9690121
  -OEChem-04272401002D

 51 52  0     1  0  0  0  0  0999 V2000
    6.3666    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    4.9870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1808    6.9870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    6.9870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    4.4914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    7.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    8.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7200    5.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9376    3.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8666   11.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    6.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    4.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9041    3.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4916    5.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782    5.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1210    6.2337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    5.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7788    5.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7871    5.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7871    6.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    6.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    5.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    6.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9128    7.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4592    5.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1649    4.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    6.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1313    4.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9072    3.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827    6.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4901    5.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    6.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9971    4.6655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5481    4.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3311    4.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    5.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    4.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9162    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    6.0120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    9.1070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402    7.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332    6.1354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000    6.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    4.7181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4035   11.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297   11.4184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5 31  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  2  0  0  0  0
  7 26  1  0  0  0  0
  7 42  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
 10 14  1  0  0  0  0
 10 44  1  0  0  0  0
 11 49  1  0  0  0  0
 11 50  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 21 13  1  1  0  0  0
 13 27  1  0  0  0  0
 13 37  1  0  0  0  0
 14 28  2  0  0  0  0
 15 30  1  0  0  0  0
 15 33  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  2  0  0  0  0
 17 33  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 19 34  2  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  6  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  2  0  0  0  0
 31 43  1  0  0  0  0
 32 34  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9690121

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
860

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
15

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBz+AB0AAAAAAAAAAAAAABYAWLAAAAgAAAAAAAQAAAB4AAAHgQcCAAACCjF1gStmRPaEgiuARX3fAAA9a1hmjkQKJ24MFiCZJggxCEUEAAAFgKwESAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-1-oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <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-hydroxyiminoacetyl]amino]-8-oxo-3-(2<I>H</I>-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-ethanoyl]amino]-8-oxidanylidene-3-(2H-1,2,3-triazol-4-ylsulfanylmethylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-hydroximino-acetyl]amino]-8-keto-3-[(2H-triazol-4-ylthio)methylthio]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrate;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N8O5S4.ClH.H2O/c16-15-18-5(2-30-15)8(21-28)11(24)19-9-12(25)23-10(14(26)27)6(3-29-13(9)23)31-4-32-7-1-17-22-20-7;;/h1-2,9,13,28H,3-4H2,(H2,16,18)(H,19,24)(H,26,27)(H,17,20,22);1H;1H2/b21-8-;;/t9-,13-;;/m1../s1

> <PUBCHEM_IUPAC_INCHIKEY>
LBWIJMWZWJRRMO-AWXOXGPMSA-N

> <PUBCHEM_EXACT_MASS>
567.9842427

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17ClN8O6S4

> <PUBCHEM_MOLECULAR_WEIGHT>
569.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4.O.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)C(=O)O)SCSC4=NNN=C4.O.Cl

> <PUBCHEM_CACTVS_TPSA>
305

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
567.9842427

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
84

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  13  5
15  30  8
15  33  8
16  18  8
16  32  8
18  19  8
19  34  8
20  35  6
30  31  8
32  34  8
5  31  8
5  33  8

$$$$