92879
  -OEChem-03261823043D

 48 50  0     1  0  0  0  0  0999 V2000
    2.1191   -0.1793   -2.0854 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814   -0.7808    2.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8885    2.0960    1.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -0.0913    1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3559   -2.1977    1.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -0.6713    0.4189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704   -0.7115    0.3683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -1.5750   -0.5531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -1.4772   -0.8277 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3934    0.9245   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2182    0.6581    0.2171 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1774   -1.9759   -0.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6967   -1.1109    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683    0.5357   -1.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772    2.3799   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4567    0.8112    1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152   -1.7234    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.2126   -0.5276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2597   -2.3088   -1.3341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -3.4524   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611    0.6630    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    1.6044    0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767    1.0566    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464    2.9608    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794    2.4130   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3643    3.3651    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.2359   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432    1.3017    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101   -3.0488    0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0483   -0.4905   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938    0.6202   -2.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5541    1.1960   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    2.5486   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838    2.6777   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037    3.0626   -1.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2246   -1.1801   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2433   -0.4445   -1.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7018    2.2173    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071   -1.8669   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718   -2.7186   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3235   -4.1733   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9841   -3.9877    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4968   -3.0922    0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7145    1.3038    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8695    0.3178    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2564    3.7022    0.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4056    2.7279   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6002    4.4213   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 18  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
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 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
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 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13660

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOCWPKXKMNXINF-XQERAMJGSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)OC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O5S/c1-4-11(25-10-8-6-5-7-9-10)14(21)19-12-15(22)20-13(17(23)24)18(2,3)26-16(12)20/h5-9,11-13,16H,4H2,1-3H3,(H,19,21)(H,23,24)/t11?,12-,13+,16-/m1/s1

> <INCHI_KEY>
HOCWPKXKMNXINF-XQERAMJGSA-N

> <FORMULA>
C18H22N2O5S

> <MOLECULAR_WEIGHT>
378.44

> <EXACT_MASS>
378.12494299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.059299258616576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
1.8545283436666666

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.82953790645678

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3857066302339884

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8810682532932

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
94.78590000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propicillin

> <JCHEM_VEBER_RULE>
0

$$$$