27447
  -OEChem-02052017433D

 41 43  0     1  0  0  0  0  0999 V2000
   -0.4368    1.2732    1.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.5512   -0.8209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -2.0834    1.5679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687    0.1054   -2.0602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4246   -0.5153   -0.3262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -0.5056    0.3513 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.4062   -0.0452 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509   -2.4041   -0.3977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2603   -0.3003    1.3512 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5855   -1.5645    0.7752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8896   -1.7287   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.3985    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9657    2.2463    1.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1839    1.6808    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8981   -1.6842    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610    2.7210    0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3857   -0.0604   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849   -1.4201   -0.6072 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4882    0.0052   -0.5106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.9906   -1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    0.2892    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    2.3031   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    1.6017    0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4078    2.6088   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6285   -0.4221    2.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -2.3698    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5256   -1.0677   -1.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    3.2506    0.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870    2.3314    2.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1647    2.3213   -0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8919    3.5337   -0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5556    3.1410    1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808   -1.5967   -1.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -2.2996   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728   -3.3443   -0.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7899   -0.1889   -2.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.7633   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0369   -0.4683    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    3.0873   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8496    1.8409    1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7678    3.6310   -0.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 36  1  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 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
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 15 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
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 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
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 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00567

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1

> <INCHI_KEY>
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N

> <FORMULA>
C16H17N3O4S

> <MOLECULAR_WEIGHT>
347.389

> <EXACT_MASS>
347.093976737

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997245419587982

> <JCHEM_AVERAGE_POLARIZABILITY>
32.51737213789093

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
-2.142065140712305

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.912235819211977

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.259964562088311

> <JCHEM_PKA_STRONGEST_BASIC>
7.228535382145828

> <JCHEM_POLAR_SURFACE_AREA>
112.72999999999999

> <JCHEM_REFRACTIVITY>
88.97360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

$$$$