30699
  -OEChem-02052017493D

 45 47  0     1  0  0  0  0  0999 V2000
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    5.2600   -0.4368   -0.7075 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3193    0.7654    2.2628 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6848    0.2719   -0.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    0.1295    2.9316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411   -1.8181    1.7457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.8346    1.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1112   -1.5447   -0.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.1177    0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.8679   -0.6308 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566   -2.9733   -0.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1999    2.2247   -0.2881 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2511    2.3316    0.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8140    1.2872    1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303    0.2909    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    0.2514   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    1.0388   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5687   -0.5781   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5654   -0.6056    1.8124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6341    1.6564   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5866    1.1598   -1.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9115   -0.3410   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -1.4267   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9960    0.6790   -0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9568   -1.6230   -1.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -2.0029    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196   -2.3976   -1.5089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2759   -2.7605    0.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8279    3.0860   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4794    3.3123    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7792    1.9118   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    0.4140   -2.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1506    1.6874   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -1.1545    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -1.2886   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    1.8837   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    1.0737   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8114   -0.4309    3.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9664    0.1755   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8515    1.2182   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857   -1.1973   -2.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.8721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484   -2.5806   -2.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -3.2295    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB01139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CSC1=CC=NC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O6S2/c1-9(21)26-6-10-7-28-16-13(15(23)20(16)14(10)17(24)25)19-12(22)8-27-11-2-4-18-5-3-11/h2-5,13,16H,6-8H2,1H3,(H,19,22)(H,24,25)/t13-,16-/m1/s1

> <INCHI_KEY>
UQLLWWBDSUHNEB-CZUORRHYSA-N

> <FORMULA>
C17H17N3O6S2

> <MOLECULAR_WEIGHT>
423.463

> <EXACT_MASS>
423.055876671

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9900425552281477

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62512857543864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R,7R)-3-[(acetyloxy)methyl]-8-oxo-7-[2-(pyridin-4-ylsulfanyl)acetamido]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-2.053037928674132

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.539261441674375

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3542781760615754

> <JCHEM_PKA_STRONGEST_BASIC>
4.993812157943755

> <JCHEM_POLAR_SURFACE_AREA>
125.9

> <JCHEM_REFRACTIVITY>
102.4307

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

$$$$