0  0  0
 35 52  1  0  0  0  0
 35 53  1  0  0  0  0
M  CHG  2   4  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
5481173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1020

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAsQAAAAAAQAAAB4AAAHgQUCAAADGzF1gS/mZPcEgisAzX3fAKC8KlxCjkI2LX4ZNiLZPrg1bGUcAhglgL5ySYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-8-oxo-3-(1-pyridin-1-iumylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-8-oxidanylidene-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethyl)oximino-acetyl]amino]-8-keto-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N6O7S2/c1-22(2,20(33)34)35-26-13(12-10-37-21(23)24-12)16(29)25-14-17(30)28-15(19(31)32)11(9-36-18(14)28)8-27-6-4-3-5-7-27/h3-7,10,14,18H,8-9H2,1-2H3,(H4-,23,24,25,29,31,32,33,34)/b26-13-/t14-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ORFOPKXBNMVMKC-DWVKKRMSSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
546.099139

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N6O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
546.57608

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
245

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.099139

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  11  5
12  26  8
12  27  8
14  28  8
14  37  8
16  38  6
2  33  8
2  37  8
26  29  8
27  30  8
28  33  8
29  31  8
30  31  8

$$$$
5578
  -OEChem-08171607232D

 39 40  0     0  0  0  0  0  0999 V2000
    4.2690    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116   -0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891    1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9091    2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
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  5 18  2  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 18  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 17 26  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5578

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
307

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgAQAAAADATBmgY/tpZIFACgAjJnZACCiCkxIKAB2CAuzJiNL6LE+VqENCotwBdK6CeQ4PwOIAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-(3,4,5-trimethoxybenzyl)pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
IEDVJHCEMCRBQM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
290.13789

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
290.31772

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.13789

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
11  14  8
12  13  8
13  15  8
14  15  8
4  16  8
4  18  8
5  17  8
5  18  8
9  11  8
9  12  8

$$$$
56928074
  -OEChem-08171607192D

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 32 35  1  0  0  0  0
 32 80  1  0  0  0  0
 33 81  1  0  0  0  0
 33 82  1  0  0  0  0
 33 83  1  0  0  0  0
 34 44  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 35 36  1  0  0  0  0
 35 86  1  0  0  0  0
 36 39  1  0  0  0  0
 36 87  1  0  0  0  0
 37 38  1  0  0  0  0
 38 41  1  0  0  0  0
 38 45  1  1  0  0  0
 38 88  1  0  0  0  0
 39 43  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 40 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 42 94  1  0  0  0  0
 42 95  1  0  0  0  0
 42 96  1  0  0  0  0
 43 47  1  1  0  0  0
 43 97  1  0  0  0  0
 44 48  1  0  0  0  0
 44 98  1  0  0  0  0
 44 99  1  0  0  0  0
 45100  1  0  0  0  0
 45101  1  0  0  0  0
 45102  1  0  0  0  0
 46103  1  0  0  0  0
 46104  1  0  0  0  0
 46105  1  0  0  0  0
 47106  1  0  0  0  0
 47107  1  0  0  0  0
 47108  1  0  0  0  0
 48109  1  0  0  0  0
 48110  1  0  0  0  0
 49115  1  0  0  0  0
 49116  1  0  0  0  0
 49117  1  0  0  0  0
 50112  1  0  0  0  0
 50113  1  0  0  0  0
 50114  1  0  0  0  0
 51 53  2  0  0  0  0
 51118  1  0  0  0  0
 52119  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 55120  1  0  0  0  0
 56121  1  0  0  0  0
 57 58  1  0  0  0  0
 57122  1  0  0  0  0
 58123  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56928074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1440

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vAAAAAAAAAAAAAAAAAAAAWLAAAAsSAAAAAAAAAAB4AAAHgAACAAADXzxngc/mJcMFgCoA7T3fACCgC0xEqAJ2CE4dJibeP7I2ZG/YAhupgLfyCfa7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridinyl)-1-imidazolyl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

> <PUBCHEM_IUPAC_NAME>
(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[4-[4-(3-pyridyl)imidazol-1-yl]butyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33+,36-,37-,38-,40+,42+,43-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
LJVAJPDWBABPEJ-ICSKLLGYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
811.473143

