59890106
  -OEChem-05072413452D

 50 52  0     1  0  0  0  0  0999 V2000
    3.7320    0.5023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5662    0.0067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393    1.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7569   -1.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9409   -4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2688   -3.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    0.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -1.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    1.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    1.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0023    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6064    0.9981    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6064    2.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506    0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4614   -2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5307   -2.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352   -3.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3094    0.9731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673    0.4261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.4197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2998   -3.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0600   -2.7723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6231   -2.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6924   -1.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -1.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690   -2.6875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927   -1.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7792   -4.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5525    1.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7193    2.3282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 29  1  0  0  0  0
  2 31  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  0  0  0  0
  8 30  1  0  0  0  0
  8 48  1  0  0  0  0
  9 30  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
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  0  0  0  0
 13 31  2  0  0  0  0
 14 31  1  0  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 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 30  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  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
M  END
> <PUBCHEM_COMPOUND_CID>
59890106

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
890

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAgAAAAAAAQAAABgAAAHgQUCAAADGzF1gSjmRPYEgisAwXyfAIA8KlhCjkACJX4IFiDZJggxCEUUAAAFgKxESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethoxy)imino-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(2-carboxypropan-2-yloxyimino)-1-oxoethyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-(1-carboxy-1-methyl-ethyl)oximino-acetyl]amino]-8-keto-3-methyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N5O7S2/c1-6-4-30-13-9(12(24)22(13)10(6)14(25)26)20-11(23)8(7-5-31-16(18)19-7)21-29-17(2,3)15(27)28/h5,9,13H,4H2,1-3H3,(H2,18,19)(H,20,23)(H,25,26)(H,27,28)/b21-8-

> <PUBCHEM_IUPAC_INCHIKEY>
KCXNBQYXNRGAEZ-WNFQYIGGSA-N

> <PUBCHEM_XLOGP3>
-0.5

> <PUBCHEM_EXACT_MASS>
469.07259031

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N5O7S2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(=NOC(C)(C)C(=O)O)C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)/C(=N\OC(C)(C)C(=O)O)/C3=CSC(=N3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
238

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.07259031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
15  1  3
16  11  3
13  25  8
13  31  8
2  29  8
2  31  8
25  29  8

$$$$