57309516
  -OEChem-04252401082D

 54 57  0     1  0  0  0  0  0999 V2000
    7.1962   -0.4081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.0303   -0.9037    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0034    0.6014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8931   -2.7465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761   -0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874   -2.0379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7750    0.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044    0.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0705    0.0877    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0705    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4147   -0.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1905   -1.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7735    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6323   -3.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805   -0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    0.3244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.1995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6144   -1.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    2.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.1745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.4842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.5668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1568   -2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0337   -3.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4706   -4.3104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308   -3.8736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0166    0.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1834    1.4179    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 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 23  1  0  0  0  0
  5 41  1  0  0  0  0
  6 23  2  0  0  0  0
  7 24  2  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 17 10  1  1  0  0  0
 10 24  1  0  0  0  0
 10 38  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 46  1  0  0  0  0
 12 26  2  0  0  0  0
 12 29  1  0  0  0  0
 13 25  2  3  0  0  0
 14 30  1  0  0  0  0
 14 32  2  0  0  0  0
 15 32  1  0  0  0  0
 15 53  1  0  0  0  0
 15 54  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  1  0  0  0
 17 18  1  0  0  0  0
 17 35  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 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 24 25  1  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 31  2  0  0  0  0
 31 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57309516

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQUCAAADCjF1gajmRPYEgisAwXyfAAA8KlhCjkBCJW4IFiCZJggzCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N7O5S3/c1-30-24-10(9-7-32-17(19)22-9)13(26)23-11-14(27)25-12(16(28)29)8(5-31-15(11)25)6-33-18-20-3-2-4-21-18/h7,11,15H,2-6H2,1H3,(H2,19,22)(H,20,21)(H,23,26)(H,28,29)/t11-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GCNIWCPEEQHFPL-ABAIWWIYSA-N

> <PUBCHEM_XLOGP3>
-1

> <PUBCHEM_EXACT_MASS>
511.07663032

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N7O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
511.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)CSC4=NCCCN4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CON=C(C1=CSC(=N1)N)C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)CSC4=NCCCN4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
250

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.07663032

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  10  5
13  25  1
14  30  8
14  32  8
16  34  5
3  31  8
3  32  8
30  31  8

$$$$