> <PUBCHEM_MOLECULAR_FORMULA>
C43H65N5O10

> <PUBCHEM_MOLECULAR_WEIGHT>
812.0037

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C

> <PUBCHEM_CACTVS_TPSA>
172

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
811.473143

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
58

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
13

> <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>
15

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
36  12  5
13  51  8
13  52  8
14  52  8
14  53  8
15  56  8
15  58  8
16  59  5
17  25  6
18  28  6
19  29  6
21  33  6
24  3  6
32  3  5
30  42  5
38  45  5
20  4  5
43  47  5
51  53  8
54  55  8
54  56  8
55  57  8
57  58  8
35  8  6

$$$$
5742673
  -OEChem-08171605242D

 47 49  0     1  0  0  0  0  0999 V2000
    6.3301   -0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   -1.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9089   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5384    0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0941   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4956   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -3.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1505    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3174    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 22  1  0  0  0  0
  5 38  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  9 26  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 16 11  1  1  0  0  0
 11 23  1  0  0  0  0
 11 35  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 29  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 39  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 30 43  1  0  0  0  0
 30 44  1  0  0  0  0
 30 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742673

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
833

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADCjl1gajmRPYFgisAwXyfAAA8KlhCjkACJW4IFiCZJgg5CEWEAAAFgKwMSAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-3-(acetoxymethyl)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-3-(acetoxymethyl)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17N5O7S2/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26)/b20-9-/t10-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GPRBEKHLDVQUJE-QSWIMTSFSA-N

> <PUBCHEM_XLOGP3>
-1.4

> <PUBCHEM_EXACT_MASS>
455.05694

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
455.46548

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
227

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
455.05694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  11  5
13  25  8
13  29  8
15  31  6
2  27  8
2  29  8
25  27  8

$$$$
5742832
  -OEChem-08171604583D

 45 46  0     1  0  0  0  0  0999 V2000
   -5.0594   -0.8394   -0.6526 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614    4.6427   -1.1058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.7723   -0.4907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7209   -1.9419    0.3609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0377   -1.4446   -1.9807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    0.4121   -0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310    0.3439    2.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -1.0909    0.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -4.0660   -0.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753   -3.6379    0.7917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.6595   -0.1015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -0.1311    0.3360 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    0.2414   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    3.1752    0.3224 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0405    5.4491    0.1485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9434    0.0792    1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6589   -0.7719    0.9683 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4889   -1.6636   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545    1.5635    0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630    0.3541    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6293    0.9704    0.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5968   -1.8125   -0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997    2.3945   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799   -1.1915    0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5156   -1.7374   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5485    2.9810   -0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4253   -3.2437    0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    4.3971   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -0.1193    1.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.2950    1.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    1.7599   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.0207    0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2595    2.0773    1.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4695   -0.0318   -0.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6839   -1.7071    1.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   -1.1467    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402   -0.1684   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7599   -1.7763   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -0.7233   -2.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -2.3828   -2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5299   -2.0625   -2.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    2.5591   -1.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077   -4.9811    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    5.3470    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1451    6.3779   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  2  0  0  0  0
  4 35  1  0  0  0  0
  7 20  2  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  0  0  0  0
  9 27  1  0  0  0  0
  9 43  1  0  0  0  0
 10 27  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 34  1  0  0  0  0
 13 21  2  0  0  0  0
 14 23  1  0  0  0  0
 14 28  2  0  0  0  0
 15 28  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5742832

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
94
164
196
135
217
214
188
91
191
172
170
71
145
180
176
190
49
182
121
103
208
207
95
157
200
160
225
192
158
117
134
167
212
113
175
210
109
47
195
142
138
59
154
83
215
54
46
171
224
185
90
116
153
193
222
165
70
174
104
186
69
137
51
130
197
32
128
209
131
219
29
84
57
74
220
63
181
163
183
17
108
67
159
161
155
110
28
97
147
151
43
216
204
201
115
189
73
62
173
132
89
199
102
203
18
26
79
218
125
166
221
118
77
202
37
12
112
98
42
184
169
178
162
206
58
33
68
213
223
99
129
177
10
48
123
120
156
122
127
41
133
114
140
141
78
101
150
179
143
80
72
61
44
96
76
144
8
92
107
149
30
194
11
93
64
19
124
187
205
45
88
139
119
126
14
152
40
31
168
198
50
85
146
75
55
16
86
66
35
23
211
5
39
60
53
20
7
136
148
13
38
65
56
87
15
34
81
105
22
100
1
106
3
82
21
111
25
36
24
9
6
27
4
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.62
10 -0.57
11 -0.68
12 -0.65
13 -0.51
14 -0.57
15 -0.88
16 0.31
17 0.28
18 0.75
2 -0.08
20 0.63
21 0.54
22 0.34
23 0.14
26 -0.11
27 0.66
28 0.46
3 -0.57
34 0.37
35 0.5
4 -0.68
42 0.15
43 0.5
44 0.4
45 0.4
5 -0.65
6 -0.65
7 -0.57
8 -0.22
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 12 donor
1 13 acceptor
1 15 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 acceptor
3 14 15 28 cation
3 22 24 25 hydrophobe
3 9 10 27 anion
4 1 4 5 6 anion
4 11 16 17 18 rings
5 2 14 23 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0057A0F000000002

