5904
  -OEChem-10051719283D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.8019    1.2308    0.5170 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.5451   -1.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3517    1.0760   -0.8170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1157   -0.6970    0.5961 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598   -2.0405    1.2167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -0.7369    0.3018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5677   -1.3807   -0.3375 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -0.4177    1.1279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5670    1.6679    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671    0.3360   -0.3862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6142   -1.6325    0.4990 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9181   -1.8261   -0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    2.2224    1.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771    2.7313   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6296    0.1576   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8730   -1.6107    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9020   -1.2655   -0.9563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.1949   -0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670    1.1373   -0.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457   -0.5556    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    2.1290   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9405    0.4362    0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486    1.7786    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -0.4852    2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961    0.1926   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509   -2.4585    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    1.4761    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724    3.0921    1.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    2.5572    1.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666    3.6467   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0842    2.3779   -1.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    3.0119   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359   -1.0113   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3150    0.9762   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -2.1891   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.9646   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    1.4206   -1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2818   -1.5979    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2343    3.1743   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8642    0.1634    1.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3451    2.5508    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01053

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

> <INCHI_KEY>
JGSARLDLIJGVTE-MBNYWOFBSA-N

> <FORMULA>
C16H18N2O4S

> <MOLECULAR_WEIGHT>
334.39

> <EXACT_MASS>
334.098727764

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996694606048797

> <JCHEM_AVERAGE_POLARIZABILITY>
33.52931273995759

> <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-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.0806779529999997

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.119397282151532

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.529281016771107

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7642193970852755

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
84.52780000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$