6249
  -OEChem-10051719143D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.5402    0.6609    1.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.1944   -1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.6026   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.5119    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.0152    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.8786    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.7828   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -2.1792    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.9926    1.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1535    1.4644    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.4391   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6744   -2.0731    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8408   -1.8263   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7308    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    2.7834   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.4262   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.7785    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -1.4271   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3056    0.0677   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.8483   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.6182    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    2.2249   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.9949    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    2.7983   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.3276    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5810   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -3.0788    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.8051    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3598    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.2624    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    3.4790    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.6302   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    3.2850   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.5698   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.7709   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    1.6146   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.0218   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.1784    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.4121   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.0230    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.8506   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.4423    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    3.8704   -0.3715 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 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  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
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O4S/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)/t9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
AVKUERGKIZMTKX-NJBDSQKTSA-N

> <FORMULA>
C16H19N3O4S

> <MOLECULAR_WEIGHT>
349.405

> <EXACT_MASS>
349.109626801

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.3710878351643564

> <JCHEM_AVERAGE_POLARIZABILITY>
34.5412063250235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-2.004518288483447

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.966007105938228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2380364816431166

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535933882153

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
87.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$