> <PUBCHEM_MMFF94_ENERGY>
45.1433

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.32

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17841135672835852672
11720765 8 18411127022342121572
12160290 23 17403772972267270640
12553582 1 18265072266169937858
12730499 353 17902805381065936625
12788726 201 17832169142219929876
13004483 165 18265889160428300122
13009979 54 17988379082444546761
138480 1 18409733975732802416
13899415 180 18338503145481881318
13911987 19 18044402589383896940
13955234 65 18196657508599152697
15664445 248 18335695053409949642
15775530 1 17607831674125523666
15842332 3 17915484833272661969
17539 30 17977665308241986804
1813 80 18271818873554235502
18335252 114 18265039264316507949
20626108 58 18271802372248010994
20775438 99 17834912630106362285
21478907 32 18193276282626188816
22033318 11 17840064843052349481
23559900 14 18340197613444354627
255183 313 17549275730795537312
376196 1 17538555913178567481
4017518 198 15960605527434237270
4409770 3 17615688436267516212
46194498 28 18187076312618995597
463206 1 18334019354344868290
59025328 239 18270382924089653766
5969126 39 18266736888504436654
6004065 56 18336262444412549122
6443956 14 18408041840486294812
653340 110 17833257633136191666
70251023 43 18408324402210986057
7164475 11 18046916970397229966
7399639 24 17324938434932007291
9981440 41 17617094045840552697

> <PUBCHEM_SHAPE_MULTIPOLES>
512.07
10.35
6.51
1.3
13.26
6.89
0.1
-9.48
3.27
-8.23
1.04
0.24
-0.17
-1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1043.004

> <PUBCHEM_SHAPE_VOLUME>
299.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
5904
  -OEChem-08171607042D

 41 43  0     1  0  0  0  0  0999 V2000
    9.2365    1.2974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.7011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.3207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    1.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    2.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    2.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -0.7591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.7558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -0.6010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.5746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    1.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    2.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -2.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    2.5074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385    2.7152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    3.2031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    1.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
 11  7  1  1  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  6  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5904

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiHSGAACAABgABAIiIGIAIgKYDqglTGUYAAklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JGSARLDLIJGVTE-MBNYWOFBSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
334.098728

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.39012

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.098728

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  6
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
11  7  5
8  24  6

$$$$
5959
  -OEChem-08171605572D

 32 32  0     1  0  0  0  0  0999 V2000
    6.0010    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
 11  3  1  1  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
 10  8  1  6  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 32  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
5959

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIUCAAADD/hmMYwwILQQgCJAiVSUwCCAAAgAgAoiIAIbIpKNiKAkZHEcABl1gGY2AeQ0KEOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-(hydroxymethyl)-2-(4-nitrophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(chloranyl)-N-[(1R,2R)-1-(4-nitrophenyl)-1,3-bis(oxidanyl)propan-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dichloro-N-[(1R,2R)-2-hydroxy-1-methylol-2-(4-nitrophenyl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WIIZWVCIJKGZOK-RKDXNWHRSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
322.012327

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12Cl2N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
323.12938

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.012327

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
12  15  8
14  17  8
15  18  8
17  19  8
18  19  8
11  3  5
10  8  6

$$$$
6024
  -OEChem-08171605072D

 42 44  0     1  0  0  0  0  0999 V2000
    6.3301   -1.5407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9089   -1.0155    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101    0.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373   -0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9101   -1.7534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044   -1.0449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2044   -0.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8765   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5822   -2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5486   -1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3245   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1643   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9075   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145   -1.8622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -1.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.9331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.6234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7484   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.9342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0736   -2.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8431   -2.7676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2908   -3.1983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7427   -2.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2986   -0.5889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6 18  2  0  0  0  0
  7 19  2  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 12 10  1  1  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  6  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6024

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAABYASAAAAAgAAAAAAAQAAABgAAAHgQQCAAADCjl0AayCYPABgiMAiXSWAADAIBgCBBIiJmIAMgKZDqgtTGWEAAglgC4uQcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-3-(acetoxymethyl)-8-oxo-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(1-oxo-2-thiophen-2-ylethyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-3-(acetyloxymethyl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-3-(acetyloxymethyl)-8-oxidanylidene-7-(2-thiophen-2-ylethanoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-3-(acetoxymethyl)-8-keto-7-[[2-(2-thienyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XIURVHNZVLADCM-IUODEOHRSA-N

