68118822
  -OEChem-05211304512D

 58 60  0     1  0  0  0  0  0999 V2000
   10.6741    0.9784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2940   -1.2420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5839    2.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140   -2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9613   -1.7986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192   -0.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231   -0.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7148    0.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8368    1.3635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7231    0.6694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7148    0.6735    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.6741   -0.6396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2619    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7148   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0709    0.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0709   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169    1.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9831   -1.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9475    0.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0084    0.3783    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2411   -0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5860    3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021    0.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127   -1.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064   -1.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5347   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6454   -1.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -2.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1106   -3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    1.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2357   -1.0780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4354    0.2556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5725    1.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7065    1.2588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7065   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5725   -0.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4354    0.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    0.7759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5056   -2.9235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    3.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5872    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2546    1.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    1.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9949   -1.4613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9526   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518   -2.5001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -2.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.2604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178   -1.6293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -2.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -3.2781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170   -3.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 23  1  0  0  0  0
  4 19  1  0  0  0  0
  4 42  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 40  1  0  0  0  0
 10 21  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  6  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68118822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAABYAWAAAAAwAAAABYAAAAABAAAAHgQQCAAADajF2AayCIPABgiIAiHSGACCAABgABAIiIGIBIgKYD6olTGVYABmtgC4iAcYiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,5R)-6-[[2-amino-1-oxo-2-(4-propan-2-ylphenyl)ethyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,5R)-6-[[2-amino-2-(4-propan-2-ylphenyl)acetyl]amino]-6-methoxycarbonyl-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O6S/c1-10(2)11-6-8-12(9-7-11)13(22)15(25)23-21(19(29)30-5)17(28)24-14(16(26)27)20(3,4)31-18(21)24/h6-10,13-14,18H,22H2,1-5H3,(H,23,25)(H,26,27)/t13?,14-,18+,21?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PBYPIWJUKLVXSD-JASLPKBKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
449.162057

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.52058

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C(C(=O)NC2(C3N(C2=O)C(C(S3)(C)C)C(=O)O)C(=O)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C(C(=O)NC2([C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)OC)N

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.162057

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  10  3
11  32  6
12  18  3
13  19  6
22  24  8
22  25  8
24  27  8
25  28  8
26  27  8
26  28  8

$$$$