6336505
  -OEChem-04262401292D

 47 50  0     1  0  0  0  0  0999 V2000
    7.0468   -0.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.8660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    2.3605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8809   -1.1296    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    1.5787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540    0.3755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0716   -2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0380   -2.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6256   -0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2550    0.6127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211   -0.1381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -0.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -1.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0412   -1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6241   -0.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8108   -3.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   -0.9555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -0.7102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -0.7166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -1.4452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0074   -2.2916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    0.3528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2122   -3.3243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6491   -4.0846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093   -3.6477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8672    0.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0340    1.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  7 24  2  0  0  0  0
  8 25  2  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 18 11  1  1  0  0  0
 11 25  1  0  0  0  0
 11 37  1  0  0  0  0
 12 26  2  0  0  0  0
 13 27  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 41  1  0  0  0  0
 30 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
 32 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6336505

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
859

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABwAAAAAAAAAAAAAABYAWLAAAAgAAAAAAAQAAAB4AAAHgQcSAAADCjF1gavmRPYEgiuAxX3fAAA9blhijlQCJ24IFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N7O5S4/c1-28-21-9(7-5-31-16(17)19-7)12(24)20-10-13(25)23-11(15(26)27)6(4-30-14(10)23)3-29-8-2-18-22-32-8/h2,5,10,14H,3-4H2,1H3,(H2,17,19)(H,20,24)(H,26,27)/b21-9-/t10-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CXHKZHZLDMQGFF-ZSDSSEDPSA-N

> <PUBCHEM_XLOGP3>
-0.2

> <PUBCHEM_EXACT_MASS>
513.00175130

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N7O5S4

> <PUBCHEM_MOLECULAR_WEIGHT>
513.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC4=CN=NS4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
280

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
513.00175130

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  11  5
13  27  8
13  31  8
14  15  8
14  30  8
17  33  6
27  29  8
28  30  8
3  15  8
3  28  8
4  29  8
4  31  8

$$$$