> <PUBCHEM_XLOGP3>
-0.4

> <PUBCHEM_EXACT_MASS>
396.044978

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.43804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
167

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.044978

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  10  5
11  27  6
2  21  8
2  25  8
21  23  8
23  24  8
24  25  8

$$$$
6032
  -OEChem-08171606302D

 69 71  0     1  0  0  0  0  0999 V2000
    7.0420    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    1.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -2.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    4.2785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3101   -4.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    2.7785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    1.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5421   -1.5874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    5.2785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -5.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    1.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760   -0.2215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1760    0.7785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9080    0.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0420   -0.7215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9080   -0.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8101   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1760    3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3100    4.2785    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8100   -1.5875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4440    3.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3100   -2.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4440    2.7785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8101   -3.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8100   -3.3195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5779    2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -4.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5790    1.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   -0.8415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4450    0.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036   -1.1599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1201   -0.8041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5186   -0.1138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.0506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    4.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    3.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    2.1585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3110    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7741    1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620   -1.5875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321   -2.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1201   -3.8565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -3.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    0.9685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1794    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764    1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -3.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8469    5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -0.7214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779    4.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900   -4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -5.5885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -5.0516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750    2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 16  1  1  1  0  0  0
 22  1  1  1  0  0  0
 17  2  1  1  0  0  0
 23  2  1  1  0  0  0
 18  3  1  6  0  0  0
  3 55  1  0  0  0  0
  4 22  1  0  0  0  0
  4 29  1  0  0  0  0
  5 23  1  0  0  0  0
  5 31  1  0  0  0  0
 24  6  1  1  0  0  0
  6 62  1  0  0  0  0
 26  7  1  1  0  0  0
  7 63  1  0  0  0  0
 27  8  1  1  0  0  0
  8 64  1  0  0  0  0
 28  9  1  6  0  0  0
  9 65  1  0  0  0  0
 30 10  1  1  0  0  0
 10 66  1  0  0  0  0
 11 32  1  0  0  0  0
 11 69  1  0  0  0  0
 19 12  1  6  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 20 13  1  6  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 25 14  1  6  0  0  0
 14 60  1  0  0  0  0
 14 61  1  0  0  0  0
 15 33  1  0  0  0  0
 15 67  1  0  0  0  0
 15 68  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 32  1  6  0  0  0
 29 48  1  0  0  0  0
 30 31  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  1  6  0  0  0
 31 54  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6032

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
638

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
11

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAAAAAAAAAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxyoxane-3,4,5-triol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-bis(azanyl)-3-[(2S,3R,4S,5S,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-cyclohexyl]oxy-oxane-3,4,5-triol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4S,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-3-[(2S,3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-hydroxy-cyclohexoxy]tetrahydropyran-3,4,5-triol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBUJHOSQTJFQJX-NOAMYHISSA-N

> <PUBCHEM_XLOGP3_AA>
-6.9

> <PUBCHEM_EXACT_MASS>
484.238058

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36N4O11

> <PUBCHEM_MOLECULAR_WEIGHT>
484.49864

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N

> <PUBCHEM_CACTVS_TPSA>
283

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.238058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
15

> <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>
16  1  5
22  1  5
30  10  5
19  12  6
20  13  6
25  14  6
17  2  5
23  2  5
29  32  6
18  3  6
31  33  6
24  6  5
26  7  5
27  8  5
28  9  6

$$$$
6249
  -OEChem-08171604452D

 43 45  0     1  0  0  0  0  0999 V2000
    9.2365    0.8209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8764   -2.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5236   -1.9561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    1.2246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854    0.5119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8242    0.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2365   -0.7971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2771    0.5160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2771   -0.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -0.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9329    1.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    0.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    1.3517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041    0.2793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.0775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -0.9403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.0743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    1.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    2.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0679   -3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7227    3.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    2.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.7266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    0.0148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.7466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
 18  8  1  1  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  6  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6249

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
562

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiHSGACCAABgABAIiIGIBIgKYDqglTGUYABklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AVKUERGKIZMTKX-NJBDSQKTSA-N

