71736
  -OEChem-04252407152D

 48 51  0     1  0  0  0  0  0999 V2000
   14.6431   -2.8439    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7534    0.5040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.2761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.2239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.7185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267    0.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8540   -0.2665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1647   -0.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6267   -1.4888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2653   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.7761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211   -0.7802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9211    0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -1.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9710   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5261   -0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9374   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4926   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982   -1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    2.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6821   -1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702   -0.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9687   -1.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4650   -2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133    1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162    1.1989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7902   -2.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5597   -2.5029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8093   -2.9908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0886   -0.2790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    3.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    3.4063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    2.5877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 28  1  0  0  0  0
  5 28  1  0  0  0  0
  5 32  1  0  0  0  0
  6 18  2  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  9 24  2  0  0  0  0
 10 31  2  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 17 12  1  1  0  0  0
 12 23  1  0  0  0  0
 12 38  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  2  0  0  0  0
 15 32  2  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  6  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 24  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
 23 25  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 46  1  0  0  0  0
 33 47  1  0  0  0  0
 33 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71736

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
984

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7uABmAAAAAAAAAAAAAABYAWAAAAAgQAAAAAAQAAABgAAAHgYYCAAADC7FwgSCCAPAAgiuAoX2WAAQAYBgABAQCIGYAkhCRAggACAUEAAAHgCwEcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[2-(3,5-dichloro-4-oxo-1-pyridinyl)-1-oxoethyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-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-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[2-(3,5-dichloro-4-oxopyridin-1-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[2-[3,5-bis(chloranyl)-4-oxidanylidene-pyridin-1-yl]ethanoylamino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15Cl2N5O5S3/c1-7-22-23-18(33-7)32-6-8-5-31-16-12(15(28)25(16)13(8)17(29)30)21-11(26)4-24-2-9(19)14(27)10(20)3-24/h2-3,12,16H,4-6H2,1H3,(H,21,26)(H,29,30)/t12-,16-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTLCNEGVSVJLDN-MLGOLLRUSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
546.9612375

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15Cl2N5O5S3

> <PUBCHEM_MOLECULAR_WEIGHT>
548.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=C(C(=O)C(=C4)Cl)Cl)SC2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
212

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
546.9612375

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  12  5
13  26  8
13  27  8
14  15  8
14  28  8
15  32  8
16  34  6
26  29  8
27  30  8
29  31  8
30  31  8
5  28  8
5  32  8

$$$$