Mrv0541 04191212162D          

 34 37  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7530   -3.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2380   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.8076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9567   -2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080   -3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -4.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559   -4.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -3.4709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4130   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1829   -1.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 22  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  3  2  0  0  0  0
  2  3  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  7 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 31  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
  8 26  2  0  0  0  0
 10 27  1  6  0  0  0
 22 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01061

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC(=O)N1CCNC1=O)(C(=O)N[C@@H]1C(=O)N2[C@@H](C(O)=O)C(C)(C)S[C@]12[H])C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O6S/c1-20(2)13(17(28)29)25-15(27)12(16(25)32-20)22-14(26)11(10-6-4-3-5-7-10)23-19(31)24-9-8-21-18(24)30/h3-7,11-13,16H,8-9H2,1-2H3,(H,21,30)(H,22,26)(H,23,31)(H,28,29)/t11-,12-,13+,16-/m1/s1

> <INCHI_KEY>
JTWOMNBEOCYFNV-NFFDBFGFSA-N

> <FORMULA>
C20H23N5O6S

> <MOLECULAR_WEIGHT>
461.492

> <EXACT_MASS>
461.136904183

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999723240357643

> <JCHEM_AVERAGE_POLARIZABILITY>
44.96659909165919

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
-0.3251712750000002

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.613684897295446

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4850654853394207

> <JCHEM_PKA_STRONGEST_BASIC>
-5.940777343638934

> <JCHEM_POLAR_SURFACE_AREA>
148.15

> <JCHEM_REFRACTIVITY>
111.71099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01061

> <SECONDARY_ACCESSION_NUMBERS>
APRD00814

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Azlocillin

> <SYNONYMS>
(2S,5R,6R)-3,3-dimethyl-7-oxo-6-{[(2R)-2-{[(2-oxoimidazolidin-1-yl)carbonyl]amino}-2-phenylacetyl]amino}-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid; Azlocilina; Azlocillin; Azlocilline; Azlocillinum

> <INTERNATIONAL_BRANDS>
Azlin; Securopen

> <SALTS>
Azlocillin sodium

$$$$