> <PUBCHEM_XLOGP3>
-1.1

> <PUBCHEM_EXACT_MASS>
349.109627

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.40476

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.109627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  6
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  7  5
18  8  5
9  25  6

$$$$
6604200
  -OEChem-08171606582D

 23 24  0     0  0  0  0  0  0999 V2000
    5.4351    1.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.0546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3072    4.0546    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7084    3.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.7068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7139    3.1411    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261    2.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -2.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -3.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -0.5168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    1.1894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    2.8337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 23  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
6604200

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
390

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzuAAAAAAAAAAAAAAAAAAAAWJAAAAAAAAAAAAAAAABgAAAHgAcAAAACATBkAQxhILQRECpALFzUwSSCAAsIgA+iAGubNqMZrKEtbuaGSD83zMI6Ya8AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(E)-(5-nitro-2-furyl)methyleneamino]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(E)-(5-nitro-2-furanyl)methylideneamino]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(E)-(5-nitro-2-furyl)methyleneamino]hydantoin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)/b9-3+

> <PUBCHEM_IUPAC_INCHIKEY>
NXFQHRVNIOXGAQ-YCRREMRBSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
238.033819

> <PUBCHEM_MOLECULAR_FORMULA>
C8H6N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
238.15704

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=O)NC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.033819

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  16  8
13  15  8
15  17  8
16  17  8

$$$$
6694
  -OEChem-08171607132D

 65 67  0     0  0  0  0  0  0999 V2000
    5.5450    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    5.7979    4.5921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908    9.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2915    7.4997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3280    4.5680    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2678    4.5680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    6.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    6.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    6.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    5.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    5.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    5.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    7.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5579    6.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0379    6.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4639    6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960    5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3242    3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    5.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2716    3.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1883    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0601    4.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4075    3.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    9.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    9.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    9.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6487    8.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    3.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    3.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5507    7.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0451    7.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    6.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    6.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5963    5.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7993    5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7140    3.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1099    2.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965    5.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9995    5.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4859    2.9862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    3.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    7.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8762    2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7240    2.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5003    3.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7480    4.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5958    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721    5.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0955    3.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    5.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    4.0256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718    2.7526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    2.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2009    9.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    9.4021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979   10.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5922    9.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 34  1  0  0  0  0
  3 65  1  0  0  0  0
  4 34  2  0  0  0  0
  5 12  2  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 28  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 30  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 31  2  0  0  0  0
 25 34  1  0  0  0  0
 26 32  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
6694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgAACAAADAzBmAQyzoMABgCoAyTyTACCCAAlIgAIiAEebNgMJjLEtZuGeSjmwBnI+YeY2POOiAAAAgAYAAAQAAAEADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium;chloride

> <PUBCHEM_IUPAC_CAS_NAME>
[9-(2-carboxyphenyl)-6-(diethylamino)-3-xanthenylidene]-diethylammonium;chloride

> <PUBCHEM_IUPAC_NAME>
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium;chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-azanium;chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethyl-ammonium;chloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N2O3.ClH/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32;/h9-18H,5-8H2,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
PYWVYCXTNDRMGF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
478.202321

> <PUBCHEM_MOLECULAR_FORMULA>
C28H31ClN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
479.01034

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
52.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.202321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  15  8
12  19  8
13  16  8
13  20  8
14  25  8
14  26  8
17  19  8
18  20  8
2  10  8
2  11  8
25  31  8
26  32  8
31  33  8
32  33  8
7  8  8
7  9  8
8  17  8
9  11  8
9  18  8

$$$$
71587919
  -OEChem-08171605012D

 52 53  0     1  0  0  0  0  0999 V2000
    8.5991   -2.8621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5478    4.2545    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3621    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7580   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.3621    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.0991   -3.7281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3787    2.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0423    3.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7580   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794    0.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5697    4.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0478    3.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0379    0.2894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -0.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4409   -1.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -1.8005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3178   -0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4409    0.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1089    4.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    3.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    3.5270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.2421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4068    3.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2945    2.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  4 14  1  0  0  0  0
  5 22  2  0  0  0  0
  6 25  2  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 11 18  1  0  0  0  0
 11 51  1  0  0  0  0
 12 35  1  0  0  0  0
 12 52  1  0  0  0  0
 13 34  2  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 21 15  1  1  0  0  0
 15 25  1  0  0  0  0
 15 43  1  0  0  0  0
 16 26  2  0  0  0  0
 17 27  1  0  0  0  0
 17 30  2  0  0  0  0
 18 31  1  0  0  0  0
 18 33  1  0  0  0  0
 19 30  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 31 32  2  0  0  0  0
 32 34  1  0  0  0  0
 32 47  1  0  0  0  0
 33 35  2  0  0  0  0
 33 48  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   3   1   7  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71587919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1090

