23565
 OpenBabel05082101102D

 52 51  0  0  1  0  0  0  0  0999 V2000
   10.9115    3.9019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    1.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5513    0.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986    1.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0192    3.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428   10.6663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9428    8.1639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604    2.5929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2465    4.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352    5.7227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9604    3.5929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4992    3.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.2839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9521    3.5970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9521    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    3.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3083    2.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2205    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    4.7573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6079    4.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9023    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9358    4.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3806    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8292    4.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4730    1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3791    3.3603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6727    3.1791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8098    4.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    4.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9438    2.0035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8098    2.1407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6727    3.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4082    4.9041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    5.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3976    6.1620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4344    5.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0639    5.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    3.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4983    5.3915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758    3.8276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797   10.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059   10.9763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739    5.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4797    8.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    8.4739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6 47  1  0  0  0  0
  6 48  1  0  0  0  0
  7 49  1  0  0  0  0
  7 50  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 20  1  0  0  0  0
 10 37  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  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 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  1  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  6  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
 20 21  1  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23565

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
562

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
6

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADCjF2ASyCIPAAgiIAiHSGACCAABgABAIiIGIBIgKYDqglTGUYABklgC4iAcYiICOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-1-oxo-2-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(2<I>R</I>)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-[[(2R)-2-azanyl-2-phenyl-ethanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenyl-acetyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;trihydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S.3H2O/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;;;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);3*1H2/t9-,10-,11+,14-;;;/m1.../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RXDALBZNGVATNY-CWLIKTDRSA-N

>  <PUBCHEM_EXACT_MASS>
403.141321

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H25N3O7S

>  <PUBCHEM_MOLECULAR_WEIGHT>
403.5

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

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

>  <PUBCHEM_CACTVS_TPSA>
141

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.141321

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
27

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
4

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
15  10  5
21  11  5
12  28  6
14  19  6
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$
