
 NCGC00017128-01

 47 48  0  0  0  0  0  0  0  0999 V2000
    8.3000    0.0877   -3.6906 C   0  0  0  0  0
    7.3796    0.3749   -2.5416 C   0  0  0  0  0
    7.3436   -0.2918   -1.5172 O   0  0  0  0  0
    6.5751    1.4256   -2.8445 O   0  0  0  0  0
    5.6363    1.8376   -1.8415 C   0  0  0  0  0
    5.8450    3.3144   -1.5634 C   0  0  0  0  0
    6.1159    3.7862   -0.3247 C   0  0  0  0  0
    6.2323    5.1272   -0.1322 N   0  0  0  0  0
    5.5227    6.0840   -0.9512 C   0  0  0  0  0
    6.0806    7.1833    0.0057 C   0  0  0  0  0
    6.4944    5.9494    0.8966 C   0  0  0  0  0
    6.8121    5.7699    2.0510 O   0  0  0  0  0
    5.0544    8.0147    0.6847 N   0  0  0  0  0
    4.4309    9.0976    0.1116 C   0  0  0  0  0
    4.7084    9.5600   -0.9814 O   0  0  0  0  0
    3.3347    9.6930    1.0172 C   0  0  0  0  0
    3.4747    9.4388    2.2953 N   0  0  0  0  0
    2.3964    9.8770    3.0763 O   0  0  0  0  0
    2.4983    9.2852    4.3670 C   0  0  0  0  0
    2.2091   10.4053    0.4188 C   0  0  0  0  0
    1.5814   11.5212    0.9439 C   0  0  0  0  0
    0.3112   12.0305   -0.0848 S   0  0  0  0  0
    0.6962   10.7624   -1.1710 C   0  0  0  0  0
    1.6749    9.9792   -0.7955 N   0  0  0  0  0
    0.0214   10.5882   -2.3152 N   0  0  0  0  0
    6.2357    5.9373   -2.6026 S   0  0  0  0  0
    5.7035    4.1953   -2.8008 C   0  0  0  0  0
    6.2783    2.8500    0.8592 C   0  0  0  0  0
    7.4260    2.6401    1.3437 O   0  0  0  0  0
    5.2346    2.3638    1.3911 O   0  0  0  0  0
    6.5411    1.7081    3.0471 Na  0  0  0  0  0
    8.3956    0.9647   -4.3380 H   0  0  0  0  0
    7.9038   -0.7483   -4.2716 H   0  0  0  0  0
    9.2945   -0.1525   -3.3063 H   0  0  0  0  0
    5.6919    1.2155   -0.9448 H   0  0  0  0  0
    4.6314    1.6942   -2.2550 H   0  0  0  0  0
    4.4319    5.9655   -0.9110 H   0  0  0  0  0
    6.9316    7.7721   -0.3526 H   0  0  0  0  0
    4.7956    7.8142    1.6503 H   0  0  0  0  0
    3.4410    9.5675    4.8445 H   0  0  0  0  0
    2.4268    8.1959    4.2860 H   0  0  0  0  0
    1.6679    9.6467    4.9787 H   0  0  0  0  0
    1.8023   12.0506    1.8598 H   0  0  0  0  0
    0.1590    9.7052   -2.7921 H   0  0  0  0  0
   -0.8981   10.9977   -2.4128 H   0  0  0  0  0
    4.6560    4.1941   -3.1215 H   0  0  0  0  0
    6.3032    3.7918   -3.6224 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 44  1  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 27 46  1  0  0  0
 27 47  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  30  -1  31   1
M  END

>  <Chemical Name>
NCGC00017128-01

>  <PubChem CID>
23704139

>  <Formula>
C16H16N5NaO7S2

>  <Molecular Weight>
477.442000

>  <IUPAC Name>
sodium;(6S,7R)-3-(acetyloxymethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

>  <Isomeric SMILES>
CC(=O)OCC1=C(N2[C@H]([C@@H](C2=O)NC(=O)/C(=N\OC)/C3=CSC(=N3)N)SC1)C(=O)[O-].[Na+]

>  <InChI Std. ID>
InChI=1S/C16H17N5O7S2.Na/c1-6(22)28-3-7-4-29-14-10(13(24)21(14)11(7)15(25)26)19-12(23)9(20-27-2)8-5-30-16(17)18-8;/h5,10,14H,3-4H2,1-2H3,(H2,17,18)(H,19,23)(H,25,26);/q;+1/p-1/b20-9-;/t10-,14+;/m1./s1

>  <InChI Key>
AZZMGZXNTDTSME-IMTJYWFQSA-M

