57319745
  -OEChem-04232403462D

 63 66  0     1  0  0  0  0  0999 V2000
    6.8671   -0.7286    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8723   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0710   -3.5543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4470    1.4841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7378   -1.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414   -0.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7414   -0.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.7714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -0.2389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7321   -2.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507   -3.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7414   -0.2327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -0.2286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7414    0.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7393   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2714    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2396   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2396   -1.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7378   -1.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3292   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9380   -3.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2431    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2431    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514   -1.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -0.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0525    0.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756   -1.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909    2.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -0.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -1.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225   -3.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3521    1.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610    0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9143   -4.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3531   -3.1013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2419    0.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8631    0.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2444    1.2420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  2  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 54  1  0  0  0  0
  6 27  2  0  0  0  0
  7 28  2  0  0  0  0
  8 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 18  1  0  0  0  0
 10 28  1  0  0  0  0
 10 42  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 30  1  0  0  0  0
 12 25  2  0  0  0  0
 12 31  1  0  0  0  0
 13 26  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 14 31  2  0  0  0  0
 14 55  1  0  0  0  0
 15 32  2  3  0  0  0
 16 34  1  0  0  0  0
 16 36  2  0  0  0  0
 17 36  1  0  0  0  0
 17 59  1  0  0  0  0
 17 60  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 39  1  1  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 26 29  1  0  0  0  0
 26 44  1  0  0  0  0
 28 32  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
 30 33  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 34  1  0  0  0  0
 33 51  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 34 35  2  0  0  0  0
 35 56  1  0  0  0  0
 37 38  1  0  0  0  0
 37 57  1  0  0  0  0
 37 58  1  0  0  0  0
 38 61  1  0  0  0  0
 38 62  1  0  0  0  0
 38 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57319745

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1160

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+ABgAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgQUCAAADIjl1gajmRPYEgisAwfyfACA8KnhCjkBCJW4IFiCZJggzCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-aminothiazol-4-yl)-2-ethoxyimino-acetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-4-thiazolyl)-2-ethoxyimino-1-oxoethyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>S</I>)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-ethoxyiminoacetyl]amino]-7-methanethioyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6S)-3-(4-azanyl-6-azanylidene-3-ethyl-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-azanyl-1,3-thiazol-4-yl)-2-ethoxyimino-ethanoyl]amino]-7-methanethioyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6S)-3-(4-amino-3-ethyl-6-imino-4,5-dihydropyrimidin-2-yl)-7-[[2-(2-aminothiazol-4-yl)-2-ethyloximino-acetyl]amino]-8-keto-7-thioformyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N9O5S3/c1-3-29-12(23)5-11(22)26-15(29)9-6-37-19-21(8-36,18(34)30(19)14(9)17(32)33)27-16(31)13(28-35-4-2)10-7-38-20(24)25-10/h7-8,12,19,22H,3-6,23H2,1-2H3,(H2,24,25)(H,27,31)(H,32,33)/t12?,19-,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ROFIQRJVUHBYRN-OSMCLUKGSA-N

> <PUBCHEM_XLOGP3_AA>
-2.8

> <PUBCHEM_EXACT_MASS>
579.11407845

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N9O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
579.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(CC(=N)N=C1C2=C(N3C(C(C3=O)(C=S)NC(=O)C(=NOCC)C4=CSC(=N4)N)SC2)C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(CC(=N)N=C1C2=C(N3[C@H](C(C3=O)(C=S)NC(=O)C(=NOCC)C4=CSC(=N4)N)SC2)C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
298

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.11407845

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
26  13  3
15  32  1
16  34  8
16  36  8
18  24  3
19  39  5
3  35  8
3  36  8
34  35  8

$$$$