8982
  -OEChem-02062018103D

 51 54  0     1  0  0  0  0  0999 V2000
    2.2171    1.3192    1.6253 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9425   -0.7338   -2.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138   -0.2082    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3783    1.8650   -0.0319 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0746   -0.0053   -2.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929   -2.3036    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    0.7044   -0.7686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0644    0.8860   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.7852   -0.1432 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2793   -0.1981    1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9681   -0.0959    0.0618 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1490    1.3695   -1.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0720    0.2466   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2571   -0.2713    2.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462   -1.4197    1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676    0.6504    0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.2278   -1.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2457   -0.2233   -0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3453    0.6084   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735   -1.4957    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4214    0.1291    0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2315   -1.9670    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179    1.8985   -0.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3489   -1.1610    1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    0.9539    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351    2.7044   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5933    2.2331    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -3.5528   -0.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1214   -3.9458   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456    2.7789   -0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976   -1.0767   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078    2.1040   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7286   -0.3814    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -1.1364    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8848    0.6235    2.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.3465    1.3899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   -1.4784    2.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -1.4147    0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1747    1.0257    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1748    0.2617    0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1994   -2.9573    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153    2.3063   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1636   -1.5492    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3769    0.6062    1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5791    3.7003   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4629    2.8610    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -4.3075    0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -3.4879   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646   -4.9115   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097   -3.1957   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -4.0124   -0.6544 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 40  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 20  1  0  0  0  0
  6 28  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 39  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  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 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 27  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(OCC)C=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5S/c1-4-28-13-10-9-11-7-5-6-8-12(11)14(13)17(24)22-15-18(25)23-16(20(26)27)21(2,3)29-19(15)23/h5-10,15-16,19H,4H2,1-3H3,(H,22,24)(H,26,27)/t15-,16+,19-/m1/s1

> <INCHI_KEY>
GPXLMGHLHQJAGZ-JTDSTZFVSA-N

> <FORMULA>
C21H22N2O5S

> <MOLECULAR_WEIGHT>
414.475

> <EXACT_MASS>
414.124942514

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997962657360288

> <JCHEM_AVERAGE_POLARIZABILITY>
42.22398600842352

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
2.2891260173333334

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.984842945392675

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3094089455406515

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8757405625251076

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
108.13840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

$$$$