18381
  -OEChem-02052009143D

 47 50  0     1  0  0  0  0  0999 V2000
    1.7543   -1.4304   -2.6861 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4437   -1.2622    2.7499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    0.8795   -1.5973 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7573    0.3238    2.7519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3728   -1.0327   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784    0.9148    1.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    2.8642   -0.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.4906   -0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5706    1.0770    0.6683 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6038    1.1885    0.7731 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -0.7215   -0.2674 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    1.9220   -0.1372 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9993    0.0752   -1.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508   -0.0338    0.0338 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6794    1.8605    1.0216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7225    0.9759    1.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0007    0.9650   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9330   -1.3056   -2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6855    0.0306    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.7591   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8548    0.9778   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253   -0.3934   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    1.5068   -0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -1.4193    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296    2.8661   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910   -1.9574   -1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.8816    1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4251   -2.9519   -0.9243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -2.8761    1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0930   -3.4113    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    2.9060   -0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.9552    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5343    2.8181    1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038    1.9533   -1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009    1.1128   -3.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9972    0.5102   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6300   -1.2391   -3.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270   -1.9658   -1.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9105   -1.7995   -2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.3341    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3177   -1.0084    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    2.8653   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    3.3115   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    3.5063    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -3.3817   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554   -3.2453    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598   -4.1851    0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  1  0  0  0  0
  5 41  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
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 10 40  1  0  0  0  0
 11 22  2  0  0  0  0
 12 15  1  0  0  0  0
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 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C1=C(C)ON=C1C1=C(Cl)C=CC=C1Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2N3O5S/c1-7-10(12(23-29-7)11-8(20)5-4-6-9(11)21)15(25)22-13-16(26)24-14(18(27)28)19(2,3)30-17(13)24/h4-6,13-14,17H,1-3H3,(H,22,25)(H,27,28)/t13-,14+,17-/m1/s1

> <INCHI_KEY>
YFAGHNZHGGCZAX-JKIFEVAISA-N

> <FORMULA>
C19H17Cl2N3O5S

> <MOLECULAR_WEIGHT>
470.326

> <EXACT_MASS>
469.026596773

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9994402201265915

> <JCHEM_AVERAGE_POLARIZABILITY>
42.86277228503599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.9057843346666665

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.64233154203183

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.748608753385313

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7081568099219558

> <JCHEM_POLAR_SURFACE_AREA>
112.74

> <JCHEM_REFRACTIVITY>
111.44189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mepivacaine

> <JCHEM_VEBER_RULE>
0

$$$$