38103
  -OEChem-04242411042D

 43 45  0     1  0  0  0  0  0999 V2000
    3.7320   -1.0254    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120    1.1873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5393   -0.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3120   -1.2381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -2.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064   -0.5296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6064    0.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785   -0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9841   -1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2114   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6562   -2.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6227   -1.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1778   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8835   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8164   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3673   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1503   -1.8367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.4178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3849   -1.8491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1586    0.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5938   -0.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4945   -2.7401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1608   -3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1241   -2.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6754   -2.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2402   -1.9401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    0.3877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4827   -0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
 10  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
 16  8  1  1  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  2  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
697

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAAAAAAAgQAAAAAAQAAAAAAAAHgQQCAAADCjFwASCCAPAAgiIAiXSWACAAABgABAICIGIAEgCRBoggSAUEAAAlgC4EQIYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-(1-cyclohexa-1,4-dienyl)-1-oxoethyl]amino]-3-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<I>R</I>)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7R)-7-[[(2R)-2-azanyl-2-cyclohexa-1,4-dien-1-yl-ethanoyl]amino]-3-methyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RDLPVSKMFDYCOR-UEKVPHQBSA-N

> <PUBCHEM_XLOGP3>
0.4

> <PUBCHEM_EXACT_MASS>
349.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C(C(C2=O)NC(=O)C(C3=CCC=CC3)N)SC1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  7  5
16  8  5
9  25  6

$$$$