70619671
  -OEChem-05042411042D

 46 48  0     1  0  0  0  0  0999 V2000
    9.2365    0.2606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5455   -2.3085    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545   -3.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5944   -2.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965   -1.9995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3442   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    2.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1266    2.3382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -1.0484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715    0.6643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2854   -0.0484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2365   -1.3575    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8242   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2771   -0.0443    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2771   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333    0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333   -1.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6050    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.1160    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9329    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721   -0.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608    1.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    0.7914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7981   -1.7959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7041   -0.2810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.4622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349    0.4038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688    0.5409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2688   -1.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1349   -1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7332    1.2628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4609   -3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655   -3.2240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    1.5553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096   -0.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -0.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8233    1.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6162    3.3885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4008    0.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  7 19  2  0  0  0  0
  8 22  1  0  0  0  0
  8 45  1  0  0  0  0
  9 22  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  6  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70619671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAJAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgwQCCAADSjN2ASyCIPAAhiIQiHSGIACAABgABAIiIGIAIgIYD6olTGUYAAm9gGoiAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[[(5<I>R</I>)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[[(5R)-3,3-dimethyl-7-oxo-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxo-2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[(5R)-3,3-dimethyl-7-oxidanylidene-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-3-oxidanylidene-2-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-keto-3-[[(5R)-7-keto-3,3-dimethyl-2-phosphono-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]amino]-2-phenyl-propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N2O7PS/c1-16(2)15(26(23,24)25)18-12(20)10(13(18)27-16)17-11(19)9(14(21)22)8-6-4-3-5-7-8/h3-7,9-10,13,15H,1-2H3,(H,17,19)(H,21,22)(H2,23,24,25)/t9?,10?,13-,15?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VBLJQEDLMDZIEO-BBVIOEBPSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
414.06505912

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N2O7PS

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C(N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)O)P(=O)(O)O)C

> <PUBCHEM_CACTVS_TPSA>
170

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.06505912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
15  11  3
12  28  6
20  19  3
13  2  3
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$