9576769
  -OEChem-05102405432D

 43 44  0     1  0  0  0  0  0999 V2000
    2.9782    3.2786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2618    0.9159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    2.3005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    1.3031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    4.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    3.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8427   -1.6314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -4.2568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290   -2.9696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134    1.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3075    0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7938   -1.3223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7618   -0.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5218   -0.3442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5657    0.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5120    1.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671    0.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2585    0.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2618    0.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348   -2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3780   -3.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    1.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.5479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989   -0.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505   -0.9851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2372   -0.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1786   -0.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7253    4.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8973    1.4175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0600   -2.3772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -3.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9826    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6507   -0.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308   -4.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 43  1  0  0  0  0
 11 28  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 18 13  1  1  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 14 23  2  0  0  0  0
 15 24  1  0  0  0  0
 15 26  2  0  0  0  0
 16 26  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 38  1  0  0  0  0
 27 28  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9576769

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
794

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzvABgAAAAAAAAAAAAAABYAWAAAAAAAAAAAAAAAAABgAAAHgQUCAAADKjl1gajmRLYEoisAQXyfDIA8KlhCjkgAJX4IBiBYJggxCEUAAAABgKBACAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(Z)-[1-(2-aminothiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxy-azetidin-3-yl]amino]-2-oxo-ethylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(Z)-[1-(2-amino-4-thiazolyl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxy-3-azetidinyl]amino]-2-oxoethylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>Z</I>)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3<I>S</I>)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_NAME>
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(Z)-[1-(2-azanyl-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxidanylidene-1-sulfooxy-azetidin-3-yl]amino]-2-oxidanylidene-ethylidene]amino]oxyethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(Z)-[1-(2-aminothiazol-4-yl)-2-keto-2-[[(3S)-4-keto-2,2-dimethyl-1-sulfoxy-azetidin-3-yl]amino]ethylidene]amino]oxyacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15N5O9S2/c1-12(2)8(10(21)17(12)26-28(22,23)24)15-9(20)7(16-25-3-6(18)19)5-4-27-11(13)14-5/h4,8H,3H2,1-2H3,(H2,13,14)(H,15,20)(H,18,19)(H,22,23,24)/b16-7-/t8-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VAMSVIZLXJOLHZ-QWFSEIHXSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
437.03111942

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15N5O9S2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(C(=O)N1OS(=O)(=O)O)NC(=O)C(=NOCC(=O)O)C2=CSC(=N2)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@@H](C(=O)N1OS(=O)(=O)O)NC(=O)/C(=N\OCC(=O)O)/C2=CSC(=N2)N)C

> <PUBCHEM_CACTVS_TPSA>
247

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.03111942

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  13  5
15  24  8
15  26  8
2  25  8
2  26  8
24  25  8

$$$$