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7vCBgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAAAAABgAAAHgQUCAAADKzl1gajkRLYEgisAaV2dDIA8KlhCjkgCJX4IFiCZJggxSEUUAAARgKYAeIAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
sodium;[(3S)-3-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(1,5-dihydroxy-4-oxo-2-pyridyl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxo-azetidin-1-yl] sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;[(3S)-3-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(1,5-dihydroxy-4-oxo-2-pyridinyl)methoxyimino]-1-oxoethyl]amino]-2,2-dimethyl-4-oxo-1-azetidinyl] sulfate

> <PUBCHEM_IUPAC_NAME>
sodium;[(3S)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridin-2-yl)methoxyimino]acetyl]amino]-2,2-dimethyl-4-oxoazetidin-1-yl] sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
sodium;[(3S)-3-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[[1,5-bis(oxidanyl)-4-oxidanylidene-pyridin-2-yl]methoxyimino]ethanoyl]amino]-2,2-dimethyl-4-oxidanylidene-azetidin-1-yl] sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
sodium;[(3S)-3-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(1,5-dihydroxy-4-keto-2-pyridyl)methyloximino]acetyl]amino]-4-keto-2,2-dimethyl-azetidin-1-yl] sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N6O10S2.Na/c1-16(2)12(14(26)22(16)32-34(28,29)30)19-13(25)11(8-6-33-15(17)18-8)20-31-5-7-3-9(23)10(24)4-21(7)27;/h3-4,6,12,24,27H,5H2,1-2H3,(H2,17,18)(H,19,25)(H,28,29,30);/q;+1/p-1/b20-11-;/t12-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
VVJQWUGOVGLABW-ILUHUQDWSA-M

> <PUBCHEM_EXACT_MASS>
540.034527

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N6NaO10S2

> <PUBCHEM_MOLECULAR_WEIGHT>
540.460149

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(=O)N1OS(=O)(=O)[O-])NC(=O)C(=NOCC2=CC(=O)C(=CN2O)O)C3=CSC(=N3)N)C.[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](C(=O)N1OS(=O)(=O)[O-])NC(=O)/C(=N\OCC2=CC(=O)C(=CN2O)O)/C3=CSC(=N3)N)C.[Na+]

> <PUBCHEM_CACTVS_TPSA>
274

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.034527

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
28

> <PUBCHEM_NONSTANDARDBOND>
3  7  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  15  5
17  27  8
17  30  8
18  31  8
18  33  8
2  28  8
2  30  8
27  28  8
31  32  8
32  34  8
33  35  8
34  35  8

$$$$
7847922
  -OEChem-08171605022D

 12 11  0     0  0  0  0  0  0999 V2000
   19.0165  -18.4532    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   17.5899  -15.2963    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   20.2090  -17.7693    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.5769  -17.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3841  -18.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5769  -16.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7694  -18.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7694  -15.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9505  -17.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2090  -16.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2324  -19.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9505  -16.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
A    1
R
M  CHG  2   2  -1   3   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
7847922

> <PUBCHEM_SUBSTANCE_VERSION>
8

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
D00857

> <PUBCHEM_SUBSTANCE_COMMENT>
Same as: <a href="http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=10237">C08037</a>
Activity: Pharmaceutic aid (preservative), Disinfectant
ATC code: D08AJ01 D09AA11 R02AA16

> <PUBCHEM_SUBSTANCE_SYNONYM>
8001-54-5
Benzalkonium chloride (JP17/NF/INN)
D00857
Zephiran chloride (TN)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
8001-54-5

> <PUBCHEM_XREF_EXT_ID>
D00857

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?dr:D00857

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$
8378
  -OEChem-08171606562D

