70511206
  -OEChem-04252411432D

 43 45  0     1  0  0  0  0  0999 V2000
    6.9363    2.0248    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7429   -0.1113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1521   -1.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0440    1.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    0.7158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    2.4285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5992    2.8802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    0.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5241    1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.7158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9770    1.7199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9770    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3331    1.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4854    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8352   -1.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3048    2.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7862   -1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0921   -2.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9942   -2.8096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   -3.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510   -3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    2.5556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    2.2920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387   -0.1626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464   -0.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6975    1.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8347    2.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9687    2.3051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3145    0.3442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0813    0.7692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6562    1.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    3.0270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0896   -0.6253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470   -1.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5838   -3.0012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8392   -3.5846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7609    3.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3799   -4.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
 12  7  1  1  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70511206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADKjF2ASzCIPAAgiIAiHSGAACAABgABAIiIGIAIiKYDqgkTGUYAAklgK4iAeYyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,5R,6R)-2-benzyl-3,3-dimethyl-7-oxo-6-ureido-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,5R,6R)-6-(aminocarbonylamino)-3,3-dimethyl-7-oxidanylidene-2-(phenylmethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,5R,6R)-2-benzyl-7-keto-3,3-dimethyl-6-ureido-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O4S/c1-15(2)16(13(21)22,8-9-6-4-3-5-7-9)19-11(20)10(12(19)24-15)18-14(17)23/h3-7,10,12H,8H2,1-2H3,(H,21,22)(H3,17,18,23)/t10-,12-,16+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNZMKJKXVFAGFA-SIVJFFJCSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
349.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C(N2C(S1)C(C2=O)NC(=O)N)(CC3=CC=CC=C3)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1([C@](N2[C@H](S1)[C@@H](C2=O)NC(=O)N)(CC3=CC=CC=C3)C(=O)O)C

> <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>
11  25  6
18  20  8
18  21  8
20  22  8
21  23  8
22  24  8
23  24  8
12  7  5
9  17  6

$$$$