 88 91  0     1  0  0  0  0  0999 V2000
    8.0420   -0.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216   -0.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3975    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -2.3033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9798    1.4743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.7264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8920   -0.6189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3756    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6760   -3.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -3.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    0.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    4.0059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -4.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5566    0.8743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -1.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1760   -1.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1760   -2.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9081   -1.9372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9081   -2.9372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0420   -3.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    0.0628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9908    1.2652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0126    1.0573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4908    0.3992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3100   -1.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8101   -0.5711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8100   -0.5711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3920    2.2833    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3100   -1.4372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8100   -2.3032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7987    3.1968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7933    3.3014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4853    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3811    2.4924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9743    1.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3100   -3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5621    0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790   -1.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5772   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -1.3172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081   -3.5572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6435   -3.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4406   -3.9122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3881    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6099    1.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4338    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7129   -0.1796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300   -0.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1398    1.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -4.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0560   -3.8032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -2.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741   -4.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -3.1272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0509    3.7632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3110   -1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4099    3.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0869    0.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4420    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7455    1.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3984    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -2.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351   -3.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.8318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9300    0.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0049    0.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7330    0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4631    4.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5944    3.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6900    0.2949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    4.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5086   -0.6837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6278    3.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001   -4.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301   -4.0353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9211    0.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8088    1.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  1  1  6  0  0  0
 26  1  1  1  0  0  0
 21  2  1  1  0  0  0
 30  2  1  1  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
 27  4  1  6  0  0  0
 33  4  1  6  0  0  0
 23  5  1  1  0  0  0
  5 65  1  0  0  0  0
  6 30  1  0  0  0  0
  6 35  1  0  0  0  0
  7 33  1  0  0  0  0
  7 40  1  0  0  0  0
 28  8  1  6  0  0  0
  8 71  1  0  0  0  0
 32  9  1  6  0  0  0
  9 80  1  0  0  0  0
 34 10  1  1  0  0  0
 10 81  1  0  0  0  0
 37 11  1  1  0  0  0
 11 82  1  0  0  0  0
 12 38  1  0  0  0  0
 12 83  1  0  0  0  0
 39 13  1  6  0  0  0
 13 84  1  0  0  0  0
 22 14  1  6  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
 24 15  1  6  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 31 16  1  1  0  0  0
 16 74  1  0  0  0  0
 16 75  1  0  0  0  0
 36 17  1  6  0  0  0
 17 78  1  0  0  0  0
 17 79  1  0  0  0  0
 18 41  1  0  0  0  0
 18 85  1  0  0  0  0
 18 86  1  0  0  0  0
 19 42  1  0  0  0  0
 19 87  1  0  0  0  0
 19 88  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 38  1  1  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 34  1  0  0  0  0
 32 56  1  0  0  0  0
 33 36  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 34 60  1  0  0  0  0
 35 41  1  6  0  0  0
 35 61  1  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 39  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 39 40  1  0  0  0  0
 39 69  1  0  0  0  0
 40 42  1  6  0  0  0
 40 70  1  0  0  0  0
 41 72  1  0  0  0  0
 41 73  1  0  0  0  0
 42 76  1  0  0  0  0
 42 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
872

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
19

> <PUBCHEM_CACTVS_HBOND_DONOR>
13

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vAAAAAAAAAAAAAAAAAAAASAAAAA0SIAAAAAAAAAAAAAAHgAQCAAACDzxgAcACABABgAAAAAAAAAAAAAAAAAAAIAAAAATEAIAwAAjQAAHEAAHAAHwcA0AAAAAAAAAAAAAgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[[(2S,3R,4S,5R)-4-[[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-2-oxanyl]oxy]-3-hydroxy-5-(hydroxymethyl)-2-oxolanyl]oxy]-3-hydroxycyclohexyl]oxyoxane-3,4-diol

> <PUBCHEM_IUPAC_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxane-3,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,3S,4R,5R,6R)-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4,6-bis(azanyl)-3-oxidanyl-cyclohexyl]oxy-5-azanyl-oxane-3,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-3-hydroxy-5-methylol-tetrahydrofuran-2-yl]oxy-3-hydroxy-cyclohexoxy]tetrahydropyran-3,4-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PGBHMTALBVVCIT-VCIWKGPPSA-N

> <PUBCHEM_XLOGP3_AA>
-9

> <PUBCHEM_EXACT_MASS>
614.312286

> <PUBCHEM_MOLECULAR_FORMULA>
C23H46N6O13

> <PUBCHEM_MOLECULAR_WEIGHT>
614.64374

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)N)OC3C(C(C(O3)CO)OC4C(C(C(C(O4)CN)O)O)N)O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)N)O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CN)O)O)N)O)O)N

> <PUBCHEM_CACTVS_TPSA>
353

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
614.312286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
19

> <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>
20  1  6
26  1  5
34  10  5
37  11  5
39  13  6
22  14  6
24  15  6
31  16  5
36  17  6
21  2  5
30  2  5
29  38  5
35  41  6
27  4  6
33  4  6
40  42  6
23  5  5
28  8  6
32  9  6

$$$$
84029
  -OEChem-08171606042D

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    5.1951    4.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1951   -4.9086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0420   -5.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -4.2886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3584    2.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3645    1.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -4.2695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -4.0426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690   -1.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9220   -1.4636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951   -2.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2690    4.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4220    4.5986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1951    3.7517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.8665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
 22  1  1  6  0  0  0
 18  2  1  6  0  0  0
 25  2  1  1  0  0  0
 17  3  1  1  0  0  0
  3 46  1  0  0  0  0
  4 22  1  0  0  0  0
  4 37  1  0  0  0  0
  5 25  1  0  0  0  0
  5 36  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 26  7  1  1  0  0  0
  7 52  1  0  0  0  0
 27  8  1  1  0  0  0
  8106  1  0  0  0  0
 30  9  1  1  0  0  0
  9107  1  0  0  0  0
 32 10  1  1  0  0  0
 10108  1  0  0  0  0
 34 11  1  1  0  0  0
 11109  1  0  0  0  0
 12 35  2  0  0  0  0
 13 39  2  0  0  0  0
 28 14  1  6  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 53  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  6  0  0  0
 16 54  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  1  0  0  0
 20 58  1  0  0  0  0
 21 35  1  0  0  0  0
 21 41  1  1  0  0  0
 21 59  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 29  1  0  0  0  0
 25 67  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 68  1  0  0  0  0
 28 33  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 36  1  0  0  0  0
 30 72  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 43  1  1  0  0  0
 31 73  1  0  0  0  0
 32 34  1  0  0  0  0
 32 38  1  0  0  0  0
 32 44  1  0  0  0  0
 33 37  1  0  0  0  0
 33 74  1  0  0  0  0
 33 75  1  0  0  0  0
 34 76  1  0  0  0  0
 36 47  1  6  0  0  0
 36 77  1  0  0  0  0
 37 48  1  6  0  0  0
 37 78  1  0  0  0  0
 38 45  1  6  0  0  0
 38 79  1  0  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 86  1  0  0  0  0
 42 87  1  0  0  0  0
 42 88  1  0  0  0  0
 43 89  1  0  0  0  0
 43 90  1  0  0  0  0
 43 91  1  0  0  0  0
 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 45 51  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
 46 97  1  0  0  0  0
 46 98  1  0  0  0  0
 46 99  1  0  0  0  0
 47100  1  0  0  0  0
 47101  1  0  0  0  0
 47102  1  0  0  0  0
 48103  1  0  0  0  0
 48104  1  0  0  0  0
 48105  1  0  0  0  0
 49110  1  0  0  0  0
 49111  1  0  0  0  0
 49112  1  0  0  0  0
 50113  1  0  0  0  0
 50114  1  0  0  0  0
 50115  1  0  0  0  0
 51116  1  0  0  0  0
 51117  1  0  0  0  0
 51118  1  0  0  0  0
 52119  1  0  0  0  0
 52120  1  0  0  0  0
 52121  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84029

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAAAAAAAkSAAAAAAAAAAAAAAAHgAACAAADXzxgAcCCAMABgAIAICQCAAAAAAAAAAAAAEIAAATEBYAgAAmQAAHIAAXAAHK7PzOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AGOYDEPGAOXOCK-KCBOHYOISA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
747.476891

> <PUBCHEM_MOLECULAR_FORMULA>
C38H69NO13

> <PUBCHEM_MOLECULAR_WEIGHT>
747.95336

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O

> <PUBCHEM_CACTVS_TPSA>
183

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
747.476891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
52

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
18

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  1  6
22  1  6
32  10  5
34  11  5
28  14  6
16  23  6
18  2  6
25  2  5
20  40  5
21  41  5
17  3  5
31  43  5
36  47  6
37  48  6
38  45  6
26  7  5
27  8  5
30  9  5

$$$$
9551574
  -OEChem-08171604442D

 35 36  0     0  0  0  0  0  0999 V2000
    4.6783    2.0368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1419   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249   -1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519   -2.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3819   -1.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988   -2.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  2  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9551574

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQQAAAADQiB1gAz0bLIEAisASVydACD8KlhCjhJmD0wZJiIILLgmZGEIAhgkQJIyCcQAAAIAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-amino(1,3-benzothiazol-2-ylimino)methyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-methylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-methyl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-N'-(1,3-benzothiazol-2-yl)amidino]-3-methyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N4OS/c1-8(2)7-11(18)16-12(14)17-13-15-9-5-3-4-6-10(9)19-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
QEZKNEHWQLCNBC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
276.104482

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
276.35734

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC(=O)NC(=NC1=NC2=CC=CC=C2S1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC(=O)N/C(=N/C1=NC2=CC=CC=C2S1)/N

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
276.104482

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  15  8
12  13  8
12  16  8
13  17  8
16  18  8
17  19  8
18  19  8
4  13  8
4  15  8

$$$$
